diff --git "a/bench_data/InsertBetweenAtomsAction.json" "b/bench_data/InsertBetweenAtomsAction.json" new file mode 100644--- /dev/null +++ "b/bench_data/InsertBetweenAtomsAction.json" @@ -0,0 +1,5002 @@ +[ + { + "action_prompt": "Insert Fe between atoms at indices 47 and 22 that are 1.8800 Å from 47 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3Mn2(GeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mn2(GeO4)3\n_chemical_formula_sum 'Na12 Mn8 Ge12 O48'\n_cell_volume 923.3587\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.2500 0.8749 1\n Na Na1 1 0.8752 0.7504 0.6250 1\n Na Na2 1 0.7500 0.6250 0.8751 1\n Na Na3 1 0.2498 0.8752 0.6248 1\n Na Na4 1 0.8750 0.6254 0.2501 1\n Na Na5 1 0.6251 0.8751 0.7501 1\n Na Na6 1 0.3750 0.7500 0.1251 1\n Na Na7 1 0.1248 0.2496 0.3750 1\n Na Na8 1 0.2500 0.3750 0.1249 1\n Na Na9 1 0.7502 0.1248 0.3752 1\n Na Na10 1 0.1250 0.3746 0.7499 1\n Na Na11 1 0.3749 0.1249 0.2499 1\n Mn Mn12 1 0.5000 0.5000 0.5000 1\n Mn Mn13 1 0.5000 0.5000 0.0000 1\n Mn Mn14 1 0.5000 0.0000 0.5000 1\n Mn Mn15 1 0.0000 0.5000 0.5000 1\n Mn Mn16 1 0.5000 0.0000 0.0000 1\n Mn Mn17 1 0.0000 0.0000 0.5000 1\n Mn Mn18 1 0.0000 0.5000 0.0000 1\n Mn Mn19 1 0.0000 1.0000 1.0000 1\n Ge Ge20 1 0.8749 0.1248 0.7498 1\n Ge Ge21 1 0.1251 0.8752 0.2502 1\n Ge Ge22 1 0.2501 0.6250 0.3750 1\n Ge Ge23 1 0.1250 0.7500 0.8750 1\n Ge Ge24 1 0.7502 0.8751 0.1252 1\n Ge Ge25 1 0.3748 0.2499 0.6250 1\n Ge Ge26 1 0.6252 0.7501 0.3750 1\n Ge Ge27 1 0.8750 0.2500 0.1250 1\n Ge Ge28 1 0.2498 0.1249 0.8748 1\n Ge Ge29 1 0.7499 0.3750 0.6250 1\n Ge Ge30 1 0.3749 0.6250 0.7500 1\n Ge Ge31 1 0.6251 0.3750 0.2500 1\n O O32 1 0.8054 0.4179 0.8187 1\n O O33 1 0.0811 0.8867 0.4003 1\n O O34 1 0.6813 0.0992 0.9867 1\n O O35 1 0.6947 0.5135 0.6126 1\n O O36 1 0.6945 0.6811 0.0815 1\n O O37 1 0.5133 0.6125 0.6946 1\n O O38 1 0.0993 0.6127 0.4180 1\n O O39 1 0.6120 0.6946 0.5132 1\n O O40 1 0.4008 0.8187 0.5135 1\n O O41 1 0.8870 0.9866 0.8055 1\n O O42 1 0.9865 0.8052 0.8872 1\n O O43 1 0.0820 0.6946 0.6813 1\n O O44 1 0.6128 0.4180 0.0992 1\n O O45 1 0.5132 0.4009 0.8187 1\n O O46 1 0.6813 0.0822 0.6945 1\n O O47 1 0.4185 0.0996 0.6130 1\n O O48 1 0.8188 0.5134 0.4007 1\n O O49 1 0.4011 0.0826 0.8880 1\n O O50 1 0.0998 0.9864 0.6809 1\n O O51 1 0.5992 0.1813 0.4865 1\n O O52 1 0.9869 0.6814 0.0989 1\n O O53 1 0.8191 0.8056 0.4189 1\n O O54 1 0.8874 0.4010 0.0822 1\n O O55 1 0.8055 0.8877 0.9868 1\n O O56 1 0.1946 0.5821 0.1813 1\n O O57 1 0.9189 0.1133 0.5997 1\n O O58 1 0.3187 0.9008 0.0133 1\n O O59 1 0.3053 0.4865 0.3874 1\n O O60 1 0.3055 0.3189 0.9185 1\n O O61 1 0.4867 0.3875 0.3054 1\n O O62 1 0.9007 0.3873 0.5820 1\n O O63 1 0.3880 0.3054 0.4868 1\n O O64 1 0.1945 0.1123 0.0132 1\n O O65 1 0.1126 0.5990 0.9178 1\n O O66 1 0.1809 0.1944 0.5811 1\n O O67 1 0.5822 0.1812 0.1948 1\n O O68 1 0.0132 0.3186 0.9011 1\n O O69 1 0.9002 0.0136 0.3191 1\n O O70 1 0.5989 0.9174 0.1120 1\n O O71 1 0.1812 0.4866 0.5993 1\n O O72 1 0.5815 0.9004 0.3870 1\n O O73 1 0.3187 0.9178 0.3055 1\n O O74 1 0.4868 0.5991 0.1813 1\n O O75 1 0.3872 0.5820 0.9008 1\n O O76 1 0.9180 0.3054 0.3187 1\n O O77 1 0.0135 0.1948 0.1128 1\n O O78 1 0.1130 0.0134 0.1945 1\n O O79 1 0.4178 0.8188 0.8052 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Mn8Ge12O48Fe\n_chemical_formula_sum \"Na12 Mn8 Ge12 O48 Fe1\"\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6250 0.2500 0.8749 1.0000\n Na Na2 1.0000 0.8752 0.7504 0.6250 1.0000\n Na Na3 1.0000 0.7500 0.6250 0.8751 1.0000\n Na Na4 1.0000 0.2498 0.8752 0.6248 1.0000\n Na Na5 1.0000 0.8750 0.6254 0.2501 1.0000\n Na Na6 1.0000 0.6251 0.8751 0.7501 1.0000\n Na Na7 1.0000 0.3750 0.7500 0.1251 1.0000\n Na Na8 1.0000 0.1248 0.2496 0.3750 1.0000\n Na Na9 1.0000 0.2500 0.3750 0.1249 1.0000\n Na Na10 1.0000 0.7502 0.1248 0.3752 1.0000\n Na Na11 1.0000 0.1250 0.3746 0.7499 1.0000\n Na Na12 1.0000 0.3749 0.1249 0.2499 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mn Mn5 1.0000 0.5000 1e-06 1e-06 1.0000\n Mn Mn6 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn8 1.0000 0.0000 1.0000 1.0000 1.0000\n Ge Ge1 1.0000 0.8749 0.1248 0.7498 1.0000\n Ge Ge2 1.0000 0.1251 0.8752 0.2502 1.0000\n Ge Ge3 1.0000 0.2501 0.6250 0.3750 1.0000\n Ge Ge4 1.0000 0.1250 0.7500 0.8750 1.0000\n Ge Ge5 1.0000 0.7502 0.8751 0.1252 1.0000\n Ge Ge6 1.0000 0.3748 0.2499 0.6250 1.0000\n Ge Ge7 1.0000 0.6252 0.7501 0.3750 1.0000\n Ge Ge8 1.0000 0.8750 0.2500 0.1250 1.0000\n Ge Ge9 1.0000 0.2498 0.1249 0.8748 1.0000\n Ge Ge10 1.0000 0.7499 0.3750 0.6250 1.0000\n Ge Ge11 1.0000 0.3749 0.6250 0.7500 1.0000\n Ge Ge12 1.0000 0.6251 0.3750 0.2500 1.0000\n O O1 1.0000 0.8054 0.4179 0.8187 1.0000\n O O2 1.0000 0.0811 0.8867 0.4003 1.0000\n O O3 1.0000 0.6813 0.0992 0.9867 1.0000\n O O4 1.0000 0.6947 0.5135 0.6126 1.0000\n O O5 1.0000 0.6945 0.6811 0.0815 1.0000\n O O6 1.0000 0.5133 0.6125 0.6946 1.0000\n O O7 1.0000 0.0993 0.6127 0.4180 1.0000\n O O8 1.0000 0.6120 0.6946 0.5132 1.0000\n O O9 1.0000 0.4008 0.8187 0.5135 1.0000\n O O10 1.0000 0.8870 0.9866 0.8055 1.0000\n O O11 1.0000 0.9865 0.8052 0.8872 1.0000\n O O12 1.0000 0.0820 0.6946 0.6813 1.0000\n O O13 1.0000 0.6128 0.4180 0.0992 1.0000\n O O14 1.0000 0.5132 0.4009 0.8187 1.0000\n O O15 1.0000 0.6813 0.0822 0.6945 1.0000\n O O16 1.0000 0.4185 0.0996 0.6130 1.0000\n O O17 1.0000 0.8188 0.5134 0.4007 1.0000\n O O18 1.0000 0.4011 0.0826 0.8880 1.0000\n O O19 1.0000 0.0998 0.9864 0.6809 1.0000\n O O20 1.0000 0.5992 0.1813 0.4865 1.0000\n O O21 1.0000 0.9869 0.6814 0.0989 1.0000\n O O22 1.0000 0.8191 0.8056 0.4189 1.0000\n O O23 1.0000 0.8874 0.4010 0.0822 1.0000\n O O24 1.0000 0.8055 0.8877 0.9868 1.0000\n O O25 1.0000 0.1946 0.5821 0.1813 1.0000\n O O26 1.0000 0.9189 0.1133 0.5997 1.0000\n O O27 1.0000 0.3187 0.9008 0.0133 1.0000\n O O28 1.0000 0.3053 0.4865 0.3874 1.0000\n O O29 1.0000 0.3055 0.3189 0.9185 1.0000\n O O30 1.0000 0.4867 0.3875 0.3054 1.0000\n O O31 1.0000 0.9007 0.3873 0.5820 1.0000\n O O32 1.0000 0.3880 0.3054 0.4868 1.0000\n O O33 1.0000 0.1945 0.1123 0.0132 1.0000\n O O34 1.0000 0.1126 0.5990 0.9178 1.0000\n O O35 1.0000 0.1809 0.1944 0.5811 1.0000\n O O36 1.0000 0.5822 0.1812 0.1948 1.0000\n O O37 1.0000 0.0132 0.3186 0.9011 1.0000\n O O38 1.0000 0.9002 0.0136 0.3191 1.0000\n O O39 1.0000 0.5989 0.9174 0.1120 1.0000\n O O40 1.0000 0.1812 0.4866 0.5993 1.0000\n O O41 1.0000 0.5815 0.9004 0.3870 1.0000\n O O42 1.0000 0.3187 0.9178 0.3055 1.0000\n O O43 1.0000 0.4868 0.5991 0.1813 1.0000\n O O44 1.0000 0.3872 0.5820 0.9008 1.0000\n O O45 1.0000 0.9180 0.3054 0.3187 1.0000\n O O46 1.0000 0.0135 0.1948 0.1128 1.0000\n O O47 1.0000 0.1130 0.0134 0.1945 1.0000\n O O48 1.0000 0.4178 0.8188 0.8052 1.0000\n Fe Fe1 1.0000 0.3754 0.2340 0.5521 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 6 and 5 that are 4.0300 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 183.4765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0444 0.9639 0.9974 1\n Cr Cr1 1 0.9639 0.0444 0.4974 1\n Cr Cr2 1 0.3728 0.5436 0.9155 1\n Cr Cr3 1 0.5436 0.3728 0.4155 1\n N N4 1 0.2785 0.1536 0.4661 1\n N N5 1 0.1536 0.2785 0.9661 1\n N N6 1 0.8982 0.8631 0.2812 1\n N N7 1 0.8631 0.8982 0.7812 1\n N N8 1 0.4805 0.5504 0.6258 1\n N N9 1 0.5504 0.4805 0.1258 1\n N N10 1 0.2621 0.7988 0.9636 1\n N N11 1 0.7988 0.2621 0.4636 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4N8Lu\n_chemical_formula_sum \"Cr4 N8 Lu1\"\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0444 0.9639 0.9974 1.0000\n Cr Cr2 1.0000 0.9639 0.0444 0.4974 1.0000\n Cr Cr3 1.0000 0.3728 0.5436 0.9155 1.0000\n Cr Cr4 1.0000 0.5436 0.3728 0.4155 1.0000\n N N1 1.0000 0.2785 0.1536 0.4661 1.0000\n N N2 1.0000 0.1536 0.2785 0.9661 1.0000\n N N3 1.0000 0.8982 0.8631 0.2812 1.0000\n N N4 1.0000 0.8631 0.8982 0.7812 1.0000\n N N5 1.0000 0.4805 0.5504 0.6258 1.0000\n N N6 1.0000 0.5504 0.4805 0.1258 1.0000\n N N7 1.0000 0.2621 0.7988 0.9636 1.0000\n N N8 1.0000 0.7988 0.2621 0.4636 1.0000\n Lu Lu1 1.0000 0.3723 0.4502 0.7649 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 12 and 13 that are 5.0900 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg6NbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCd\n_chemical_formula_sum 'Mg12 Nb2 Cd2'\n_cell_volume 339.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2515 0.0819 1\n Mg Mg1 1 0.0000 0.7485 0.0819 1\n Mg Mg2 1 0.0000 0.0000 0.3345 1\n Mg Mg3 1 0.5000 0.7409 0.4136 1\n Mg Mg4 1 0.5000 0.2591 0.4136 1\n Mg Mg5 1 0.5000 0.0000 0.1669 1\n Mg Mg6 1 0.0000 0.7515 0.5819 1\n Mg Mg7 1 0.0000 0.2485 0.5819 1\n Mg Mg8 1 0.0000 0.5000 0.8345 1\n Mg Mg9 1 0.5000 0.2409 0.9136 1\n Mg Mg10 1 0.5000 0.7591 0.9136 1\n Mg Mg11 1 0.5000 0.5000 0.6669 1\n Nb Nb12 1 0.0000 0.5000 0.3337 1\n Nb Nb13 1 0.0000 0.0000 0.8337 1\n Cd Cd14 1 0.5000 0.5000 0.1739 1\n Cd Cd15 1 0.5000 0.0000 0.6739 1\n", + "output": "data_image0\n_chemical_formula_structural Mg12Nb2Cd2Pr\n_chemical_formula_sum \"Mg12 Nb2 Cd2 Pr1\"\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2515 0.0819 1.0000\n Mg Mg2 1.0000 0.0000 0.7485 0.0819 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3345 1.0000\n Mg Mg4 1.0000 0.5000 0.7409 0.4136 1.0000\n Mg Mg5 1.0000 0.5000 0.2591 0.4136 1.0000\n Mg Mg6 1.0000 0.5000 0.0000 0.1669 1.0000\n Mg Mg7 1.0000 0.0000 0.7515 0.5819 1.0000\n Mg Mg8 1.0000 0.0000 0.2485 0.5819 1.0000\n Mg Mg9 1.0000 0.0000 0.5000 0.8345 1.0000\n Mg Mg10 1.0000 0.5000 0.2409 0.9136 1.0000\n Mg Mg11 1.0000 0.5000 0.7591 0.9136 1.0000\n Mg Mg12 1.0000 0.5000 0.5000 0.6669 1.0000\n Nb Nb1 1.0000 0.0000 0.5000 0.3337 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.8337 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.1739 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6739 1.0000\n Pr Pr1 1.0000 0.0000 0.0958 0.7379 1.0000\n" + }, + { + "action_prompt": "Insert Sb between atoms at indices 0 and 14 that are 0.2800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_HfMg6Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMg6Mo\n_chemical_formula_sum 'Hf2 Mg12 Mo2'\n_cell_volume 333.6952\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5000 0.5000 0.1976 1\n Hf Hf1 1 0.5000 0.0000 0.6976 1\n Mg Mg2 1 0.0000 0.7460 0.0746 1\n Mg Mg3 1 0.0000 0.2540 0.0746 1\n Mg Mg4 1 0.0000 0.0000 0.3270 1\n Mg Mg5 1 0.5000 0.2571 0.4277 1\n Mg Mg6 1 0.5000 0.7429 0.4277 1\n Mg Mg7 1 0.5000 0.0000 0.1692 1\n Mg Mg8 1 0.0000 0.2460 0.5746 1\n Mg Mg9 1 0.0000 0.7540 0.5746 1\n Mg Mg10 1 0.0000 0.5000 0.8270 1\n Mg Mg11 1 0.5000 0.7571 0.9277 1\n Mg Mg12 1 0.5000 0.2429 0.9277 1\n Mg Mg13 1 0.5000 0.5000 0.6692 1\n Mo Mo14 1 0.0000 0.5000 0.3017 1\n Mo Mo15 1 0.0000 0.0000 0.8017 1\n", + "output": "data_image0\n_chemical_formula_structural Hf2Mg12Mo2Sb\n_chemical_formula_sum \"Hf2 Mg12 Mo2 Sb1\"\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.5000 0.5000 0.1976 1.0000\n Hf Hf2 1.0000 0.5000 0.0000 0.6976 1.0000\n Mg Mg1 1.0000 0.0000 0.7460 0.0746 1.0000\n Mg Mg2 1.0000 0.0000 0.2540 0.0746 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3270 1.0000\n Mg Mg4 1.0000 0.5000 0.2571 0.4277 1.0000\n Mg Mg5 1.0000 0.5000 0.7429 0.4277 1.0000\n Mg Mg6 1.0000 0.5000 0.0000 0.1692 1.0000\n Mg Mg7 1.0000 0.0000 0.2460 0.5746 1.0000\n Mg Mg8 1.0000 0.0000 0.7540 0.5746 1.0000\n Mg Mg9 1.0000 0.0000 0.5000 0.8270 1.0000\n Mg Mg10 1.0000 0.5000 0.7571 0.9277 1.0000\n Mg Mg11 1.0000 0.5000 0.2429 0.9277 1.0000\n Mg Mg12 1.0000 0.5000 0.5000 0.6692 1.0000\n Mo Mo1 1.0000 0.0000 0.5000 0.3017 1.0000\n Mo Mo2 1.0000 0.0000 0.0000 0.8017 1.0000\n Sb Sb1 1.0000 0.4476 0.5000 0.2085 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 27 and 3 that are 4.9600 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2ZnB6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZnB6O11\n_chemical_formula_sum 'Na4 Zn2 B12 O22'\n_cell_volume 439.0402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2653 0.4427 0.5344 1\n Na Na1 1 0.4427 0.2653 0.0344 1\n Na Na2 1 0.7347 0.5573 0.4656 1\n Na Na3 1 0.5573 0.7347 0.9656 1\n Zn Zn4 1 0.1318 0.8682 0.7500 1\n Zn Zn5 1 0.8682 0.1318 0.2500 1\n B B6 1 0.7875 0.7402 0.6541 1\n B B7 1 0.7402 0.7875 0.1541 1\n B B8 1 0.8928 0.2940 0.9878 1\n B B9 1 0.2940 0.8928 0.4878 1\n B B10 1 0.9080 0.3247 0.7657 1\n B B11 1 0.3247 0.9080 0.2657 1\n B B12 1 0.6753 0.0920 0.7343 1\n B B13 1 0.0920 0.6753 0.2343 1\n B B14 1 0.1072 0.7060 0.0122 1\n B B15 1 0.7060 0.1072 0.5122 1\n B B16 1 0.2598 0.2125 0.8459 1\n B B17 1 0.2125 0.2598 0.3459 1\n O O18 1 0.7461 0.8383 0.7502 1\n O O19 1 0.8383 0.7461 0.2502 1\n O O20 1 0.7905 0.3728 0.8887 1\n O O21 1 0.3728 0.7905 0.3887 1\n O O22 1 0.8521 0.5162 0.6625 1\n O O23 1 0.5162 0.8521 0.1625 1\n O O24 1 0.1265 0.2299 0.9656 1\n O O25 1 0.2299 0.1265 0.4656 1\n O O26 1 0.7701 0.8735 0.5344 1\n O O27 1 0.8735 0.7701 0.0344 1\n O O28 1 0.8686 0.1314 0.7500 1\n O O29 1 0.1314 0.8686 0.2500 1\n O O30 1 0.2862 0.7615 0.6032 1\n O O31 1 0.7615 0.2862 0.1032 1\n O O32 1 0.1617 0.2539 0.7498 1\n O O33 1 0.2539 0.1617 0.2498 1\n O O34 1 0.4838 0.1479 0.8375 1\n O O35 1 0.1479 0.4838 0.3375 1\n O O36 1 0.2385 0.7138 0.8968 1\n O O37 1 0.7138 0.2385 0.3968 1\n O O38 1 0.6272 0.2095 0.6113 1\n O O39 1 0.2095 0.6272 0.1113 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Zn2B12O22Cl\n_chemical_formula_sum \"Na4 Zn2 B12 O22 Cl1\"\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2653 0.4427 0.5344 1.0000\n Na Na2 1.0000 0.4427 0.2653 0.0344 1.0000\n Na Na3 1.0000 0.7347 0.5573 0.4656 1.0000\n Na Na4 1.0000 0.5573 0.7347 0.9656 1.0000\n Zn Zn1 1.0000 0.1318 0.8682 0.7500 1.0000\n Zn Zn2 1.0000 0.8682 0.1318 0.2500 1.0000\n B B1 1.0000 0.7875 0.7402 0.6541 1.0000\n B B2 1.0000 0.7402 0.7875 0.1541 1.0000\n B B3 1.0000 0.8928 0.2940 0.9878 1.0000\n B B4 1.0000 0.2940 0.8928 0.4878 1.0000\n B B5 1.0000 0.9080 0.3247 0.7657 1.0000\n B B6 1.0000 0.3247 0.9080 0.2657 1.0000\n B B7 1.0000 0.6753 0.0920 0.7343 1.0000\n B B8 1.0000 0.0920 0.6753 0.2343 1.0000\n B B9 1.0000 0.1072 0.7060 0.0122 1.0000\n B B10 1.0000 0.7060 0.1072 0.5122 1.0000\n B B11 1.0000 0.2598 0.2125 0.8459 1.0000\n B B12 1.0000 0.2125 0.2598 0.3459 1.0000\n O O1 1.0000 0.7461 0.8383 0.7502 1.0000\n O O2 1.0000 0.8383 0.7461 0.2502 1.0000\n O O3 1.0000 0.7905 0.3728 0.8887 1.0000\n O O4 1.0000 0.3728 0.7905 0.3887 1.0000\n O O5 1.0000 0.8521 0.5162 0.6625 1.0000\n O O6 1.0000 0.5162 0.8521 0.1625 1.0000\n O O7 1.0000 0.1265 0.2299 0.9656 1.0000\n O O8 1.0000 0.2299 0.1265 0.4656 1.0000\n O O9 1.0000 0.7701 0.8735 0.5344 1.0000\n O O10 1.0000 0.8735 0.7701 0.0344 1.0000\n O O11 1.0000 0.8686 0.1314 0.7500 1.0000\n O O12 1.0000 0.1314 0.8686 0.2500 1.0000\n O O13 1.0000 0.2862 0.7615 0.6032 1.0000\n O O14 1.0000 0.7615 0.2862 0.1032 1.0000\n O O15 1.0000 0.1617 0.2539 0.7498 1.0000\n O O16 1.0000 0.2539 0.1617 0.2498 1.0000\n O O17 1.0000 0.4838 0.1479 0.8375 1.0000\n O O18 1.0000 0.1479 0.4838 0.3375 1.0000\n O O19 1.0000 0.2385 0.7138 0.8968 1.0000\n O O20 1.0000 0.7138 0.2385 0.3968 1.0000\n O O21 1.0000 0.6272 0.2095 0.6113 1.0000\n O O22 1.0000 0.2095 0.6272 0.1113 1.0000\n Cl Cl1 1.0000 0.7215 0.7531 0.4820 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 28 and 14 that are 6.6500 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb3B(SO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3B(SO4)3\n_chemical_formula_sum 'Rb12 B4 S12 O48'\n_cell_volume 1216.1053\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2926 0.3034 0.2423 1\n Rb Rb1 1 0.2074 0.4497 0.0108 1\n Rb Rb2 1 0.9389 0.1966 0.4892 1\n Rb Rb3 1 0.5611 0.0503 0.2577 1\n Rb Rb4 1 0.7074 0.6966 0.7577 1\n Rb Rb5 1 0.7926 0.5503 0.9892 1\n Rb Rb6 1 0.0611 0.8034 0.5108 1\n Rb Rb7 1 0.4389 0.9497 0.7423 1\n Rb Rb8 1 0.5549 0.7500 0.3049 1\n Rb Rb9 1 0.9451 0.2500 0.1951 1\n Rb Rb10 1 0.4451 0.2500 0.6951 1\n Rb Rb11 1 0.0549 0.7500 0.8049 1\n B B12 1 0.6688 0.4188 0.2500 1\n B B13 1 0.8312 0.0812 0.7500 1\n B B14 1 0.3312 0.5812 0.7500 1\n B B15 1 0.1688 0.9188 0.2500 1\n S S16 1 0.4679 0.4784 0.2607 1\n S S17 1 0.0321 0.2928 0.0105 1\n S S18 1 0.7823 0.0216 0.4895 1\n S S19 1 0.7177 0.2072 0.2393 1\n S S20 1 0.5321 0.5216 0.7393 1\n S S21 1 0.9679 0.7072 0.9895 1\n S S22 1 0.2177 0.9784 0.5105 1\n S S23 1 0.2823 0.7928 0.7607 1\n S S24 1 0.8109 0.7500 0.5609 1\n S S25 1 0.6891 0.2500 0.9391 1\n S S26 1 0.1891 0.2500 0.4391 1\n S S27 1 0.3109 0.7500 0.0609 1\n O O28 1 0.7204 0.4018 0.3489 1\n O O29 1 0.7796 0.1285 0.6814 1\n O O30 1 0.9470 0.0982 0.8186 1\n O O31 1 0.5530 0.3715 0.1511 1\n O O32 1 0.2796 0.5982 0.6511 1\n O O33 1 0.2204 0.8715 0.3186 1\n O O34 1 0.0530 0.9018 0.1814 1\n O O35 1 0.4470 0.6285 0.8489 1\n O O36 1 0.3800 0.3221 0.1057 1\n O O37 1 0.1200 0.2257 0.9421 1\n O O38 1 0.7836 0.1779 0.5579 1\n O O39 1 0.7164 0.2743 0.3943 1\n O O40 1 0.6200 0.6779 0.8943 1\n O O41 1 0.8800 0.7743 0.0579 1\n O O42 1 0.2164 0.8221 0.4421 1\n O O43 1 0.2836 0.7257 0.6057 1\n O O44 1 0.1643 0.1341 0.2435 1\n O O45 1 0.3357 0.5791 0.9698 1\n O O46 1 0.1094 0.3659 0.5302 1\n O O47 1 0.3906 0.9209 0.2565 1\n O O48 1 0.8357 0.8659 0.7565 1\n O O49 1 0.6643 0.4209 0.0302 1\n O O50 1 0.8906 0.6341 0.4698 1\n O O51 1 0.6094 0.0791 0.7435 1\n O O52 1 0.6992 0.6261 0.4123 1\n O O53 1 0.8008 0.2132 0.9269 1\n O O54 1 0.7862 0.8739 0.5731 1\n O O55 1 0.7138 0.2868 0.0877 1\n O O56 1 0.3008 0.3739 0.5877 1\n O O57 1 0.1992 0.7868 0.0731 1\n O O58 1 0.2138 0.1261 0.4269 1\n O O59 1 0.2862 0.7132 0.9123 1\n O O60 1 0.4377 0.6178 0.3004 1\n O O61 1 0.0623 0.3627 0.1802 1\n O O62 1 0.6826 0.8822 0.3198 1\n O O63 1 0.8174 0.1373 0.1996 1\n O O64 1 0.5623 0.3822 0.6996 1\n O O65 1 0.9377 0.6373 0.8198 1\n O O66 1 0.3174 0.1178 0.6802 1\n O O67 1 0.1826 0.8627 0.8004 1\n O O68 1 0.5211 0.5692 0.4470 1\n O O69 1 0.9789 0.4259 0.0481 1\n O O70 1 0.8778 0.9308 0.4519 1\n O O71 1 0.6222 0.0741 0.0530 1\n O O72 1 0.4789 0.4308 0.5530 1\n O O73 1 0.0211 0.5741 0.9519 1\n O O74 1 0.1222 0.0692 0.5481 1\n O O75 1 0.3778 0.9259 0.9470 1\n", + "output": "data_image0\n_chemical_formula_structural Rb12B4S12O48S\n_chemical_formula_sum \"Rb12 B4 S13 O48\"\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2926 0.3034 0.2423 1.0000\n Rb Rb2 1.0000 0.2074 0.4497 0.0108 1.0000\n Rb Rb3 1.0000 0.9389 0.1966 0.4892 1.0000\n Rb Rb4 1.0000 0.5611 0.0503 0.2577 1.0000\n Rb Rb5 1.0000 0.7074 0.6966 0.7577 1.0000\n Rb Rb6 1.0000 0.7926 0.5503 0.9892 1.0000\n Rb Rb7 1.0000 0.0611 0.8034 0.5108 1.0000\n Rb Rb8 1.0000 0.4389 0.9497 0.7423 1.0000\n Rb Rb9 1.0000 0.5549 0.7500 0.3049 1.0000\n Rb Rb10 1.0000 0.9451 0.2500 0.1951 1.0000\n Rb Rb11 1.0000 0.4451 0.2500 0.6951 1.0000\n Rb Rb12 1.0000 0.0549 0.7500 0.8049 1.0000\n B B1 1.0000 0.6688 0.4188 0.2500 1.0000\n B B2 1.0000 0.8312 0.0812 0.7500 1.0000\n B B3 1.0000 0.3312 0.5812 0.7500 1.0000\n B B4 1.0000 0.1688 0.9188 0.2500 1.0000\n S S1 1.0000 0.4679 0.4784 0.2607 1.0000\n S S2 1.0000 0.0321 0.2928 0.0105 1.0000\n S S3 1.0000 0.7823 0.0216 0.4895 1.0000\n S S4 1.0000 0.7177 0.2072 0.2393 1.0000\n S S5 1.0000 0.5321 0.5216 0.7393 1.0000\n S S6 1.0000 0.9679 0.7072 0.9895 1.0000\n S S7 1.0000 0.2177 0.9784 0.5105 1.0000\n S S8 1.0000 0.2823 0.7928 0.7607 1.0000\n S S9 1.0000 0.8109 0.7500 0.5609 1.0000\n S S10 1.0000 0.6891 0.2500 0.9391 1.0000\n S S11 1.0000 0.1891 0.2500 0.4391 1.0000\n S S12 1.0000 0.3109 0.7500 0.0609 1.0000\n O O1 1.0000 0.7204 0.4018 0.3489 1.0000\n O O2 1.0000 0.7796 0.1285 0.6814 1.0000\n O O3 1.0000 0.9470 0.0982 0.8186 1.0000\n O O4 1.0000 0.5530 0.3715 0.1511 1.0000\n O O5 1.0000 0.2796 0.5982 0.6511 1.0000\n O O6 1.0000 0.2204 0.8715 0.3186 1.0000\n O O7 1.0000 0.0530 0.9018 0.1814 1.0000\n O O8 1.0000 0.4470 0.6285 0.8489 1.0000\n O O9 1.0000 0.3800 0.3221 0.1057 1.0000\n O O10 1.0000 0.1200 0.2257 0.9421 1.0000\n O O11 1.0000 0.7836 0.1779 0.5579 1.0000\n O O12 1.0000 0.7164 0.2743 0.3943 1.0000\n O O13 1.0000 0.6200 0.6779 0.8943 1.0000\n O O14 1.0000 0.8800 0.7743 0.0579 1.0000\n O O15 1.0000 0.2164 0.8221 0.4421 1.0000\n O O16 1.0000 0.2836 0.7257 0.6057 1.0000\n O O17 1.0000 0.1643 0.1341 0.2435 1.0000\n O O18 1.0000 0.3357 0.5791 0.9698 1.0000\n O O19 1.0000 0.1094 0.3659 0.5302 1.0000\n O O20 1.0000 0.3906 0.9209 0.2565 1.0000\n O O21 1.0000 0.8357 0.8659 0.7565 1.0000\n O O22 1.0000 0.6643 0.4209 0.0302 1.0000\n O O23 1.0000 0.8906 0.6341 0.4698 1.0000\n O O24 1.0000 0.6094 0.0791 0.7435 1.0000\n O O25 1.0000 0.6992 0.6261 0.4123 1.0000\n O O26 1.0000 0.8008 0.2132 0.9269 1.0000\n O O27 1.0000 0.7862 0.8739 0.5731 1.0000\n O O28 1.0000 0.7138 0.2868 0.0877 1.0000\n O O29 1.0000 0.3008 0.3739 0.5877 1.0000\n O O30 1.0000 0.1992 0.7868 0.0731 1.0000\n O O31 1.0000 0.2138 0.1261 0.4269 1.0000\n O O32 1.0000 0.2862 0.7132 0.9123 1.0000\n O O33 1.0000 0.4377 0.6178 0.3004 1.0000\n O O34 1.0000 0.0623 0.3627 0.1802 1.0000\n O O35 1.0000 0.6826 0.8822 0.3198 1.0000\n O O36 1.0000 0.8174 0.1373 0.1996 1.0000\n O O37 1.0000 0.5623 0.3822 0.6996 1.0000\n O O38 1.0000 0.9377 0.6373 0.8198 1.0000\n O O39 1.0000 0.3174 0.1178 0.6802 1.0000\n O O40 1.0000 0.1826 0.8627 0.8004 1.0000\n O O41 1.0000 0.5211 0.5692 0.4470 1.0000\n O O42 1.0000 0.9789 0.4259 0.0481 1.0000\n O O43 1.0000 0.8778 0.9308 0.4519 1.0000\n O O44 1.0000 0.6222 0.0741 0.0530 1.0000\n O O45 1.0000 0.4789 0.4308 0.5530 1.0000\n O O46 1.0000 0.0211 0.5741 0.9519 1.0000\n O O47 1.0000 0.1222 0.0692 0.5481 1.0000\n O O48 1.0000 0.3778 0.9259 0.9470 1.0000\n S S13 1.0000 0.3925 0.5530 0.6869 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 4 and 2 that are 2.0900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMg6Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Ga\n_chemical_formula_sum 'Li2 Mg12 Ga2'\n_cell_volume 341.0192\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.1674 1\n Li Li1 1 0.5000 0.5000 0.6674 1\n Mg Mg2 1 0.5000 0.2492 0.4165 1\n Mg Mg3 1 0.5000 0.7508 0.4165 1\n Mg Mg4 1 0.0000 0.7494 0.0851 1\n Mg Mg5 1 0.0000 0.2506 0.0851 1\n Mg Mg6 1 0.0000 0.0000 0.3321 1\n Mg Mg7 1 0.0000 0.5000 0.3314 1\n Mg Mg8 1 0.5000 0.7492 0.9165 1\n Mg Mg9 1 0.5000 0.2508 0.9165 1\n Mg Mg10 1 0.0000 0.2494 0.5851 1\n Mg Mg11 1 0.0000 0.7506 0.5851 1\n Mg Mg12 1 0.0000 0.5000 0.8321 1\n Mg Mg13 1 0.0000 0.0000 0.8314 1\n Ga Ga14 1 0.5000 0.5000 0.1659 1\n Ga Ga15 1 0.5000 0.0000 0.6659 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mg12Ga2At\n_chemical_formula_sum \"Li2 Mg12 Ga2 At1\"\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.1674 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.6674 1.0000\n Mg Mg1 1.0000 0.5000 0.2492 0.4165 1.0000\n Mg Mg2 1.0000 0.5000 0.7508 0.4165 1.0000\n Mg Mg3 1.0000 0.0000 0.7494 0.0851 1.0000\n Mg Mg4 1.0000 0.0000 0.2506 0.0851 1.0000\n Mg Mg5 1.0000 0.0000 0.0000 0.3321 1.0000\n Mg Mg6 1.0000 0.0000 0.5000 0.3314 1.0000\n Mg Mg7 1.0000 0.5000 0.7492 0.9165 1.0000\n Mg Mg8 1.0000 0.5000 0.2508 0.9165 1.0000\n Mg Mg9 1.0000 0.0000 0.2494 0.5851 1.0000\n Mg Mg10 1.0000 0.0000 0.7506 0.5851 1.0000\n Mg Mg11 1.0000 0.0000 0.5000 0.8321 1.0000\n Mg Mg12 1.0000 0.0000 0.0000 0.8314 1.0000\n Ga Ga1 1.0000 0.5000 0.5000 0.1659 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.6659 1.0000\n At At1 1.0000 0.1939 0.5554 0.2136 1.0000\n" + }, + { + "action_prompt": "Insert Lv between atoms at indices 15 and 6 that are 4.7500 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg6VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6VSb\n_chemical_formula_sum 'Mg12 V2 Sb2'\n_cell_volume 345.3533\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2451 0.0814 1\n Mg Mg1 1 0.0000 0.7549 0.0814 1\n Mg Mg2 1 0.0000 0.5000 0.8348 1\n Mg Mg3 1 0.5000 0.2459 0.9143 1\n Mg Mg4 1 0.5000 0.7541 0.9143 1\n Mg Mg5 1 0.5000 0.5000 0.6679 1\n Mg Mg6 1 0.0000 0.7451 0.5814 1\n Mg Mg7 1 0.0000 0.2549 0.5814 1\n Mg Mg8 1 0.0000 0.0000 0.3348 1\n Mg Mg9 1 0.5000 0.7459 0.4143 1\n Mg Mg10 1 0.5000 0.2541 0.4143 1\n Mg Mg11 1 0.5000 0.0000 0.1679 1\n V V12 1 0.0000 0.5000 0.3316 1\n V V13 1 0.0000 0.0000 0.8316 1\n Sb Sb14 1 0.5000 0.5000 0.1742 1\n Sb Sb15 1 0.5000 0.0000 0.6742 1\n", + "output": "data_image0\n_chemical_formula_structural Mg12V2Sb2Lv\n_chemical_formula_sum \"Mg12 V2 Sb2 Lv1\"\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2451 0.0814 1.0000\n Mg Mg2 1.0000 0.0000 0.7549 0.0814 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.8348 1.0000\n Mg Mg4 1.0000 0.5000 0.2459 0.9143 1.0000\n Mg Mg5 1.0000 0.5000 0.7541 0.9143 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6679 1.0000\n Mg Mg7 1.0000 0.0000 0.7451 0.5814 1.0000\n Mg Mg8 1.0000 0.0000 0.2549 0.5814 1.0000\n Mg Mg9 1.0000 0.0000 0.0000 0.3348 1.0000\n Mg Mg10 1.0000 0.5000 0.7459 0.4143 1.0000\n Mg Mg11 1.0000 0.5000 0.2541 0.4143 1.0000\n Mg Mg12 1.0000 0.5000 0.0000 0.1679 1.0000\n V V1 1.0000 0.0000 0.5000 0.3316 1.0000\n V V2 1.0000 0.0000 0.0000 0.8316 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.1742 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6742 1.0000\n Lv Lv1 1.0000 0.0681 0.6437 0.5940 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 15 and 5 that are 0.5900 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMg6V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6V\n_chemical_formula_sum 'Li2 Mg12 V2'\n_cell_volume 342.9358\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.5000 0.8341 1\n Li Li1 1 0.0000 0.0000 0.3342 1\n Mg Mg2 1 0.0000 0.2514 0.0831 1\n Mg Mg3 1 0.0000 0.7486 0.0831 1\n Mg Mg4 1 0.5000 0.2436 0.9126 1\n Mg Mg5 1 0.5000 0.7564 0.9126 1\n Mg Mg6 1 0.5000 0.5000 0.1726 1\n Mg Mg7 1 0.5000 0.5000 0.6683 1\n Mg Mg8 1 0.0000 0.7514 0.5831 1\n Mg Mg9 1 0.0000 0.2486 0.5831 1\n Mg Mg10 1 0.5000 0.7436 0.4126 1\n Mg Mg11 1 0.5000 0.2564 0.4126 1\n Mg Mg12 1 0.5000 0.0000 0.6726 1\n Mg Mg13 1 0.5000 0.0000 0.1683 1\n V V14 1 0.0000 0.5000 0.3336 1\n V V15 1 0.0000 0.0000 0.8336 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mg12V2Fr\n_chemical_formula_sum \"Li2 Mg12 V2 Fr1\"\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.5000 0.8341 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.3342 1.0000\n Mg Mg1 1.0000 0.0000 0.2514 0.0831 1.0000\n Mg Mg2 1.0000 0.0000 0.7486 0.0831 1.0000\n Mg Mg3 1.0000 0.5000 0.2436 0.9126 1.0000\n Mg Mg4 1.0000 0.5000 0.7564 0.9126 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.1726 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6683 1.0000\n Mg Mg7 1.0000 0.0000 0.7514 0.5831 1.0000\n Mg Mg8 1.0000 0.0000 0.2486 0.5831 1.0000\n Mg Mg9 1.0000 0.5000 0.7436 0.4126 1.0000\n Mg Mg10 1.0000 0.5000 0.2564 0.4126 1.0000\n Mg Mg11 1.0000 0.5000 0.0000 0.6726 1.0000\n Mg Mg12 1.0000 0.5000 0.0000 0.1683 1.0000\n V V1 1.0000 0.0000 0.5000 0.3336 1.0000\n V V2 1.0000 0.0000 0.0000 0.8336 1.0000\n Fr Fr1 1.0000 0.0540 0.0817 0.8421 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 4 and 13 that are 2.9900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg6CdFe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdFe\n_chemical_formula_sum 'Mg12 Cd2 Fe2'\n_cell_volume 312.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2510 0.0848 1\n Mg Mg1 1 0.0000 0.7490 0.0848 1\n Mg Mg2 1 0.0000 0.5000 0.8357 1\n Mg Mg3 1 0.5000 0.2336 0.9072 1\n Mg Mg4 1 0.5000 0.7664 0.9072 1\n Mg Mg5 1 0.5000 0.5000 0.6637 1\n Mg Mg6 1 0.0000 0.7510 0.5848 1\n Mg Mg7 1 0.0000 0.2490 0.5848 1\n Mg Mg8 1 0.0000 0.0000 0.3357 1\n Mg Mg9 1 0.5000 0.7336 0.4072 1\n Mg Mg10 1 0.5000 0.2664 0.4072 1\n Mg Mg11 1 0.5000 0.0000 0.1637 1\n Cd Cd12 1 0.5000 0.5000 0.1691 1\n Cd Cd13 1 0.5000 0.0000 0.6691 1\n Fe Fe14 1 0.0000 0.5000 0.3475 1\n Fe Fe15 1 0.0000 0.0000 0.8475 1\n", + "output": "data_image0\n_chemical_formula_structural Mg12Cd2Fe2I\n_chemical_formula_sum \"Mg12 Cd2 Fe2 I1\"\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2510 0.0848 1.0000\n Mg Mg2 1.0000 0.0000 0.7490 0.0848 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.8357 1.0000\n Mg Mg4 1.0000 0.5000 0.2336 0.9072 1.0000\n Mg Mg5 1.0000 0.5000 0.7664 0.9072 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6637 1.0000\n Mg Mg7 1.0000 0.0000 0.7510 0.5848 1.0000\n Mg Mg8 1.0000 0.0000 0.2490 0.5848 1.0000\n Mg Mg9 1.0000 0.0000 0.0000 0.3357 1.0000\n Mg Mg10 1.0000 0.5000 0.7336 0.4072 1.0000\n Mg Mg11 1.0000 0.5000 0.2664 0.4072 1.0000\n Mg Mg12 1.0000 0.5000 0.0000 0.1637 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.1691 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6691 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.3475 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.8475 1.0000\n I I1 1.0000 0.5000 0.3350 0.7732 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 3 and 8 that are 5.5000 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_CsMg14Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMg14Mo\n_chemical_formula_sum 'Cs1 Mg14 Mo1'\n_cell_volume 385.9690\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1359 0.3179 0.1250 1\n Mg Mg1 1 0.1740 0.3370 0.6250 1\n Mg Mg2 1 0.1678 0.8339 0.6250 1\n Mg Mg3 1 0.6512 0.3261 0.1250 1\n Mg Mg4 1 0.6669 0.3421 0.6250 1\n Mg Mg5 1 0.6512 0.8251 0.1250 1\n Mg Mg6 1 0.6669 0.8248 0.6250 1\n Mg Mg7 1 0.3362 0.1518 0.3815 1\n Mg Mg8 1 0.3362 0.1518 0.8685 1\n Mg Mg9 1 0.3362 0.6844 0.3815 1\n Mg Mg10 1 0.3362 0.6844 0.8685 1\n Mg Mg11 1 0.8194 0.1597 0.4010 1\n Mg Mg12 1 0.8194 0.1597 0.8490 1\n Mg Mg13 1 0.8484 0.6742 0.3593 1\n Mg Mg14 1 0.8484 0.6742 0.8907 1\n Mo Mo15 1 0.2058 0.8529 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural CsMg14MoCl\n_chemical_formula_sum \"Cs1 Mg14 Mo1 Cl1\"\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1359 0.3179 0.1250 1.0000\n Mg Mg1 1.0000 0.1740 0.3370 0.6250 1.0000\n Mg Mg2 1.0000 0.1678 0.8339 0.6250 1.0000\n Mg Mg3 1.0000 0.6512 0.3261 0.1250 1.0000\n Mg Mg4 1.0000 0.6669 0.3421 0.6250 1.0000\n Mg Mg5 1.0000 0.6512 0.8251 0.1250 1.0000\n Mg Mg6 1.0000 0.6669 0.8248 0.6250 1.0000\n Mg Mg7 1.0000 0.3362 0.1518 0.3815 1.0000\n Mg Mg8 1.0000 0.3362 0.1518 0.8685 1.0000\n Mg Mg9 1.0000 0.3362 0.6844 0.3815 1.0000\n Mg Mg10 1.0000 0.3362 0.6844 0.8685 1.0000\n Mg Mg11 1.0000 0.8194 0.1597 0.4010 1.0000\n Mg Mg12 1.0000 0.8194 0.1597 0.8490 1.0000\n Mg Mg13 1.0000 0.8484 0.6742 0.3593 1.0000\n Mg Mg14 1.0000 0.8484 0.6742 0.8907 1.0000\n Mo Mo1 1.0000 0.2058 0.8529 0.1250 1.0000\n Cl Cl1 1.0000 0.4350 0.2065 0.6353 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 13 and 4 that are 2.6900 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 356.4894\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1814 0.8407 0.1250 1\n Mg Mg2 1 0.1601 0.8301 0.6250 1\n Mg Mg3 1 0.6593 0.3186 0.1250 1\n Mg Mg4 1 0.6699 0.3399 0.6250 1\n Mg Mg5 1 0.6593 0.8407 0.1250 1\n Mg Mg6 1 0.6699 0.8301 0.6250 1\n Mg Mg7 1 0.3327 0.1673 0.3850 1\n Mg Mg8 1 0.3327 0.1673 0.8650 1\n Mg Mg9 1 0.3327 0.6654 0.3850 1\n Mg Mg10 1 0.3327 0.6654 0.8650 1\n Mg Mg11 1 0.8346 0.1673 0.3850 1\n Mg Mg12 1 0.8346 0.1673 0.8650 1\n Mg Mg13 1 0.8333 0.6667 0.3619 1\n Mg Mg14 1 0.8333 0.6667 0.8881 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural CeMg14GaTb\n_chemical_formula_sum \"Ce1 Mg14 Ga1 Tb1\"\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1814 0.8407 0.1250 1.0000\n Mg Mg2 1.0000 0.1601 0.8301 0.6250 1.0000\n Mg Mg3 1.0000 0.6593 0.3186 0.1250 1.0000\n Mg Mg4 1.0000 0.6699 0.3399 0.6250 1.0000\n Mg Mg5 1.0000 0.6593 0.8407 0.1250 1.0000\n Mg Mg6 1.0000 0.6699 0.8301 0.6250 1.0000\n Mg Mg7 1.0000 0.3327 0.1673 0.3850 1.0000\n Mg Mg8 1.0000 0.3327 0.1673 0.8650 1.0000\n Mg Mg9 1.0000 0.3327 0.6654 0.3850 1.0000\n Mg Mg10 1.0000 0.3327 0.6654 0.8650 1.0000\n Mg Mg11 1.0000 0.8346 0.1673 0.3850 1.0000\n Mg Mg12 1.0000 0.8346 0.1673 0.8650 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3619 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8881 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n Tb Tb1 1.0000 0.6968 0.3936 0.5817 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 12 and 3 that are 3.2100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 370.9773\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1503 0.3251 0.1250 1\n Mg Mg1 1 0.1651 0.3326 0.6250 1\n Mg Mg2 1 0.1605 0.8303 0.6250 1\n Mg Mg3 1 0.6467 0.3152 0.1250 1\n Mg Mg4 1 0.6658 0.3370 0.6250 1\n Mg Mg5 1 0.6467 0.8315 0.1250 1\n Mg Mg6 1 0.6658 0.8288 0.6250 1\n Mg Mg7 1 0.3374 0.1666 0.3801 1\n Mg Mg8 1 0.3374 0.1666 0.8699 1\n Mg Mg9 1 0.3374 0.6709 0.3801 1\n Mg Mg10 1 0.3374 0.6709 0.8699 1\n Mg Mg11 1 0.8314 0.1657 0.3845 1\n Mg Mg12 1 0.8314 0.1657 0.8655 1\n Mg Mg13 1 0.8460 0.6730 0.3584 1\n Mg Mg14 1 0.8460 0.6730 0.8916 1\n Ga Ga15 1 0.1944 0.8472 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural CeMg14GaAg\n_chemical_formula_sum \"Ce1 Mg14 Ga1 Ag1\"\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1503 0.3251 0.1250 1.0000\n Mg Mg1 1.0000 0.1651 0.3326 0.6250 1.0000\n Mg Mg2 1.0000 0.1605 0.8303 0.6250 1.0000\n Mg Mg3 1.0000 0.6467 0.3152 0.1250 1.0000\n Mg Mg4 1.0000 0.6658 0.3370 0.6250 1.0000\n Mg Mg5 1.0000 0.6467 0.8315 0.1250 1.0000\n Mg Mg6 1.0000 0.6658 0.8288 0.6250 1.0000\n Mg Mg7 1.0000 0.3374 0.1666 0.3801 1.0000\n Mg Mg8 1.0000 0.3374 0.1666 0.8699 1.0000\n Mg Mg9 1.0000 0.3374 0.6709 0.3801 1.0000\n Mg Mg10 1.0000 0.3374 0.6709 0.8699 1.0000\n Mg Mg11 1.0000 0.8314 0.1657 0.3845 1.0000\n Mg Mg12 1.0000 0.8314 0.1657 0.8655 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.3584 1.0000\n Mg Mg14 1.0000 0.8460 0.6730 0.8916 1.0000\n Ga Ga1 1.0000 0.1944 0.8472 0.1250 1.0000\n Ag Ag1 1.0000 0.7558 0.2269 0.5624 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 2 and 0 that are 1.3000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_SrLiMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiMg14\n_chemical_formula_sum 'Sr1 Li1 Mg14'\n_cell_volume 392.2868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1667 0.3333 0.6250 1\n Li Li1 1 0.1667 0.3333 0.1250 1\n Mg Mg2 1 0.1677 0.8339 0.1250 1\n Mg Mg3 1 0.1742 0.8371 0.6250 1\n Mg Mg4 1 0.6661 0.3323 0.1250 1\n Mg Mg5 1 0.6629 0.3258 0.6250 1\n Mg Mg6 1 0.6661 0.8339 0.1250 1\n Mg Mg7 1 0.6629 0.8371 0.6250 1\n Mg Mg8 1 0.3365 0.1635 0.3646 1\n Mg Mg9 1 0.3365 0.1635 0.8854 1\n Mg Mg10 1 0.3365 0.6730 0.3646 1\n Mg Mg11 1 0.3365 0.6730 0.8854 1\n Mg Mg12 1 0.8270 0.1635 0.3646 1\n Mg Mg13 1 0.8270 0.1635 0.8854 1\n Mg Mg14 1 0.8333 0.6667 0.3793 1\n Mg Mg15 1 0.8333 0.6667 0.8707 1\n", + "output": "data_image0\n_chemical_formula_structural SrLiMg14Ne\n_chemical_formula_sum \"Sr1 Li1 Mg14 Ne1\"\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1667 0.3333 0.6250 1.0000\n Li Li1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1677 0.8339 0.1250 1.0000\n Mg Mg2 1.0000 0.1742 0.8371 0.6250 1.0000\n Mg Mg3 1.0000 0.6661 0.3323 0.1250 1.0000\n Mg Mg4 1.0000 0.6629 0.3258 0.6250 1.0000\n Mg Mg5 1.0000 0.6661 0.8339 0.1250 1.0000\n Mg Mg6 1.0000 0.6629 0.8371 0.6250 1.0000\n Mg Mg7 1.0000 0.3365 0.1635 0.3646 1.0000\n Mg Mg8 1.0000 0.3365 0.1635 0.8854 1.0000\n Mg Mg9 1.0000 0.3365 0.6730 0.3646 1.0000\n Mg Mg10 1.0000 0.3365 0.6730 0.8854 1.0000\n Mg Mg11 1.0000 0.8270 0.1635 0.3646 1.0000\n Mg Mg12 1.0000 0.8270 0.1635 0.8854 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3793 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8707 1.0000\n Ne Ne1 1.0000 0.1675 0.7282 0.2306 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 0 and 6 that are 1.6200 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_KSrMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrMg14\n_chemical_formula_sum 'K1 Sr1 Mg14'\n_cell_volume 420.4093\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1690 0.3345 0.1250 1\n Sr Sr1 1 0.1701 0.8350 0.1250 1\n Mg Mg2 1 0.1655 0.3328 0.6250 1\n Mg Mg3 1 0.1659 0.8330 0.6250 1\n Mg Mg4 1 0.6637 0.3345 0.1250 1\n Mg Mg5 1 0.6671 0.3327 0.6250 1\n Mg Mg6 1 0.6637 0.8293 0.1250 1\n Mg Mg7 1 0.6671 0.8344 0.6250 1\n Mg Mg8 1 0.3439 0.1707 0.3949 1\n Mg Mg9 1 0.3439 0.1707 0.8551 1\n Mg Mg10 1 0.3439 0.6732 0.3949 1\n Mg Mg11 1 0.3439 0.6732 0.8551 1\n Mg Mg12 1 0.8221 0.1611 0.3826 1\n Mg Mg13 1 0.8221 0.1611 0.8674 1\n Mg Mg14 1 0.8241 0.6620 0.3816 1\n Mg Mg15 1 0.8241 0.6620 0.8684 1\n", + "output": "data_image0\n_chemical_formula_structural KSrMg14Ag\n_chemical_formula_sum \"K1 Sr1 Mg14 Ag1\"\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1690 0.3345 0.1250 1.0000\n Sr Sr1 1.0000 0.1701 0.8350 0.1250 1.0000\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.1659 0.8330 0.6250 1.0000\n Mg Mg3 1.0000 0.6637 0.3345 0.1250 1.0000\n Mg Mg4 1.0000 0.6671 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.6637 0.8293 0.1250 1.0000\n Mg Mg6 1.0000 0.6671 0.8344 0.6250 1.0000\n Mg Mg7 1.0000 0.3439 0.1707 0.3949 1.0000\n Mg Mg8 1.0000 0.3439 0.1707 0.8551 1.0000\n Mg Mg9 1.0000 0.3439 0.6732 0.3949 1.0000\n Mg Mg10 1.0000 0.3439 0.6732 0.8551 1.0000\n Mg Mg11 1.0000 0.8221 0.1611 0.3826 1.0000\n Mg Mg12 1.0000 0.8221 0.1611 0.8674 1.0000\n Mg Mg13 1.0000 0.8241 0.6620 0.3816 1.0000\n Mg Mg14 1.0000 0.8241 0.6620 0.8684 1.0000\n Ag Ag1 1.0000 0.4094 0.5750 0.1250 1.0000\n" + }, + { + "action_prompt": "Insert Cm between atoms at indices 12 and 1 that are 2.9100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14NbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14NbCu\n_chemical_formula_sum 'Mg14 Nb1 Cu1'\n_cell_volume 339.5445\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1681 0.3340 0.6250 1\n Mg Mg1 1 0.1693 0.8346 0.6250 1\n Mg Mg2 1 0.6621 0.3374 0.1250 1\n Mg Mg3 1 0.6654 0.3320 0.6250 1\n Mg Mg4 1 0.6621 0.8246 0.1250 1\n Mg Mg5 1 0.6655 0.8334 0.6250 1\n Mg Mg6 1 0.3258 0.1623 0.3623 1\n Mg Mg7 1 0.3258 0.1623 0.8877 1\n Mg Mg8 1 0.3258 0.6635 0.3623 1\n Mg Mg9 1 0.3258 0.6635 0.8877 1\n Mg Mg10 1 0.8438 0.1719 0.3639 1\n Mg Mg11 1 0.8438 0.1719 0.8862 1\n Mg Mg12 1 0.8435 0.6717 0.3722 1\n Mg Mg13 1 0.8435 0.6717 0.8778 1\n Nb Nb14 1 0.1573 0.8286 0.1250 1\n Cu Cu15 1 0.1724 0.3362 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14NbCuCm\n_chemical_formula_sum \"Mg14 Nb1 Cu1 Cm1\"\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1681 0.3340 0.6250 1.0000\n Mg Mg2 1.0000 0.1693 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6621 0.3374 0.1250 1.0000\n Mg Mg4 1.0000 0.6654 0.3320 0.6250 1.0000\n Mg Mg5 1.0000 0.6621 0.8246 0.1250 1.0000\n Mg Mg6 1.0000 0.6655 0.8334 0.6250 1.0000\n Mg Mg7 1.0000 0.3258 0.1623 0.3623 1.0000\n Mg Mg8 1.0000 0.3258 0.1623 0.8877 1.0000\n Mg Mg9 1.0000 0.3258 0.6635 0.3623 1.0000\n Mg Mg10 1.0000 0.3258 0.6635 0.8877 1.0000\n Mg Mg11 1.0000 0.8438 0.1719 0.3639 1.0000\n Mg Mg12 1.0000 0.8438 0.1719 0.8862 1.0000\n Mg Mg13 1.0000 0.8435 0.6717 0.3722 1.0000\n Mg Mg14 1.0000 0.8435 0.6717 0.8778 1.0000\n Nb Nb1 1.0000 0.1573 0.8286 0.1250 1.0000\n Cu Cu1 1.0000 0.1724 0.3362 0.1250 1.0000\n Cm Cm1 1.0000 0.4834 0.7587 0.5072 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 6 and 3 that are 4.7200 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Te2MoW3(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(Se2S)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se4 S2'\n_cell_volume 384.8753\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4215 1\n Te Te1 1 0.6667 0.3333 0.5176 1\n Mo Mo2 1 0.3333 0.6667 0.0939 1\n W W3 1 0.3333 0.6667 0.4695 1\n W W4 1 0.6667 0.3333 0.2810 1\n W W5 1 0.6667 0.3333 0.6585 1\n Se Se6 1 0.3333 0.6667 0.3231 1\n Se Se7 1 0.3333 0.6667 0.7006 1\n Se Se8 1 0.3333 0.6667 0.2388 1\n Se Se9 1 0.3333 0.6667 0.6164 1\n S S10 1 0.6667 0.3333 0.0557 1\n S S11 1 0.6667 0.3333 0.1321 1\n", + "output": "data_image0\n_chemical_formula_structural Te2MoW3Se4S2C\n_chemical_formula_sum \"Te2 Mo1 W3 Se4 S2 C1\"\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4215 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5176 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W1 1.0000 0.3333 0.6667 0.4695 1.0000\n W W2 1.0000 0.6667 0.3333 0.2810 1.0000\n W W3 1.0000 0.6667 0.3333 0.6585 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.3231 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.7006 1.0000\n Se Se3 1.0000 0.3333 0.6667 0.2388 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.6164 1.0000\n S S1 1.0000 0.6667 0.3333 0.0557 1.0000\n S S2 1.0000 0.6667 0.3333 0.1321 1.0000\n C C1 1.0000 0.3333 0.6667 0.4420 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 7 and 11 that are 1.8600 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Te6Mo3WS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6Mo3WS2\n_chemical_formula_sum 'Te6 Mo3 W1 S2'\n_cell_volume 406.4765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.3333 0.6667 0.3289 1\n Te Te1 1 0.3333 0.6667 0.7049 1\n Te Te2 1 0.6667 0.3333 0.4225 1\n Te Te3 1 0.6667 0.3333 0.5166 1\n Te Te4 1 0.3333 0.6667 0.2342 1\n Te Te5 1 0.3333 0.6667 0.6107 1\n Mo Mo6 1 0.3333 0.6667 0.0940 1\n Mo Mo7 1 0.3333 0.6667 0.4696 1\n Mo Mo8 1 0.6667 0.3333 0.6578 1\n W W9 1 0.6667 0.3333 0.2815 1\n S S10 1 0.6667 0.3333 0.0561 1\n S S11 1 0.6667 0.3333 0.1320 1\n", + "output": "data_image0\n_chemical_formula_structural Te6Mo3WS2Nh\n_chemical_formula_sum \"Te6 Mo3 W1 S2 Nh1\"\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.3333 0.6667 0.3289 1.0000\n Te Te2 1.0000 0.3333 0.6667 0.7049 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.4225 1.0000\n Te Te4 1.0000 0.6667 0.3333 0.5166 1.0000\n Te Te5 1.0000 0.3333 0.6667 0.2342 1.0000\n Te Te6 1.0000 0.3333 0.6667 0.6107 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0940 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.4696 1.0000\n Mo Mo3 1.0000 0.6667 0.3333 0.6578 1.0000\n W W1 1.0000 0.6667 0.3333 0.2815 1.0000\n S S1 1.0000 0.6667 0.3333 0.0561 1.0000\n S S2 1.0000 0.6667 0.3333 0.1320 1.0000\n Nh Nh1 1.0000 0.3796 0.6204 0.4227 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 9 and 8 that are 4.3500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14ZrNb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZrNb\n_chemical_formula_sum 'Mg14 Zr1 Nb1'\n_cell_volume 353.3497\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1655 0.3328 0.6250 1\n Mg Mg1 1 0.1638 0.8319 0.6250 1\n Mg Mg2 1 0.6571 0.3265 0.1250 1\n Mg Mg3 1 0.6642 0.3332 0.6250 1\n Mg Mg4 1 0.6571 0.8305 0.1250 1\n Mg Mg5 1 0.6642 0.8309 0.6250 1\n Mg Mg6 1 0.3345 0.1636 0.3707 1\n Mg Mg7 1 0.3345 0.1636 0.8793 1\n Mg Mg8 1 0.3345 0.6709 0.3707 1\n Mg Mg9 1 0.3345 0.6709 0.8793 1\n Mg Mg10 1 0.8400 0.1700 0.3749 1\n Mg Mg11 1 0.8400 0.1700 0.8751 1\n Mg Mg12 1 0.8460 0.6730 0.3675 1\n Mg Mg13 1 0.8460 0.6730 0.8825 1\n Zr Zr14 1 0.1584 0.3292 0.1250 1\n Nb Nb15 1 0.1601 0.8300 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14ZrNbTh\n_chemical_formula_sum \"Mg14 Zr1 Nb1 Th1\"\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.1638 0.8319 0.6250 1.0000\n Mg Mg3 1.0000 0.6571 0.3265 0.1250 1.0000\n Mg Mg4 1.0000 0.6642 0.3332 0.6250 1.0000\n Mg Mg5 1.0000 0.6571 0.8305 0.1250 1.0000\n Mg Mg6 1.0000 0.6642 0.8309 0.6250 1.0000\n Mg Mg7 1.0000 0.3345 0.1636 0.3707 1.0000\n Mg Mg8 1.0000 0.3345 0.1636 0.8793 1.0000\n Mg Mg9 1.0000 0.3345 0.6709 0.3707 1.0000\n Mg Mg10 1.0000 0.3345 0.6709 0.8793 1.0000\n Mg Mg11 1.0000 0.8400 0.1700 0.3749 1.0000\n Mg Mg12 1.0000 0.8400 0.1700 0.8751 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.3675 1.0000\n Mg Mg14 1.0000 0.8460 0.6730 0.8825 1.0000\n Zr Zr1 1.0000 0.1584 0.3292 0.1250 1.0000\n Nb Nb1 1.0000 0.1601 0.8300 0.1250 1.0000\n Th Th1 1.0000 0.3345 0.6709 0.4517 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 5 and 9 that are 0.9800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_YMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum 'Y1 Mg14 Ga1'\n_cell_volume 368.6430\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1518 0.3259 0.1250 1\n Mg Mg1 1 0.1665 0.3333 0.6250 1\n Mg Mg2 1 0.1615 0.8307 0.6250 1\n Mg Mg3 1 0.6497 0.3185 0.1250 1\n Mg Mg4 1 0.6654 0.3367 0.6250 1\n Mg Mg5 1 0.6497 0.8312 0.1250 1\n Mg Mg6 1 0.6654 0.8287 0.6250 1\n Mg Mg7 1 0.3369 0.1664 0.3794 1\n Mg Mg8 1 0.3369 0.1664 0.8706 1\n Mg Mg9 1 0.3369 0.6705 0.3794 1\n Mg Mg10 1 0.3369 0.6705 0.8706 1\n Mg Mg11 1 0.8329 0.1664 0.3842 1\n Mg Mg12 1 0.8329 0.1664 0.8658 1\n Mg Mg13 1 0.8441 0.6721 0.3621 1\n Mg Mg14 1 0.8441 0.6721 0.8879 1\n Ga Ga15 1 0.1887 0.8443 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural YMg14GaHo\n_chemical_formula_sum \"Y1 Mg14 Ga1 Ho1\"\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.1518 0.3259 0.1250 1.0000\n Mg Mg1 1.0000 0.1665 0.3333 0.6250 1.0000\n Mg Mg2 1.0000 0.1615 0.8307 0.6250 1.0000\n Mg Mg3 1.0000 0.6497 0.3185 0.1250 1.0000\n Mg Mg4 1.0000 0.6654 0.3367 0.6250 1.0000\n Mg Mg5 1.0000 0.6497 0.8312 0.1250 1.0000\n Mg Mg6 1.0000 0.6654 0.8287 0.6250 1.0000\n Mg Mg7 1.0000 0.3369 0.1664 0.3794 1.0000\n Mg Mg8 1.0000 0.3369 0.1664 0.8706 1.0000\n Mg Mg9 1.0000 0.3369 0.6705 0.3794 1.0000\n Mg Mg10 1.0000 0.3369 0.6705 0.8706 1.0000\n Mg Mg11 1.0000 0.8329 0.1664 0.3842 1.0000\n Mg Mg12 1.0000 0.8329 0.1664 0.8658 1.0000\n Mg Mg13 1.0000 0.8441 0.6721 0.3621 1.0000\n Mg Mg14 1.0000 0.8441 0.6721 0.8879 1.0000\n Ga Ga1 1.0000 0.1887 0.8443 0.1250 1.0000\n Ho Ho1 1.0000 0.5529 0.7815 0.2037 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 8 and 4 that are 1.8500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMg14Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg14Zn\n_chemical_formula_sum 'Li1 Mg14 Zn1'\n_cell_volume 352.3929\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1647 0.8323 0.1250 1\n Mg Mg1 1 0.1678 0.3339 0.6250 1\n Mg Mg2 1 0.1679 0.8340 0.6250 1\n Mg Mg3 1 0.6694 0.3370 0.1250 1\n Mg Mg4 1 0.6658 0.3327 0.6250 1\n Mg Mg5 1 0.6694 0.8323 0.1250 1\n Mg Mg6 1 0.6658 0.8331 0.6250 1\n Mg Mg7 1 0.3292 0.1666 0.3677 1\n Mg Mg8 1 0.3292 0.1666 0.8823 1\n Mg Mg9 1 0.3292 0.6626 0.3677 1\n Mg Mg10 1 0.3292 0.6626 0.8823 1\n Mg Mg11 1 0.8373 0.1686 0.3698 1\n Mg Mg12 1 0.8373 0.1686 0.8802 1\n Mg Mg13 1 0.8344 0.6672 0.3751 1\n Mg Mg14 1 0.8344 0.6672 0.8749 1\n Zn Zn15 1 0.1693 0.3347 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural LiMg14ZnPm\n_chemical_formula_sum \"Li1 Mg14 Zn1 Pm1\"\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1647 0.8323 0.1250 1.0000\n Mg Mg1 1.0000 0.1678 0.3339 0.6250 1.0000\n Mg Mg2 1.0000 0.1679 0.8340 0.6250 1.0000\n Mg Mg3 1.0000 0.6694 0.3370 0.1250 1.0000\n Mg Mg4 1.0000 0.6658 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.6694 0.8323 0.1250 1.0000\n Mg Mg6 1.0000 0.6658 0.8331 0.6250 1.0000\n Mg Mg7 1.0000 0.3292 0.1666 0.3677 1.0000\n Mg Mg8 1.0000 0.3292 0.1666 0.8823 1.0000\n Mg Mg9 1.0000 0.3292 0.6626 0.3677 1.0000\n Mg Mg10 1.0000 0.3292 0.6626 0.8823 1.0000\n Mg Mg11 1.0000 0.8373 0.1686 0.3698 1.0000\n Mg Mg12 1.0000 0.8373 0.1686 0.8802 1.0000\n Mg Mg13 1.0000 0.8344 0.6672 0.3751 1.0000\n Mg Mg14 1.0000 0.8344 0.6672 0.8749 1.0000\n Zn Zn1 1.0000 0.1693 0.3347 0.1250 1.0000\n Pm Pm1 1.0000 0.5237 0.2626 0.7336 1.0000\n" + }, + { + "action_prompt": "Insert Sr between atoms at indices 8 and 15 that are 0.5800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg14Ga\n_chemical_formula_sum 'Ca1 Mg14 Ga1'\n_cell_volume 374.0917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1728 0.8364 0.1250 1\n Mg Mg2 1 0.1643 0.8321 0.6250 1\n Mg Mg3 1 0.6636 0.3272 0.1250 1\n Mg Mg4 1 0.6679 0.3357 0.6250 1\n Mg Mg5 1 0.6636 0.8364 0.1250 1\n Mg Mg6 1 0.6679 0.8321 0.6250 1\n Mg Mg7 1 0.3334 0.1666 0.3821 1\n Mg Mg8 1 0.3334 0.1666 0.8679 1\n Mg Mg9 1 0.3334 0.6667 0.3821 1\n Mg Mg10 1 0.3334 0.6667 0.8679 1\n Mg Mg11 1 0.8333 0.1666 0.3821 1\n Mg Mg12 1 0.8333 0.1666 0.8679 1\n Mg Mg13 1 0.8333 0.6667 0.3711 1\n Mg Mg14 1 0.8333 0.6667 0.8789 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural CaMg14GaSr\n_chemical_formula_sum \"Ca1 Mg14 Ga1 Sr1\"\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1728 0.8364 0.1250 1.0000\n Mg Mg2 1.0000 0.1643 0.8321 0.6250 1.0000\n Mg Mg3 1.0000 0.6636 0.3272 0.1250 1.0000\n Mg Mg4 1.0000 0.6679 0.3357 0.6250 1.0000\n Mg Mg5 1.0000 0.6636 0.8364 0.1250 1.0000\n Mg Mg6 1.0000 0.6679 0.8321 0.6250 1.0000\n Mg Mg7 1.0000 0.3334 0.1666 0.3821 1.0000\n Mg Mg8 1.0000 0.3334 0.1666 0.8679 1.0000\n Mg Mg9 1.0000 0.3334 0.6667 0.3821 1.0000\n Mg Mg10 1.0000 0.3334 0.6667 0.8679 1.0000\n Mg Mg11 1.0000 0.8333 0.1666 0.3821 1.0000\n Mg Mg12 1.0000 0.8333 0.1666 0.8679 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3711 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8789 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n Sr Sr1 1.0000 0.3025 0.1975 0.8230 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 3 and 6 that are 1.5300 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_RbMg14Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Mn\n_chemical_formula_sum 'Rb1 Mg14 Mn1'\n_cell_volume 380.3214\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.1667 0.3333 0.6250 1\n Mg Mg1 1 0.1549 0.8275 0.1250 1\n Mg Mg2 1 0.1773 0.8386 0.6250 1\n Mg Mg3 1 0.6725 0.3451 0.1250 1\n Mg Mg4 1 0.6614 0.3227 0.6250 1\n Mg Mg5 1 0.6725 0.8275 0.1250 1\n Mg Mg6 1 0.6614 0.8386 0.6250 1\n Mg Mg7 1 0.3295 0.1705 0.3426 1\n Mg Mg8 1 0.3295 0.1705 0.9074 1\n Mg Mg9 1 0.3295 0.6590 0.3426 1\n Mg Mg10 1 0.3295 0.6590 0.9074 1\n Mg Mg11 1 0.8410 0.1705 0.3426 1\n Mg Mg12 1 0.8410 0.1705 0.9074 1\n Mg Mg13 1 0.8333 0.6667 0.3836 1\n Mg Mg14 1 0.8333 0.6667 0.8664 1\n Mn Mn15 1 0.1667 0.3333 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural RbMg14MnMd\n_chemical_formula_sum \"Rb1 Mg14 Mn1 Md1\"\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.1667 0.3333 0.6250 1.0000\n Mg Mg1 1.0000 0.1549 0.8275 0.1250 1.0000\n Mg Mg2 1.0000 0.1773 0.8386 0.6250 1.0000\n Mg Mg3 1.0000 0.6725 0.3451 0.1250 1.0000\n Mg Mg4 1.0000 0.6614 0.3227 0.6250 1.0000\n Mg Mg5 1.0000 0.6725 0.8275 0.1250 1.0000\n Mg Mg6 1.0000 0.6614 0.8386 0.6250 1.0000\n Mg Mg7 1.0000 0.3295 0.1705 0.3426 1.0000\n Mg Mg8 1.0000 0.3295 0.1705 0.9074 1.0000\n Mg Mg9 1.0000 0.3295 0.6590 0.3426 1.0000\n Mg Mg10 1.0000 0.3295 0.6590 0.9074 1.0000\n Mg Mg11 1.0000 0.8410 0.1705 0.3426 1.0000\n Mg Mg12 1.0000 0.8410 0.1705 0.9074 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3836 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8664 1.0000\n Mn Mn1 1.0000 0.1667 0.3333 0.1250 1.0000\n Md Md1 1.0000 0.6698 0.4679 0.2495 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 0 and 6 that are 4.0900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14AlC\n_chemical_formula_sum 'Mg14 Al1 C1'\n_cell_volume 333.0767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1691 0.8346 0.1250 1\n Mg Mg1 1 0.1615 0.8308 0.6250 1\n Mg Mg2 1 0.6654 0.3309 0.1250 1\n Mg Mg3 1 0.6692 0.3385 0.6250 1\n Mg Mg4 1 0.6654 0.8346 0.1250 1\n Mg Mg5 1 0.6692 0.8308 0.6250 1\n Mg Mg6 1 0.3273 0.1727 0.3863 1\n Mg Mg7 1 0.3273 0.1727 0.8637 1\n Mg Mg8 1 0.3273 0.6546 0.3863 1\n Mg Mg9 1 0.3273 0.6546 0.8637 1\n Mg Mg10 1 0.8454 0.1727 0.3863 1\n Mg Mg11 1 0.8454 0.1727 0.8637 1\n Mg Mg12 1 0.8333 0.6667 0.3741 1\n Mg Mg13 1 0.8333 0.6667 0.8759 1\n Al Al14 1 0.1667 0.3333 0.1250 1\n C C15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14AlCPd\n_chemical_formula_sum \"Mg14 Al1 C1 Pd1\"\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1691 0.8346 0.1250 1.0000\n Mg Mg2 1.0000 0.1615 0.8308 0.6250 1.0000\n Mg Mg3 1.0000 0.6654 0.3309 0.1250 1.0000\n Mg Mg4 1.0000 0.6692 0.3385 0.6250 1.0000\n Mg Mg5 1.0000 0.6654 0.8346 0.1250 1.0000\n Mg Mg6 1.0000 0.6692 0.8308 0.6250 1.0000\n Mg Mg7 1.0000 0.3273 0.1727 0.3863 1.0000\n Mg Mg8 1.0000 0.3273 0.1727 0.8637 1.0000\n Mg Mg9 1.0000 0.3273 0.6546 0.3863 1.0000\n Mg Mg10 1.0000 0.3273 0.6546 0.8637 1.0000\n Mg Mg11 1.0000 0.8454 0.1727 0.3863 1.0000\n Mg Mg12 1.0000 0.8454 0.1727 0.8637 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3741 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8759 1.0000\n Al Al1 1.0000 0.1667 0.3333 0.1250 1.0000\n C C1 1.0000 0.1667 0.3333 0.6250 1.0000\n Pd Pd1 1.0000 0.2898 0.3297 0.3243 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 10 and 12 that are 2.9700 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_RbMg14Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Ni\n_chemical_formula_sum 'Rb1 Mg14 Ni1'\n_cell_volume 381.5411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0978 0.7989 0.1250 1\n Mg Mg1 1 0.1615 0.3307 0.6250 1\n Mg Mg2 1 0.1780 0.8390 0.6250 1\n Mg Mg3 1 0.5961 0.3037 0.1250 1\n Mg Mg4 1 0.6695 0.3278 0.6250 1\n Mg Mg5 1 0.5961 0.7924 0.1250 1\n Mg Mg6 1 0.6695 0.8417 0.6250 1\n Mg Mg7 1 0.3495 0.1814 0.3828 1\n Mg Mg8 1 0.3495 0.1814 0.8672 1\n Mg Mg9 1 0.3495 0.6681 0.3828 1\n Mg Mg10 1 0.3495 0.6681 0.8672 1\n Mg Mg11 1 0.8746 0.1873 0.3313 1\n Mg Mg12 1 0.8746 0.1873 0.9187 1\n Mg Mg13 1 0.8323 0.6662 0.4019 1\n Mg Mg14 1 0.8323 0.6662 0.8481 1\n Ni Ni15 1 0.2198 0.3599 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural RbMg14NiBa\n_chemical_formula_sum \"Rb1 Mg14 Ni1 Ba1\"\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0978 0.7989 0.1250 1.0000\n Mg Mg1 1.0000 0.1615 0.3307 0.6250 1.0000\n Mg Mg2 1.0000 0.1780 0.8390 0.6250 1.0000\n Mg Mg3 1.0000 0.5961 0.3037 0.1250 1.0000\n Mg Mg4 1.0000 0.6695 0.3278 0.6250 1.0000\n Mg Mg5 1.0000 0.5961 0.7924 0.1250 1.0000\n Mg Mg6 1.0000 0.6695 0.8417 0.6250 1.0000\n Mg Mg7 1.0000 0.3495 0.1814 0.3828 1.0000\n Mg Mg8 1.0000 0.3495 0.1814 0.8672 1.0000\n Mg Mg9 1.0000 0.3495 0.6681 0.3828 1.0000\n Mg Mg10 1.0000 0.3495 0.6681 0.8672 1.0000\n Mg Mg11 1.0000 0.8746 0.1873 0.3313 1.0000\n Mg Mg12 1.0000 0.8746 0.1873 0.9187 1.0000\n Mg Mg13 1.0000 0.8323 0.6662 0.4019 1.0000\n Mg Mg14 1.0000 0.8323 0.6662 0.8481 1.0000\n Ni Ni1 1.0000 0.2198 0.3599 0.1250 1.0000\n Ba Ba1 1.0000 0.6275 0.4135 0.8945 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 12 and 5 that are 2.0200 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14CoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CoBi\n_chemical_formula_sum 'Mg14 Co1 Bi1'\n_cell_volume 347.5465\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1663 0.3332 0.6250 1\n Mg Mg1 1 0.1692 0.8346 0.6250 1\n Mg Mg2 1 0.6693 0.3358 0.1250 1\n Mg Mg3 1 0.6662 0.3304 0.6250 1\n Mg Mg4 1 0.6693 0.8335 0.1250 1\n Mg Mg5 1 0.6662 0.8358 0.6250 1\n Mg Mg6 1 0.3301 0.1761 0.3670 1\n Mg Mg7 1 0.3301 0.1761 0.8830 1\n Mg Mg8 1 0.3301 0.6540 0.3670 1\n Mg Mg9 1 0.3301 0.6540 0.8830 1\n Mg Mg10 1 0.8448 0.1724 0.3644 1\n Mg Mg11 1 0.8448 0.1724 0.8856 1\n Mg Mg12 1 0.8296 0.6648 0.3823 1\n Mg Mg13 1 0.8296 0.6648 0.8677 1\n Co Co14 1 0.1646 0.3323 0.1250 1\n Bi Bi15 1 0.1596 0.8298 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14CoBiPa\n_chemical_formula_sum \"Mg14 Co1 Bi1 Pa1\"\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1663 0.3332 0.6250 1.0000\n Mg Mg2 1.0000 0.1692 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6693 0.3358 0.1250 1.0000\n Mg Mg4 1.0000 0.6662 0.3304 0.6250 1.0000\n Mg Mg5 1.0000 0.6693 0.8335 0.1250 1.0000\n Mg Mg6 1.0000 0.6662 0.8358 0.6250 1.0000\n Mg Mg7 1.0000 0.3301 0.1761 0.3670 1.0000\n Mg Mg8 1.0000 0.3301 0.1761 0.8830 1.0000\n Mg Mg9 1.0000 0.3301 0.6540 0.3670 1.0000\n Mg Mg10 1.0000 0.3301 0.6540 0.8830 1.0000\n Mg Mg11 1.0000 0.8448 0.1724 0.3644 1.0000\n Mg Mg12 1.0000 0.8448 0.1724 0.8856 1.0000\n Mg Mg13 1.0000 0.8296 0.6648 0.3823 1.0000\n Mg Mg14 1.0000 0.8296 0.6648 0.8677 1.0000\n Co Co1 1.0000 0.1646 0.3323 0.1250 1.0000\n Bi Bi1 1.0000 0.1596 0.8298 0.1250 1.0000\n Pa Pa1 1.0000 0.7221 0.7773 0.5419 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 7 and 4 that are 3.3400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Te2MoWSeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoWSeS\n_chemical_formula_sum 'Te4 Mo2 W2 Se2 S2'\n_cell_volume 387.5050\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0000 0.0000 0.3302 1\n Te Te1 1 0.0000 0.0000 0.7062 1\n Te Te2 1 0.0000 0.0000 0.2334 1\n Te Te3 1 0.0000 0.0000 0.6088 1\n Mo Mo4 1 0.0000 0.0000 0.4697 1\n Mo Mo5 1 0.3333 0.6667 0.2818 1\n W W6 1 0.0000 0.0000 0.0939 1\n W W7 1 0.3333 0.6667 0.6575 1\n Se Se8 1 0.3333 0.6667 0.0512 1\n Se Se9 1 0.3333 0.6667 0.1367 1\n S S10 1 0.3333 0.6667 0.4309 1\n S S11 1 0.3333 0.6667 0.5084 1\n", + "output": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S2He\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S2 He1\"\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.0000 0.0000 0.3302 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.7062 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.2334 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.6088 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.4697 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.2818 1.0000\n W W1 1.0000 0.0000 0.0000 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.6575 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.0512 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.1367 1.0000\n S S1 1.0000 0.3333 0.6667 0.4309 1.0000\n S S2 1.0000 0.3333 0.6667 0.5084 1.0000\n He He1 1.0000 0.1856 0.3713 0.5743 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 6 and 3 that are 9.4500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Te2MoW3(SeS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(SeS2)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se2 S4'\n_cell_volume 372.0843\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4196 1\n Te Te1 1 0.6667 0.3333 0.5175 1\n Mo Mo2 1 0.6667 0.3333 0.2814 1\n W W3 1 0.3333 0.6667 0.0939 1\n W W4 1 0.3333 0.6667 0.4685 1\n W W5 1 0.6667 0.3333 0.6591 1\n Se Se6 1 0.3333 0.6667 0.7022 1\n Se Se7 1 0.3333 0.6667 0.6161 1\n S S8 1 0.3333 0.6667 0.3202 1\n S S9 1 0.6667 0.3333 0.0549 1\n S S10 1 0.6667 0.3333 0.1329 1\n S S11 1 0.3333 0.6667 0.2425 1\n", + "output": "data_image0\n_chemical_formula_structural Te2MoW3Se2S4W\n_chemical_formula_sum \"Te2 Mo1 W4 Se2 S4\"\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4196 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5175 1.0000\n Mo Mo1 1.0000 0.6667 0.3333 0.2814 1.0000\n W W1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.4685 1.0000\n W W3 1.0000 0.6667 0.3333 0.6591 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.7022 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.6161 1.0000\n S S1 1.0000 0.3333 0.6667 0.3202 1.0000\n S S2 1.0000 0.6667 0.3333 0.0549 1.0000\n S S3 1.0000 0.6667 0.3333 0.1329 1.0000\n S S4 1.0000 0.3333 0.6667 0.2425 1.0000\n W W4 1.0000 0.3333 0.6667 0.4617 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 3 and 1 that are 2.4800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2VN3\n_chemical_formula_sum 'Mg4 V2 N6'\n_cell_volume 144.3643\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3300 0.3307 0.4766 1\n Mg Mg1 1 0.6700 0.0006 0.4766 1\n Mg Mg2 1 0.6700 0.6693 0.9766 1\n Mg Mg3 1 0.3300 0.9994 0.9766 1\n V V4 1 0.0000 0.6638 0.4821 1\n V V5 1 1.0000 0.3362 0.9821 1\n N N6 1 0.2978 0.3325 0.8943 1\n N N7 1 0.7022 0.0347 0.8943 1\n N N8 1 0.7022 0.6675 0.3943 1\n N N9 1 0.2978 0.9653 0.3943 1\n N N10 1 1.0000 0.6367 0.8481 1\n N N11 1 0.0000 0.3633 0.3481 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4V2N6Sn\n_chemical_formula_sum \"Mg4 V2 N6 Sn1\"\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3300 0.3307 0.4766 1.0000\n Mg Mg2 1.0000 0.6700 0.0006 0.4766 1.0000\n Mg Mg3 1.0000 0.6700 0.6693 0.9766 1.0000\n Mg Mg4 1.0000 0.3300 0.9994 0.9766 1.0000\n V V1 1.0000 0.0000 0.6638 0.4821 1.0000\n V V2 1.0000 1.0000 0.3362 0.9821 1.0000\n N N1 1.0000 0.2978 0.3325 0.8943 1.0000\n N N2 1.0000 0.7022 0.0347 0.8943 1.0000\n N N3 1.0000 0.7022 0.6675 0.3943 1.0000\n N N4 1.0000 0.2978 0.9653 0.3943 1.0000\n N N5 1.0000 1.0000 0.6367 0.8481 1.0000\n N N6 1.0000 0.0000 0.3633 0.3481 1.0000\n Sn Sn1 1.0000 0.4435 0.6661 0.8098 1.0000\n" + }, + { + "action_prompt": "Insert Po between atoms at indices 6 and 0 that are 4.9600 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMg6SbO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6SbO8\n_chemical_formula_sum 'Li1 Mg6 Sb1 O8'\n_cell_volume 163.3466\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2264 0.0000 0.5000 1\n Mg Mg4 1 0.7736 0.0000 0.5000 1\n Mg Mg5 1 0.2264 0.5000 -0.0000 1\n Mg Mg6 1 0.7736 0.5000 0.0000 1\n Sb Sb7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2422 -0.0000 -0.0000 1\n O O9 1 0.7578 0.0000 0.0000 1\n O O10 1 0.2539 0.5000 0.5000 1\n O O11 1 0.7461 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 -0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural LiMg6SbO8Po\n_chemical_formula_sum \"Li1 Mg6 Sb1 O8 Po1\"\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2264 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7736 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2264 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7736 0.5000 0.0000 1.0000\n Sb Sb1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2422 0.0000 0.0000 1.0000\n O O2 1.0000 0.7578 0.0000 0.0000 1.0000\n O O3 1.0000 0.2539 0.5000 0.5000 1.0000\n O O4 1.0000 0.7461 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n Po Po1 1.0000 0.2305 0.1490 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 12 and 6 that are 1.4400 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_BaMg6CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMg6CoO8\n_chemical_formula_sum 'Ba1 Mg6 Co1 O8'\n_cell_volume 189.1274\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5000 0.5000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2698 0.0000 0.5000 1\n Mg Mg4 1 0.7302 0.0000 0.5000 1\n Mg Mg5 1 0.2698 0.5000 0.0000 1\n Mg Mg6 1 0.7302 0.5000 0.0000 1\n Co Co7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.2613 0.0000 0.0000 1\n O O9 1 0.7387 0.0000 0.0000 1\n O O10 1 0.2826 0.5000 0.5000 1\n O O11 1 0.7174 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural BaMg6CoO8Ru\n_chemical_formula_sum \"Ba1 Mg6 Co1 O8 Ru1\"\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2698 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7302 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2698 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7302 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2613 0.0000 0.0000 1.0000\n O O2 1.0000 0.7387 0.0000 0.0000 1.0000\n O O3 1.0000 0.2826 0.5000 0.5000 1.0000\n O O4 1.0000 0.7174 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.1435 0.0982 0.4018 1.0000\n" + }, + { + "action_prompt": "Insert Rb between atoms at indices 5 and 8 that are 1.0100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg6NbCO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCO8\n_chemical_formula_sum 'Mg6 Nb1 C1 O8'\n_cell_volume 163.5883\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 -0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Mg Mg2 1 0.2616 0.0000 0.5000 1\n Mg Mg3 1 0.7384 -0.0000 0.5000 1\n Mg Mg4 1 0.2616 0.5000 -0.0000 1\n Mg Mg5 1 0.7384 0.5000 0.0000 1\n Nb Nb6 1 0.0000 0.0000 -0.0000 1\n C C7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.2445 -0.0000 0.0000 1\n O O9 1 0.7555 0.0000 -0.0000 1\n O O10 1 0.2825 0.5000 0.5000 1\n O O11 1 0.7175 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 -0.0000 1\n O O15 1 0.5000 0.5000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg6NbCO8Rb\n_chemical_formula_sum \"Mg6 Nb1 C1 O8 Rb1\"\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2616 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7384 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2616 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7384 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2445 0.0000 0.0000 1.0000\n O O2 1.0000 0.7555 0.0000 0.0000 1.0000\n O O3 1.0000 0.2825 0.5000 0.5000 1.0000\n O O4 1.0000 0.7175 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n Rb Rb1 1.0000 0.6399 0.4003 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 23 and 9 that are 3.4000 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_NaMg14BiO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg14BiO16\n_chemical_formula_sum 'Na1 Mg14 Bi1 O16'\n_cell_volume 335.0349\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.0000 0.2440 0.5000 1\n Mg Mg4 1 0.0000 0.7560 0.5000 1\n Mg Mg5 1 0.5000 0.2330 0.5000 1\n Mg Mg6 1 0.5000 0.7670 0.5000 1\n Mg Mg7 1 0.2440 0.0000 0.5000 1\n Mg Mg8 1 0.2330 0.5000 0.5000 1\n Mg Mg9 1 0.7560 0.0000 0.5000 1\n Mg Mg10 1 0.7670 0.5000 0.5000 1\n Mg Mg11 1 0.2385 0.2385 0.0000 1\n Mg Mg12 1 0.2385 0.7615 -0.0000 1\n Mg Mg13 1 0.7615 0.2385 0.0000 1\n Mg Mg14 1 0.7615 0.7615 0.0000 1\n Bi Bi15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.2629 0.0000 0.0000 1\n O O17 1 0.2347 0.5000 0.0000 1\n O O18 1 0.7371 0.0000 -0.0000 1\n O O19 1 0.7653 0.5000 -0.0000 1\n O O20 1 0.2520 0.2520 0.5000 1\n O O21 1 0.2520 0.7480 0.5000 1\n O O22 1 0.7480 0.2520 0.5000 1\n O O23 1 0.7480 0.7480 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2629 -0.0000 1\n O O29 1 0.0000 0.7371 0.0000 1\n O O30 1 0.5000 0.2347 0.0000 1\n O O31 1 0.5000 0.7653 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NaMg14BiO16Na\n_chemical_formula_sum \"Na2 Mg14 Bi1 O16\"\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2440 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.7560 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2330 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7670 0.5000 1.0000\n Mg Mg7 1.0000 0.2440 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2330 0.5000 0.5000 1.0000\n Mg Mg9 1.0000 0.7560 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7670 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2385 0.2385 0.0000 1.0000\n Mg Mg12 1.0000 0.2385 0.7615 0.0000 1.0000\n Mg Mg13 1.0000 0.7615 0.2385 0.0000 1.0000\n Mg Mg14 1.0000 0.7615 0.7615 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.2629 0.0000 0.0000 1.0000\n O O2 1.0000 0.2347 0.5000 0.0000 1.0000\n O O3 1.0000 0.7371 0.0000 0.0000 1.0000\n O O4 1.0000 0.7653 0.5000 0.0000 1.0000\n O O5 1.0000 0.2520 0.2520 0.5000 1.0000\n O O6 1.0000 0.2520 0.7480 0.5000 1.0000\n O O7 1.0000 0.7480 0.2520 0.5000 1.0000\n O O8 1.0000 0.7480 0.7480 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.0000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.0000 0.2629 0.0000 1.0000\n O O14 1.0000 0.0000 0.7371 0.0000 1.0000\n O O15 1.0000 0.5000 0.2347 0.0000 1.0000\n O O16 1.0000 0.5000 0.7653 0.0000 1.0000\n Na Na2 1.0000 0.7522 0.3578 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 15 and 2 that are 1.7700 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14CrFeO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CrFeO16\n_chemical_formula_sum 'Mg14 Cr1 Fe1 O16'\n_cell_volume 312.8308\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.2483 0.5000 1\n Mg Mg3 1 0.0000 0.7517 0.5000 1\n Mg Mg4 1 0.5000 0.2489 0.5000 1\n Mg Mg5 1 0.5000 0.7511 0.5000 1\n Mg Mg6 1 0.2483 0.0000 0.5000 1\n Mg Mg7 1 0.2489 0.5000 0.5000 1\n Mg Mg8 1 0.7517 0.0000 0.5000 1\n Mg Mg9 1 0.7511 0.5000 0.5000 1\n Mg Mg10 1 0.2480 0.2480 0.0000 1\n Mg Mg11 1 0.2480 0.7520 0.0000 1\n Mg Mg12 1 0.7520 0.2480 0.0000 1\n Mg Mg13 1 0.7520 0.7520 0.0000 1\n Cr Cr14 1 0.5000 0.5000 0.0000 1\n Fe Fe15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.2588 0.0000 0.0000 1\n O O17 1 0.2522 0.5000 0.0000 1\n O O18 1 0.7412 0.0000 0.0000 1\n O O19 1 0.7478 0.5000 0.0000 1\n O O20 1 0.2504 0.2504 0.5000 1\n O O21 1 0.2504 0.7496 0.5000 1\n O O22 1 0.7496 0.2504 0.5000 1\n O O23 1 0.7496 0.7496 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2588 0.0000 1\n O O29 1 0.0000 0.7412 0.0000 1\n O O30 1 0.5000 0.2522 0.0000 1\n O O31 1 0.5000 0.7478 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14CrFeO16Sc\n_chemical_formula_sum \"Mg14 Cr1 Fe1 O16 Sc1\"\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2483 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.7517 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2489 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7511 0.5000 1.0000\n Mg Mg7 1.0000 0.2483 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2489 0.5000 0.5000 1.0000\n Mg Mg9 1.0000 0.7517 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7511 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2480 0.2480 0.0000 1.0000\n Mg Mg12 1.0000 0.2480 0.7520 0.0000 1.0000\n Mg Mg13 1.0000 0.7520 0.2480 0.0000 1.0000\n Mg Mg14 1.0000 0.7520 0.7520 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2588 0.0000 0.0000 1.0000\n O O2 1.0000 0.2522 0.5000 0.0000 1.0000\n O O3 1.0000 0.7412 0.0000 0.0000 1.0000\n O O4 1.0000 0.7478 0.5000 0.0000 1.0000\n O O5 1.0000 0.2504 0.2504 0.5000 1.0000\n O O6 1.0000 0.2504 0.7496 0.5000 1.0000\n O O7 1.0000 0.7496 0.2504 0.5000 1.0000\n O O8 1.0000 0.7496 0.7496 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.0000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.0000 0.2588 0.0000 1.0000\n O O14 1.0000 0.0000 0.7412 0.0000 1.0000\n O O15 1.0000 0.5000 0.2522 0.0000 1.0000\n O O16 1.0000 0.5000 0.7478 0.0000 1.0000\n Sc Sc1 1.0000 0.0000 0.1456 0.2933 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 5 and 7 that are 0.7500 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14ZnCuO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZnCuO16\n_chemical_formula_sum 'Mg14 Zn1 Cu1 O16'\n_cell_volume 310.4411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.2500 0.0000 0.5000 1\n Mg Mg3 1 0.7500 0.0000 0.5000 1\n Mg Mg4 1 0.2510 0.5000 0.5000 1\n Mg Mg5 1 0.7490 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2500 0.5000 1\n Mg Mg7 1 0.5000 0.2510 0.5000 1\n Mg Mg8 1 0.0000 0.7500 0.5000 1\n Mg Mg9 1 0.5000 0.7490 0.5000 1\n Mg Mg10 1 0.2505 0.2505 0.0000 1\n Mg Mg11 1 0.7495 0.2505 0.0000 1\n Mg Mg12 1 0.2505 0.7495 0.0000 1\n Mg Mg13 1 0.7495 0.7495 0.0000 1\n Zn Zn14 1 0.0000 0.0000 0.0000 1\n Cu Cu15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.0000 0.2536 0.0000 1\n O O17 1 0.5000 0.2470 0.0000 1\n O O18 1 0.0000 0.7464 0.0000 1\n O O19 1 0.5000 0.7530 0.0000 1\n O O20 1 0.2499 0.2499 0.5000 1\n O O21 1 0.7501 0.2499 0.5000 1\n O O22 1 0.2499 0.7501 0.5000 1\n O O23 1 0.7501 0.7501 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.5000 0.0000 0.5000 1\n O O26 1 0.0000 0.5000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.2536 0.0000 0.0000 1\n O O29 1 0.7464 0.0000 0.0000 1\n O O30 1 0.2470 0.5000 0.0000 1\n O O31 1 0.7530 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14ZnCuO16Hg\n_chemical_formula_sum \"Mg14 Zn1 Cu1 O16 Hg1\"\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.2500 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7500 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2510 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.7490 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2500 0.5000 1.0000\n Mg Mg8 1.0000 0.5000 0.2510 0.5000 1.0000\n Mg Mg9 1.0000 0.0000 0.7500 0.5000 1.0000\n Mg Mg10 1.0000 0.5000 0.7490 0.5000 1.0000\n Mg Mg11 1.0000 0.2505 0.2505 0.0000 1.0000\n Mg Mg12 1.0000 0.7495 0.2505 0.0000 1.0000\n Mg Mg13 1.0000 0.2505 0.7495 0.0000 1.0000\n Mg Mg14 1.0000 0.7495 0.7495 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2536 0.0000 1.0000\n O O2 1.0000 0.5000 0.2470 0.0000 1.0000\n O O3 1.0000 0.0000 0.7464 0.0000 1.0000\n O O4 1.0000 0.5000 0.7530 0.0000 1.0000\n O O5 1.0000 0.2499 0.2499 0.5000 1.0000\n O O6 1.0000 0.7501 0.2499 0.5000 1.0000\n O O7 1.0000 0.2499 0.7501 0.5000 1.0000\n O O8 1.0000 0.7501 0.7501 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.5000 0.0000 0.5000 1.0000\n O O11 1.0000 0.0000 0.5000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.2536 0.0000 0.0000 1.0000\n O O14 1.0000 0.7464 0.0000 0.0000 1.0000\n O O15 1.0000 0.2470 0.5000 0.0000 1.0000\n O O16 1.0000 0.7530 0.5000 0.0000 1.0000\n Hg Hg1 1.0000 0.6869 0.4378 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 3 and 9 that are 5.7800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg30ZnCdO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30ZnCdO32\n_chemical_formula_sum 'Mg30 Zn1 Cd1 O32'\n_cell_volume 629.2449\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2523 0.0000 0.2477 1\n Mg Mg7 1 0.2523 0.0000 0.7523 1\n Mg Mg8 1 0.7477 0.0000 0.2477 1\n Mg Mg9 1 0.7477 0.0000 0.7523 1\n Mg Mg10 1 0.2499 0.5000 0.2499 1\n Mg Mg11 1 0.2499 0.5000 0.7501 1\n Mg Mg12 1 0.7501 0.5000 0.2499 1\n Mg Mg13 1 0.7501 0.5000 0.7501 1\n Mg Mg14 1 0.0000 0.2523 0.2477 1\n Mg Mg15 1 0.0000 0.2523 0.7523 1\n Mg Mg16 1 0.5000 0.2499 0.2499 1\n Mg Mg17 1 0.5000 0.2499 0.7501 1\n Mg Mg18 1 0.0000 0.7477 0.2477 1\n Mg Mg19 1 0.0000 0.7477 0.7523 1\n Mg Mg20 1 0.5000 0.7501 0.2499 1\n Mg Mg21 1 0.5000 0.7501 0.7501 1\n Mg Mg22 1 0.2498 0.2498 0.0000 1\n Mg Mg23 1 0.2520 0.2520 0.5000 1\n Mg Mg24 1 0.7502 0.2498 0.0000 1\n Mg Mg25 1 0.7480 0.2520 0.5000 1\n Mg Mg26 1 0.2498 0.7502 0.0000 1\n Mg Mg27 1 0.2520 0.7480 0.5000 1\n Mg Mg28 1 0.7502 0.7502 0.0000 1\n Mg Mg29 1 0.7480 0.7480 0.5000 1\n Zn Zn30 1 0.0000 0.0000 0.0000 1\n Cd Cd31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.0000 0.2557 0.0000 1\n O O33 1 0.0000 0.2637 0.5000 1\n O O34 1 0.5000 0.2505 0.0000 1\n O O35 1 0.5000 0.2518 0.5000 1\n O O36 1 0.0000 0.7443 0.0000 1\n O O37 1 0.0000 0.7363 0.5000 1\n O O38 1 0.5000 0.7495 0.0000 1\n O O39 1 0.5000 0.7482 0.5000 1\n O O40 1 0.2493 0.2493 0.2503 1\n O O41 1 0.2493 0.2493 0.7497 1\n O O42 1 0.7507 0.2493 0.2503 1\n O O43 1 0.7507 0.2493 0.7497 1\n O O44 1 0.2493 0.7507 0.2503 1\n O O45 1 0.2493 0.7507 0.7497 1\n O O46 1 0.7507 0.7507 0.2503 1\n O O47 1 0.7507 0.7507 0.7497 1\n O O48 1 0.0000 0.0000 0.2377 1\n O O49 1 0.0000 0.0000 0.7623 1\n O O50 1 0.5000 0.0000 0.2485 1\n O O51 1 0.5000 0.0000 0.7515 1\n O O52 1 0.0000 0.5000 0.2485 1\n O O53 1 0.0000 0.5000 0.7515 1\n O O54 1 0.5000 0.5000 0.2499 1\n O O55 1 0.5000 0.5000 0.7501 1\n O O56 1 0.2557 0.0000 0.0000 1\n O O57 1 0.2637 0.0000 0.5000 1\n O O58 1 0.7443 0.0000 0.0000 1\n O O59 1 0.7363 0.0000 0.5000 1\n O O60 1 0.2505 0.5000 0.0000 1\n O O61 1 0.2518 0.5000 0.5000 1\n O O62 1 0.7495 0.5000 0.0000 1\n O O63 1 0.7482 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30ZnCdO32Zr\n_chemical_formula_sum \"Mg30 Zn1 Cd1 O32 Zr1\"\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2523 0.0000 0.2477 1.0000\n Mg Mg8 1.0000 0.2523 0.0000 0.7523 1.0000\n Mg Mg9 1.0000 0.7477 0.0000 0.2477 1.0000\n Mg Mg10 1.0000 0.7477 0.0000 0.7523 1.0000\n Mg Mg11 1.0000 0.2499 0.5000 0.2499 1.0000\n Mg Mg12 1.0000 0.2499 0.5000 0.7501 1.0000\n Mg Mg13 1.0000 0.7501 0.5000 0.2499 1.0000\n Mg Mg14 1.0000 0.7501 0.5000 0.7501 1.0000\n Mg Mg15 1.0000 0.0000 0.2523 0.2477 1.0000\n Mg Mg16 1.0000 0.0000 0.2523 0.7523 1.0000\n Mg Mg17 1.0000 0.5000 0.2499 0.2499 1.0000\n Mg Mg18 1.0000 0.5000 0.2499 0.7501 1.0000\n Mg Mg19 1.0000 0.0000 0.7477 0.2477 1.0000\n Mg Mg20 1.0000 0.0000 0.7477 0.7523 1.0000\n Mg Mg21 1.0000 0.5000 0.7501 0.2499 1.0000\n Mg Mg22 1.0000 0.5000 0.7501 0.7501 1.0000\n Mg Mg23 1.0000 0.2498 0.2498 0.0000 1.0000\n Mg Mg24 1.0000 0.2520 0.2520 0.5000 1.0000\n Mg Mg25 1.0000 0.7502 0.2498 0.0000 1.0000\n Mg Mg26 1.0000 0.7480 0.2520 0.5000 1.0000\n Mg Mg27 1.0000 0.2498 0.7502 0.0000 1.0000\n Mg Mg28 1.0000 0.2520 0.7480 0.5000 1.0000\n Mg Mg29 1.0000 0.7502 0.7502 0.0000 1.0000\n Mg Mg30 1.0000 0.7480 0.7480 0.5000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2637 0.5000 1.0000\n O O3 1.0000 0.5000 0.2505 0.0000 1.0000\n O O4 1.0000 0.5000 0.2518 0.5000 1.0000\n O O5 1.0000 0.0000 0.7443 0.0000 1.0000\n O O6 1.0000 0.0000 0.7363 0.5000 1.0000\n O O7 1.0000 0.5000 0.7495 0.0000 1.0000\n O O8 1.0000 0.5000 0.7482 0.5000 1.0000\n O O9 1.0000 0.2493 0.2493 0.2503 1.0000\n O O10 1.0000 0.2493 0.2493 0.7497 1.0000\n O O11 1.0000 0.7507 0.2493 0.2503 1.0000\n O O12 1.0000 0.7507 0.2493 0.7497 1.0000\n O O13 1.0000 0.2493 0.7507 0.2503 1.0000\n O O14 1.0000 0.2493 0.7507 0.7497 1.0000\n O O15 1.0000 0.7507 0.7507 0.2503 1.0000\n O O16 1.0000 0.7507 0.7507 0.7497 1.0000\n O O17 1.0000 0.0000 0.0000 0.2377 1.0000\n O O18 1.0000 0.0000 0.0000 0.7623 1.0000\n O O19 1.0000 0.5000 0.0000 0.2485 1.0000\n O O20 1.0000 0.5000 0.0000 0.7515 1.0000\n O O21 1.0000 0.0000 0.5000 0.2485 1.0000\n O O22 1.0000 0.0000 0.5000 0.7515 1.0000\n O O23 1.0000 0.5000 0.5000 0.2499 1.0000\n O O24 1.0000 0.5000 0.5000 0.7501 1.0000\n O O25 1.0000 0.2557 0.0000 0.0000 1.0000\n O O26 1.0000 0.2637 0.0000 0.5000 1.0000\n O O27 1.0000 0.7443 0.0000 0.0000 1.0000\n O O28 1.0000 0.7363 0.0000 0.5000 1.0000\n O O29 1.0000 0.2505 0.5000 0.0000 1.0000\n O O30 1.0000 0.2518 0.5000 0.5000 1.0000\n O O31 1.0000 0.7495 0.5000 0.0000 1.0000\n O O32 1.0000 0.7482 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.5396 0.1392 0.6821 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 58 and 1 that are 1.2200 Å from 58 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg30AlSiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30AlSiO32\n_chemical_formula_sum 'Mg30 Al1 Si1 O32'\n_cell_volume 625.6872\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2480 0.2503 1\n Mg Mg7 1 0.0000 0.2480 0.7497 1\n Mg Mg8 1 0.0000 0.7520 0.2503 1\n Mg Mg9 1 0.0000 0.7520 0.7497 1\n Mg Mg10 1 0.5000 0.2495 0.2503 1\n Mg Mg11 1 0.5000 0.2495 0.7497 1\n Mg Mg12 1 0.5000 0.7505 0.2503 1\n Mg Mg13 1 0.5000 0.7505 0.7497 1\n Mg Mg14 1 0.2480 0.0000 0.2503 1\n Mg Mg15 1 0.2480 0.0000 0.7497 1\n Mg Mg16 1 0.2495 0.5000 0.2503 1\n Mg Mg17 1 0.2495 0.5000 0.7497 1\n Mg Mg18 1 0.7520 0.0000 0.2503 1\n Mg Mg19 1 0.7520 0.0000 0.7497 1\n Mg Mg20 1 0.7505 0.5000 0.2503 1\n Mg Mg21 1 0.7505 0.5000 0.7497 1\n Mg Mg22 1 0.2502 0.2502 0.0000 1\n Mg Mg23 1 0.2510 0.2510 0.5000 1\n Mg Mg24 1 0.2502 0.7498 0.0000 1\n Mg Mg25 1 0.2510 0.7490 0.5000 1\n Mg Mg26 1 0.7498 0.2502 0.0000 1\n Mg Mg27 1 0.7490 0.2510 0.5000 1\n Mg Mg28 1 0.7498 0.7498 0.0000 1\n Mg Mg29 1 0.7490 0.7490 0.5000 1\n Al Al30 1 0.0000 0.0000 0.0000 1\n Si Si31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.2444 0.0000 0.0000 1\n O O33 1 0.2619 0.0000 0.5000 1\n O O34 1 0.2493 0.5000 0.0000 1\n O O35 1 0.2515 0.5000 0.5000 1\n O O36 1 0.7556 0.0000 0.0000 1\n O O37 1 0.7381 0.0000 0.5000 1\n O O38 1 0.7507 0.5000 0.0000 1\n O O39 1 0.7485 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2504 1\n O O41 1 0.2495 0.2495 0.7496 1\n O O42 1 0.2495 0.7505 0.2504 1\n O O43 1 0.2495 0.7505 0.7496 1\n O O44 1 0.7505 0.2495 0.2504 1\n O O45 1 0.7505 0.2495 0.7496 1\n O O46 1 0.7505 0.7505 0.2504 1\n O O47 1 0.7505 0.7505 0.7496 1\n O O48 1 0.0000 0.0000 0.2035 1\n O O49 1 0.0000 0.0000 0.7965 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2487 1\n O O55 1 0.5000 0.5000 0.7513 1\n O O56 1 0.0000 0.2444 0.0000 1\n O O57 1 0.0000 0.2619 0.5000 1\n O O58 1 0.0000 0.7556 0.0000 1\n O O59 1 0.0000 0.7381 0.5000 1\n O O60 1 0.5000 0.2493 0.0000 1\n O O61 1 0.5000 0.2515 0.5000 1\n O O62 1 0.5000 0.7507 0.0000 1\n O O63 1 0.5000 0.7485 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30AlSiO32Sm\n_chemical_formula_sum \"Mg30 Al1 Si1 O32 Sm1\"\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2480 0.2503 1.0000\n Mg Mg8 1.0000 0.0000 0.2480 0.7497 1.0000\n Mg Mg9 1.0000 0.0000 0.7520 0.2503 1.0000\n Mg Mg10 1.0000 0.0000 0.7520 0.7497 1.0000\n Mg Mg11 1.0000 0.5000 0.2495 0.2503 1.0000\n Mg Mg12 1.0000 0.5000 0.2495 0.7497 1.0000\n Mg Mg13 1.0000 0.5000 0.7505 0.2503 1.0000\n Mg Mg14 1.0000 0.5000 0.7505 0.7497 1.0000\n Mg Mg15 1.0000 0.2480 0.0000 0.2503 1.0000\n Mg Mg16 1.0000 0.2480 0.0000 0.7497 1.0000\n Mg Mg17 1.0000 0.2495 0.5000 0.2503 1.0000\n Mg Mg18 1.0000 0.2495 0.5000 0.7497 1.0000\n Mg Mg19 1.0000 0.7520 0.0000 0.2503 1.0000\n Mg Mg20 1.0000 0.7520 0.0000 0.7497 1.0000\n Mg Mg21 1.0000 0.7505 0.5000 0.2503 1.0000\n Mg Mg22 1.0000 0.7505 0.5000 0.7497 1.0000\n Mg Mg23 1.0000 0.2502 0.2502 0.0000 1.0000\n Mg Mg24 1.0000 0.2510 0.2510 0.5000 1.0000\n Mg Mg25 1.0000 0.2502 0.7498 0.0000 1.0000\n Mg Mg26 1.0000 0.2510 0.7490 0.5000 1.0000\n Mg Mg27 1.0000 0.7498 0.2502 0.0000 1.0000\n Mg Mg28 1.0000 0.7490 0.2510 0.5000 1.0000\n Mg Mg29 1.0000 0.7498 0.7498 0.0000 1.0000\n Mg Mg30 1.0000 0.7490 0.7490 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2444 0.0000 0.0000 1.0000\n O O2 1.0000 0.2619 0.0000 0.5000 1.0000\n O O3 1.0000 0.2493 0.5000 0.0000 1.0000\n O O4 1.0000 0.2515 0.5000 0.5000 1.0000\n O O5 1.0000 0.7556 0.0000 0.0000 1.0000\n O O6 1.0000 0.7381 0.0000 0.5000 1.0000\n O O7 1.0000 0.7507 0.5000 0.0000 1.0000\n O O8 1.0000 0.7485 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2504 1.0000\n O O10 1.0000 0.2495 0.2495 0.7496 1.0000\n O O11 1.0000 0.2495 0.7505 0.2504 1.0000\n O O12 1.0000 0.2495 0.7505 0.7496 1.0000\n O O13 1.0000 0.7505 0.2495 0.2504 1.0000\n O O14 1.0000 0.7505 0.2495 0.7496 1.0000\n O O15 1.0000 0.7505 0.7505 0.2504 1.0000\n O O16 1.0000 0.7505 0.7505 0.7496 1.0000\n O O17 1.0000 0.0000 0.0000 0.2035 1.0000\n O O18 1.0000 0.0000 0.0000 0.7965 1.0000\n O O19 1.0000 0.0000 0.5000 0.2462 1.0000\n O O20 1.0000 0.0000 0.5000 0.7538 1.0000\n O O21 1.0000 0.5000 0.0000 0.2462 1.0000\n O O22 1.0000 0.5000 0.0000 0.7538 1.0000\n O O23 1.0000 0.5000 0.5000 0.2487 1.0000\n O O24 1.0000 0.5000 0.5000 0.7513 1.0000\n O O25 1.0000 0.0000 0.2444 0.0000 1.0000\n O O26 1.0000 0.0000 0.2619 0.5000 1.0000\n O O27 1.0000 0.0000 0.7556 0.0000 1.0000\n O O28 1.0000 0.0000 0.7381 0.5000 1.0000\n O O29 1.0000 0.5000 0.2493 0.0000 1.0000\n O O30 1.0000 0.5000 0.2515 0.5000 1.0000\n O O31 1.0000 0.5000 0.7507 0.0000 1.0000\n O O32 1.0000 0.5000 0.7485 0.5000 1.0000\n Sm Sm1 1.0000 0.0000 0.6912 0.1259 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 19 and 38 that are 5.3400 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg30NbCO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30NbCO32\n_chemical_formula_sum 'Mg30 Nb1 C1 O32'\n_cell_volume 631.9731\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.0000 0.5000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2615 0.2615 0.0000 1\n Mg Mg7 1 0.7385 0.2615 0.0000 1\n Mg Mg8 1 0.2615 0.7385 0.0000 1\n Mg Mg9 1 0.7385 0.7385 0.0000 1\n Mg Mg10 1 0.2519 0.2519 0.5000 1\n Mg Mg11 1 0.7481 0.2519 0.5000 1\n Mg Mg12 1 0.2519 0.7481 0.5000 1\n Mg Mg13 1 0.7481 0.7481 0.5000 1\n Mg Mg14 1 0.2548 0.0000 0.2538 1\n Mg Mg15 1 0.7452 0.0000 0.2538 1\n Mg Mg16 1 0.2527 0.5000 0.2465 1\n Mg Mg17 1 0.7473 0.5000 0.2465 1\n Mg Mg18 1 0.2548 0.0000 0.7462 1\n Mg Mg19 1 0.7452 0.0000 0.7462 1\n Mg Mg20 1 0.2527 0.5000 0.7535 1\n Mg Mg21 1 0.7473 0.5000 0.7535 1\n Mg Mg22 1 0.0000 0.2548 0.2538 1\n Mg Mg23 1 0.5000 0.2527 0.2465 1\n Mg Mg24 1 0.0000 0.7452 0.2538 1\n Mg Mg25 1 0.5000 0.7473 0.2465 1\n Mg Mg26 1 0.0000 0.2548 0.7462 1\n Mg Mg27 1 0.5000 0.2527 0.7535 1\n Mg Mg28 1 0.0000 0.7452 0.7462 1\n Mg Mg29 1 0.5000 0.7473 0.7535 1\n Nb Nb30 1 0.0000 0.0000 0.0000 1\n C C31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2570 1\n O O33 1 0.5000 0.0000 0.2536 1\n O O34 1 0.0000 0.5000 0.2536 1\n O O35 1 0.5000 0.5000 0.2560 1\n O O36 1 0.0000 0.0000 0.7430 1\n O O37 1 0.5000 0.0000 0.7464 1\n O O38 1 0.0000 0.5000 0.7464 1\n O O39 1 0.5000 0.5000 0.7440 1\n O O40 1 0.2498 0.2498 0.2488 1\n O O41 1 0.7502 0.2498 0.2488 1\n O O42 1 0.2498 0.7502 0.2488 1\n O O43 1 0.7502 0.7502 0.2488 1\n O O44 1 0.2498 0.2498 0.7512 1\n O O45 1 0.7502 0.2498 0.7512 1\n O O46 1 0.2498 0.7502 0.7512 1\n O O47 1 0.7502 0.7502 0.7512 1\n O O48 1 0.2469 0.0000 0.0000 1\n O O49 1 0.7531 0.0000 0.0000 1\n O O50 1 0.2267 0.5000 0.0000 1\n O O51 1 0.7733 0.5000 0.0000 1\n O O52 1 0.2500 0.0000 0.5000 1\n O O53 1 0.7500 0.0000 0.5000 1\n O O54 1 0.2499 0.5000 0.5000 1\n O O55 1 0.7501 0.5000 0.5000 1\n O O56 1 0.0000 0.2469 0.0000 1\n O O57 1 0.5000 0.2267 0.0000 1\n O O58 1 0.0000 0.7531 0.0000 1\n O O59 1 0.5000 0.7733 0.0000 1\n O O60 1 0.0000 0.2500 0.5000 1\n O O61 1 0.5000 0.2499 0.5000 1\n O O62 1 0.0000 0.7500 0.5000 1\n O O63 1 0.5000 0.7501 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30NbCO32Pb\n_chemical_formula_sum \"Mg30 Nb1 C1 O32 Pb1\"\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2615 0.2615 0.0000 1.0000\n Mg Mg8 1.0000 0.7385 0.2615 0.0000 1.0000\n Mg Mg9 1.0000 0.2615 0.7385 0.0000 1.0000\n Mg Mg10 1.0000 0.7385 0.7385 0.0000 1.0000\n Mg Mg11 1.0000 0.2519 0.2519 0.5000 1.0000\n Mg Mg12 1.0000 0.7481 0.2519 0.5000 1.0000\n Mg Mg13 1.0000 0.2519 0.7481 0.5000 1.0000\n Mg Mg14 1.0000 0.7481 0.7481 0.5000 1.0000\n Mg Mg15 1.0000 0.2548 0.0000 0.2538 1.0000\n Mg Mg16 1.0000 0.7452 0.0000 0.2538 1.0000\n Mg Mg17 1.0000 0.2527 0.5000 0.2465 1.0000\n Mg Mg18 1.0000 0.7473 0.5000 0.2465 1.0000\n Mg Mg19 1.0000 0.2548 0.0000 0.7462 1.0000\n Mg Mg20 1.0000 0.7452 0.0000 0.7462 1.0000\n Mg Mg21 1.0000 0.2527 0.5000 0.7535 1.0000\n Mg Mg22 1.0000 0.7473 0.5000 0.7535 1.0000\n Mg Mg23 1.0000 0.0000 0.2548 0.2538 1.0000\n Mg Mg24 1.0000 0.5000 0.2527 0.2465 1.0000\n Mg Mg25 1.0000 0.0000 0.7452 0.2538 1.0000\n Mg Mg26 1.0000 0.5000 0.7473 0.2465 1.0000\n Mg Mg27 1.0000 0.0000 0.2548 0.7462 1.0000\n Mg Mg28 1.0000 0.5000 0.2527 0.7535 1.0000\n Mg Mg29 1.0000 0.0000 0.7452 0.7462 1.0000\n Mg Mg30 1.0000 0.5000 0.7473 0.7535 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2570 1.0000\n O O2 1.0000 0.5000 0.0000 0.2536 1.0000\n O O3 1.0000 0.0000 0.5000 0.2536 1.0000\n O O4 1.0000 0.5000 0.5000 0.2560 1.0000\n O O5 1.0000 0.0000 0.0000 0.7430 1.0000\n O O6 1.0000 0.5000 0.0000 0.7464 1.0000\n O O7 1.0000 0.0000 0.5000 0.7464 1.0000\n O O8 1.0000 0.5000 0.5000 0.7440 1.0000\n O O9 1.0000 0.2498 0.2498 0.2488 1.0000\n O O10 1.0000 0.7502 0.2498 0.2488 1.0000\n O O11 1.0000 0.2498 0.7502 0.2488 1.0000\n O O12 1.0000 0.7502 0.7502 0.2488 1.0000\n O O13 1.0000 0.2498 0.2498 0.7512 1.0000\n O O14 1.0000 0.7502 0.2498 0.7512 1.0000\n O O15 1.0000 0.2498 0.7502 0.7512 1.0000\n O O16 1.0000 0.7502 0.7502 0.7512 1.0000\n O O17 1.0000 0.2469 0.0000 0.0000 1.0000\n O O18 1.0000 0.7531 0.0000 0.0000 1.0000\n O O19 1.0000 0.2267 0.5000 0.0000 1.0000\n O O20 1.0000 0.7733 0.5000 0.0000 1.0000\n O O21 1.0000 0.2500 0.0000 0.5000 1.0000\n O O22 1.0000 0.7500 0.0000 0.5000 1.0000\n O O23 1.0000 0.2499 0.5000 0.5000 1.0000\n O O24 1.0000 0.7501 0.5000 0.5000 1.0000\n O O25 1.0000 0.0000 0.2469 0.0000 1.0000\n O O26 1.0000 0.5000 0.2267 0.0000 1.0000\n O O27 1.0000 0.0000 0.7531 0.0000 1.0000\n O O28 1.0000 0.5000 0.7733 0.0000 1.0000\n O O29 1.0000 0.0000 0.2500 0.5000 1.0000\n O O30 1.0000 0.5000 0.2499 0.5000 1.0000\n O O31 1.0000 0.0000 0.7500 0.5000 1.0000\n O O32 1.0000 0.5000 0.7501 0.5000 1.0000\n Pb Pb1 1.0000 0.2300 0.3457 0.7463 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 42 and 20 that are 3.8700 Å from 42 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg30CrBiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30CrBiO32\n_chemical_formula_sum 'Mg30 Cr1 Bi1 O32'\n_cell_volume 646.3884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2412 0.2412 0.0000 1\n Mg Mg7 1 0.2412 0.7588 0.0000 1\n Mg Mg8 1 0.7588 0.2412 0.0000 1\n Mg Mg9 1 0.7588 0.7588 0.0000 1\n Mg Mg10 1 0.2481 0.2481 0.5000 1\n Mg Mg11 1 0.2481 0.7519 0.5000 1\n Mg Mg12 1 0.7519 0.2481 0.5000 1\n Mg Mg13 1 0.7519 0.7519 0.5000 1\n Mg Mg14 1 0.0000 0.2480 0.2507 1\n Mg Mg15 1 0.0000 0.7520 0.2507 1\n Mg Mg16 1 0.5000 0.2415 0.2575 1\n Mg Mg17 1 0.5000 0.7585 0.2575 1\n Mg Mg18 1 0.0000 0.2480 0.7493 1\n Mg Mg19 1 0.0000 0.7520 0.7493 1\n Mg Mg20 1 0.5000 0.2415 0.7425 1\n Mg Mg21 1 0.5000 0.7585 0.7425 1\n Mg Mg22 1 0.2480 0.0000 0.2507 1\n Mg Mg23 1 0.2415 0.5000 0.2575 1\n Mg Mg24 1 0.7520 0.0000 0.2507 1\n Mg Mg25 1 0.7585 0.5000 0.2575 1\n Mg Mg26 1 0.2480 0.0000 0.7493 1\n Mg Mg27 1 0.2415 0.5000 0.7425 1\n Mg Mg28 1 0.7520 0.0000 0.7493 1\n Mg Mg29 1 0.7585 0.5000 0.7425 1\n Cr Cr30 1 0.0000 0.0000 0.0000 1\n Bi Bi31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2664 1\n O O33 1 0.0000 0.5000 0.2544 1\n O O34 1 0.5000 0.0000 0.2544 1\n O O35 1 0.5000 0.5000 0.2663 1\n O O36 1 0.0000 0.0000 0.7336 1\n O O37 1 0.0000 0.5000 0.7456 1\n O O38 1 0.5000 0.0000 0.7456 1\n O O39 1 0.5000 0.5000 0.7337 1\n O O40 1 0.2508 0.2508 0.2490 1\n O O41 1 0.2508 0.7492 0.2490 1\n O O42 1 0.7492 0.2508 0.2490 1\n O O43 1 0.7492 0.7492 0.2490 1\n O O44 1 0.2508 0.2508 0.7510 1\n O O45 1 0.2508 0.7492 0.7510 1\n O O46 1 0.7492 0.2508 0.7510 1\n O O47 1 0.7492 0.7492 0.7510 1\n O O48 1 0.0000 0.2634 0.0000 1\n O O49 1 0.0000 0.7366 0.0000 1\n O O50 1 0.5000 0.2351 0.0000 1\n O O51 1 0.5000 0.7649 0.0000 1\n O O52 1 0.0000 0.2519 0.5000 1\n O O53 1 0.0000 0.7481 0.5000 1\n O O54 1 0.5000 0.2498 0.5000 1\n O O55 1 0.5000 0.7502 0.5000 1\n O O56 1 0.2634 0.0000 0.0000 1\n O O57 1 0.2351 0.5000 0.0000 1\n O O58 1 0.7366 0.0000 0.0000 1\n O O59 1 0.7649 0.5000 0.0000 1\n O O60 1 0.2519 0.0000 0.5000 1\n O O61 1 0.2498 0.5000 0.5000 1\n O O62 1 0.7481 0.0000 0.5000 1\n O O63 1 0.7502 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30CrBiO32Pb\n_chemical_formula_sum \"Mg30 Cr1 Bi1 O32 Pb1\"\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2412 0.2412 0.0000 1.0000\n Mg Mg8 1.0000 0.2412 0.7588 0.0000 1.0000\n Mg Mg9 1.0000 0.7588 0.2412 0.0000 1.0000\n Mg Mg10 1.0000 0.7588 0.7588 0.0000 1.0000\n Mg Mg11 1.0000 0.2481 0.2481 0.5000 1.0000\n Mg Mg12 1.0000 0.2481 0.7519 0.5000 1.0000\n Mg Mg13 1.0000 0.7519 0.2481 0.5000 1.0000\n Mg Mg14 1.0000 0.7519 0.7519 0.5000 1.0000\n Mg Mg15 1.0000 0.0000 0.2480 0.2507 1.0000\n Mg Mg16 1.0000 0.0000 0.7520 0.2507 1.0000\n Mg Mg17 1.0000 0.5000 0.2415 0.2575 1.0000\n Mg Mg18 1.0000 0.5000 0.7585 0.2575 1.0000\n Mg Mg19 1.0000 0.0000 0.2480 0.7493 1.0000\n Mg Mg20 1.0000 0.0000 0.7520 0.7493 1.0000\n Mg Mg21 1.0000 0.5000 0.2415 0.7425 1.0000\n Mg Mg22 1.0000 0.5000 0.7585 0.7425 1.0000\n Mg Mg23 1.0000 0.2480 0.0000 0.2507 1.0000\n Mg Mg24 1.0000 0.2415 0.5000 0.2575 1.0000\n Mg Mg25 1.0000 0.7520 0.0000 0.2507 1.0000\n Mg Mg26 1.0000 0.7585 0.5000 0.2575 1.0000\n Mg Mg27 1.0000 0.2480 0.0000 0.7493 1.0000\n Mg Mg28 1.0000 0.2415 0.5000 0.7425 1.0000\n Mg Mg29 1.0000 0.7520 0.0000 0.7493 1.0000\n Mg Mg30 1.0000 0.7585 0.5000 0.7425 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2664 1.0000\n O O2 1.0000 0.0000 0.5000 0.2544 1.0000\n O O3 1.0000 0.5000 0.0000 0.2544 1.0000\n O O4 1.0000 0.5000 0.5000 0.2663 1.0000\n O O5 1.0000 0.0000 0.0000 0.7336 1.0000\n O O6 1.0000 0.0000 0.5000 0.7456 1.0000\n O O7 1.0000 0.5000 0.0000 0.7456 1.0000\n O O8 1.0000 0.5000 0.5000 0.7337 1.0000\n O O9 1.0000 0.2508 0.2508 0.2490 1.0000\n O O10 1.0000 0.2508 0.7492 0.2490 1.0000\n O O11 1.0000 0.7492 0.2508 0.2490 1.0000\n O O12 1.0000 0.7492 0.7492 0.2490 1.0000\n O O13 1.0000 0.2508 0.2508 0.7510 1.0000\n O O14 1.0000 0.2508 0.7492 0.7510 1.0000\n O O15 1.0000 0.7492 0.2508 0.7510 1.0000\n O O16 1.0000 0.7492 0.7492 0.7510 1.0000\n O O17 1.0000 0.0000 0.2634 0.0000 1.0000\n O O18 1.0000 0.0000 0.7366 0.0000 1.0000\n O O19 1.0000 0.5000 0.2351 0.0000 1.0000\n O O20 1.0000 0.5000 0.7649 0.0000 1.0000\n O O21 1.0000 0.0000 0.2519 0.5000 1.0000\n O O22 1.0000 0.0000 0.7481 0.5000 1.0000\n O O23 1.0000 0.5000 0.2498 0.5000 1.0000\n O O24 1.0000 0.5000 0.7502 0.5000 1.0000\n O O25 1.0000 0.2634 0.0000 0.0000 1.0000\n O O26 1.0000 0.2351 0.5000 0.0000 1.0000\n O O27 1.0000 0.7366 0.0000 0.0000 1.0000\n O O28 1.0000 0.7649 0.5000 0.0000 1.0000\n O O29 1.0000 0.2519 0.0000 0.5000 1.0000\n O O30 1.0000 0.2498 0.5000 0.5000 1.0000\n O O31 1.0000 0.7481 0.0000 0.5000 1.0000\n O O32 1.0000 0.7502 0.5000 0.5000 1.0000\n Pb Pb1 1.0000 0.5476 0.2433 0.6481 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 23 and 37 that are 0.7400 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_RbCeMg30O32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCeMg30O32\n_chemical_formula_sum 'Rb1 Ce1 Mg30 O32'\n_cell_volume 664.3186\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.0000 0.5000 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.0000 0.5000 1\n Mg Mg6 1 0.5000 0.5000 0.0000 1\n Mg Mg7 1 0.5000 0.5000 0.5000 1\n Mg Mg8 1 0.0000 0.2621 0.2563 1\n Mg Mg9 1 0.0000 0.2621 0.7437 1\n Mg Mg10 1 0.0000 0.7379 0.2563 1\n Mg Mg11 1 0.0000 0.7379 0.7437 1\n Mg Mg12 1 0.5000 0.2513 0.2515 1\n Mg Mg13 1 0.5000 0.2513 0.7485 1\n Mg Mg14 1 0.5000 0.7487 0.2515 1\n Mg Mg15 1 0.5000 0.7487 0.7485 1\n Mg Mg16 1 0.2621 0.0000 0.2563 1\n Mg Mg17 1 0.2621 0.0000 0.7437 1\n Mg Mg18 1 0.2513 0.5000 0.2515 1\n Mg Mg19 1 0.2513 0.5000 0.7485 1\n Mg Mg20 1 0.7379 0.0000 0.2563 1\n Mg Mg21 1 0.7379 0.0000 0.7437 1\n Mg Mg22 1 0.7487 0.5000 0.2515 1\n Mg Mg23 1 0.7487 0.5000 0.7485 1\n Mg Mg24 1 0.2578 0.2578 0.0000 1\n Mg Mg25 1 0.2540 0.2540 0.5000 1\n Mg Mg26 1 0.2578 0.7422 0.0000 1\n Mg Mg27 1 0.2540 0.7460 0.5000 1\n Mg Mg28 1 0.7422 0.2578 0.0000 1\n Mg Mg29 1 0.7460 0.2540 0.5000 1\n Mg Mg30 1 0.7422 0.7422 0.0000 1\n Mg Mg31 1 0.7460 0.7460 0.5000 1\n O O32 1 0.2678 0.0000 0.0000 1\n O O33 1 0.2800 0.0000 0.5000 1\n O O34 1 0.2537 0.5000 0.0000 1\n O O35 1 0.2559 0.5000 0.5000 1\n O O36 1 0.7322 0.0000 0.0000 1\n O O37 1 0.7200 0.0000 0.5000 1\n O O38 1 0.7463 0.5000 0.0000 1\n O O39 1 0.7441 0.5000 0.5000 1\n O O40 1 0.2491 0.2491 0.2497 1\n O O41 1 0.2491 0.2491 0.7503 1\n O O42 1 0.2491 0.7509 0.2497 1\n O O43 1 0.2491 0.7509 0.7503 1\n O O44 1 0.7509 0.2491 0.2497 1\n O O45 1 0.7509 0.2491 0.7503 1\n O O46 1 0.7509 0.7509 0.2497 1\n O O47 1 0.7509 0.7509 0.7503 1\n O O48 1 0.0000 0.0000 0.2384 1\n O O49 1 0.0000 0.0000 0.7616 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2483 1\n O O55 1 0.5000 0.5000 0.7517 1\n O O56 1 0.0000 0.2678 0.0000 1\n O O57 1 0.0000 0.2800 0.5000 1\n O O58 1 0.0000 0.7322 0.0000 1\n O O59 1 0.0000 0.7200 0.5000 1\n O O60 1 0.5000 0.2537 0.0000 1\n O O61 1 0.5000 0.2559 0.5000 1\n O O62 1 0.5000 0.7463 0.0000 1\n O O63 1 0.5000 0.7441 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural RbCeMg30O32Ag\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O32 Ag1\"\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2621 0.2563 1.0000\n Mg Mg8 1.0000 0.0000 0.2621 0.7437 1.0000\n Mg Mg9 1.0000 0.0000 0.7379 0.2563 1.0000\n Mg Mg10 1.0000 0.0000 0.7379 0.7437 1.0000\n Mg Mg11 1.0000 0.5000 0.2513 0.2515 1.0000\n Mg Mg12 1.0000 0.5000 0.2513 0.7485 1.0000\n Mg Mg13 1.0000 0.5000 0.7487 0.2515 1.0000\n Mg Mg14 1.0000 0.5000 0.7487 0.7485 1.0000\n Mg Mg15 1.0000 0.2621 0.0000 0.2563 1.0000\n Mg Mg16 1.0000 0.2621 0.0000 0.7437 1.0000\n Mg Mg17 1.0000 0.2513 0.5000 0.2515 1.0000\n Mg Mg18 1.0000 0.2513 0.5000 0.7485 1.0000\n Mg Mg19 1.0000 0.7379 0.0000 0.2563 1.0000\n Mg Mg20 1.0000 0.7379 0.0000 0.7437 1.0000\n Mg Mg21 1.0000 0.7487 0.5000 0.2515 1.0000\n Mg Mg22 1.0000 0.7487 0.5000 0.7485 1.0000\n Mg Mg23 1.0000 0.2578 0.2578 0.0000 1.0000\n Mg Mg24 1.0000 0.2540 0.2540 0.5000 1.0000\n Mg Mg25 1.0000 0.2578 0.7422 0.0000 1.0000\n Mg Mg26 1.0000 0.2540 0.7460 0.5000 1.0000\n Mg Mg27 1.0000 0.7422 0.2578 0.0000 1.0000\n Mg Mg28 1.0000 0.7460 0.2540 0.5000 1.0000\n Mg Mg29 1.0000 0.7422 0.7422 0.0000 1.0000\n Mg Mg30 1.0000 0.7460 0.7460 0.5000 1.0000\n O O1 1.0000 0.2678 0.0000 0.0000 1.0000\n O O2 1.0000 0.2800 0.0000 0.5000 1.0000\n O O3 1.0000 0.2537 0.5000 0.0000 1.0000\n O O4 1.0000 0.2559 0.5000 0.5000 1.0000\n O O5 1.0000 0.7322 0.0000 0.0000 1.0000\n O O6 1.0000 0.7200 0.0000 0.5000 1.0000\n O O7 1.0000 0.7463 0.5000 0.0000 1.0000\n O O8 1.0000 0.7441 0.5000 0.5000 1.0000\n O O9 1.0000 0.2491 0.2491 0.2497 1.0000\n O O10 1.0000 0.2491 0.2491 0.7503 1.0000\n O O11 1.0000 0.2491 0.7509 0.2497 1.0000\n O O12 1.0000 0.2491 0.7509 0.7503 1.0000\n O O13 1.0000 0.7509 0.2491 0.2497 1.0000\n O O14 1.0000 0.7509 0.2491 0.7503 1.0000\n O O15 1.0000 0.7509 0.7509 0.2497 1.0000\n O O16 1.0000 0.7509 0.7509 0.7503 1.0000\n O O17 1.0000 0.0000 0.0000 0.2384 1.0000\n O O18 1.0000 0.0000 0.0000 0.7616 1.0000\n O O19 1.0000 0.0000 0.5000 0.2462 1.0000\n O O20 1.0000 0.0000 0.5000 0.7538 1.0000\n O O21 1.0000 0.5000 0.0000 0.2462 1.0000\n O O22 1.0000 0.5000 0.0000 0.7538 1.0000\n O O23 1.0000 0.5000 0.5000 0.2483 1.0000\n O O24 1.0000 0.5000 0.5000 0.7517 1.0000\n O O25 1.0000 0.0000 0.2678 0.0000 1.0000\n O O26 1.0000 0.0000 0.2800 0.5000 1.0000\n O O27 1.0000 0.0000 0.7322 0.0000 1.0000\n O O28 1.0000 0.0000 0.7200 0.5000 1.0000\n O O29 1.0000 0.5000 0.2537 0.0000 1.0000\n O O30 1.0000 0.5000 0.2559 0.5000 1.0000\n O O31 1.0000 0.5000 0.7463 0.0000 1.0000\n O O32 1.0000 0.5000 0.7441 0.5000 1.0000\n Ag Ag1 1.0000 0.7443 0.4242 0.7108 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 0 and 41 that are 2.1800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_SrMg30TiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg30TiO32\n_chemical_formula_sum 'Sr1 Mg30 Ti1 O32'\n_cell_volume 641.2863\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.0000 0.5000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.0000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Mg Mg6 1 0.5000 0.5000 0.5000 1\n Mg Mg7 1 0.0000 0.2574 0.2465 1\n Mg Mg8 1 0.0000 0.2574 0.7535 1\n Mg Mg9 1 0.0000 0.7426 0.2465 1\n Mg Mg10 1 0.0000 0.7426 0.7535 1\n Mg Mg11 1 0.5000 0.2510 0.2494 1\n Mg Mg12 1 0.5000 0.2510 0.7506 1\n Mg Mg13 1 0.5000 0.7490 0.2494 1\n Mg Mg14 1 0.5000 0.7490 0.7506 1\n Mg Mg15 1 0.2574 0.0000 0.2465 1\n Mg Mg16 1 0.2574 0.0000 0.7535 1\n Mg Mg17 1 0.2510 0.5000 0.2494 1\n Mg Mg18 1 0.2510 0.5000 0.7506 1\n Mg Mg19 1 0.7426 -0.0000 0.2465 1\n Mg Mg20 1 0.7426 0.0000 0.7535 1\n Mg Mg21 1 0.7490 0.5000 0.2494 1\n Mg Mg22 1 0.7490 0.5000 0.7506 1\n Mg Mg23 1 0.2509 0.2509 0.0000 1\n Mg Mg24 1 0.2553 0.2553 0.5000 1\n Mg Mg25 1 0.2509 0.7491 0.0000 1\n Mg Mg26 1 0.2553 0.7447 0.5000 1\n Mg Mg27 1 0.7491 0.2509 0.0000 1\n Mg Mg28 1 0.7447 0.2553 0.5000 1\n Mg Mg29 1 0.7491 0.7491 0.0000 1\n Mg Mg30 1 0.7447 0.7447 0.5000 1\n Ti Ti31 1 0.0000 0.0000 0.0000 1\n O O32 1 0.2571 -0.0000 0.0000 1\n O O33 1 0.2705 0.0000 0.5000 1\n O O34 1 0.2513 0.5000 0.0000 1\n O O35 1 0.2540 0.5000 0.5000 1\n O O36 1 0.7429 0.0000 0.0000 1\n O O37 1 0.7295 -0.0000 0.5000 1\n O O38 1 0.7487 0.5000 0.0000 1\n O O39 1 0.7460 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2501 1\n O O41 1 0.2495 0.2495 0.7499 1\n O O42 1 0.2495 0.7505 0.2501 1\n O O43 1 0.2495 0.7505 0.7499 1\n O O44 1 0.7505 0.2495 0.2501 1\n O O45 1 0.7505 0.2495 0.7499 1\n O O46 1 0.7505 0.7505 0.2501 1\n O O47 1 0.7505 0.7505 0.7499 1\n O O48 1 0.0000 -0.0000 0.2327 1\n O O49 1 0.0000 -0.0000 0.7673 1\n O O50 1 0.0000 0.5000 0.2463 1\n O O51 1 0.0000 0.5000 0.7537 1\n O O52 1 0.5000 0.0000 0.2463 1\n O O53 1 0.5000 0.0000 0.7537 1\n O O54 1 0.5000 0.5000 0.2491 1\n O O55 1 0.5000 0.5000 0.7509 1\n O O56 1 0.0000 0.2571 0.0000 1\n O O57 1 0.0000 0.2705 0.5000 1\n O O58 1 0.0000 0.7429 0.0000 1\n O O59 1 0.0000 0.7295 0.5000 1\n O O60 1 0.5000 0.2513 0.0000 1\n O O61 1 0.5000 0.2540 0.5000 1\n O O62 1 0.5000 0.7487 0.0000 1\n O O63 1 0.5000 0.7460 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural SrMg30TiO32Se\n_chemical_formula_sum \"Sr1 Mg30 Ti1 O32 Se1\"\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2574 0.2465 1.0000\n Mg Mg8 1.0000 0.0000 0.2574 0.7535 1.0000\n Mg Mg9 1.0000 0.0000 0.7426 0.2465 1.0000\n Mg Mg10 1.0000 0.0000 0.7426 0.7535 1.0000\n Mg Mg11 1.0000 0.5000 0.2510 0.2494 1.0000\n Mg Mg12 1.0000 0.5000 0.2510 0.7506 1.0000\n Mg Mg13 1.0000 0.5000 0.7490 0.2494 1.0000\n Mg Mg14 1.0000 0.5000 0.7490 0.7506 1.0000\n Mg Mg15 1.0000 0.2574 0.0000 0.2465 1.0000\n Mg Mg16 1.0000 0.2574 0.0000 0.7535 1.0000\n Mg Mg17 1.0000 0.2510 0.5000 0.2494 1.0000\n Mg Mg18 1.0000 0.2510 0.5000 0.7506 1.0000\n Mg Mg19 1.0000 0.7426 0.0000 0.2465 1.0000\n Mg Mg20 1.0000 0.7426 0.0000 0.7535 1.0000\n Mg Mg21 1.0000 0.7490 0.5000 0.2494 1.0000\n Mg Mg22 1.0000 0.7490 0.5000 0.7506 1.0000\n Mg Mg23 1.0000 0.2509 0.2509 0.0000 1.0000\n Mg Mg24 1.0000 0.2553 0.2553 0.5000 1.0000\n Mg Mg25 1.0000 0.2509 0.7491 0.0000 1.0000\n Mg Mg26 1.0000 0.2553 0.7447 0.5000 1.0000\n Mg Mg27 1.0000 0.7491 0.2509 0.0000 1.0000\n Mg Mg28 1.0000 0.7447 0.2553 0.5000 1.0000\n Mg Mg29 1.0000 0.7491 0.7491 0.0000 1.0000\n Mg Mg30 1.0000 0.7447 0.7447 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2571 0.0000 0.0000 1.0000\n O O2 1.0000 0.2705 0.0000 0.5000 1.0000\n O O3 1.0000 0.2513 0.5000 0.0000 1.0000\n O O4 1.0000 0.2540 0.5000 0.5000 1.0000\n O O5 1.0000 0.7429 0.0000 0.0000 1.0000\n O O6 1.0000 0.7295 0.0000 0.5000 1.0000\n O O7 1.0000 0.7487 0.5000 0.0000 1.0000\n O O8 1.0000 0.7460 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2501 1.0000\n O O10 1.0000 0.2495 0.2495 0.7499 1.0000\n O O11 1.0000 0.2495 0.7505 0.2501 1.0000\n O O12 1.0000 0.2495 0.7505 0.7499 1.0000\n O O13 1.0000 0.7505 0.2495 0.2501 1.0000\n O O14 1.0000 0.7505 0.2495 0.7499 1.0000\n O O15 1.0000 0.7505 0.7505 0.2501 1.0000\n O O16 1.0000 0.7505 0.7505 0.7499 1.0000\n O O17 1.0000 0.0000 0.0000 0.2327 1.0000\n O O18 1.0000 0.0000 0.0000 0.7673 1.0000\n O O19 1.0000 0.0000 0.5000 0.2463 1.0000\n O O20 1.0000 0.0000 0.5000 0.7537 1.0000\n O O21 1.0000 0.5000 0.0000 0.2463 1.0000\n O O22 1.0000 0.5000 0.0000 0.7537 1.0000\n O O23 1.0000 0.5000 0.5000 0.2491 1.0000\n O O24 1.0000 0.5000 0.5000 0.7509 1.0000\n O O25 1.0000 0.0000 0.2571 0.0000 1.0000\n O O26 1.0000 0.0000 0.2705 0.5000 1.0000\n O O27 1.0000 0.0000 0.7429 0.0000 1.0000\n O O28 1.0000 0.0000 0.7295 0.5000 1.0000\n O O29 1.0000 0.5000 0.2513 0.0000 1.0000\n O O30 1.0000 0.5000 0.2540 0.5000 1.0000\n O O31 1.0000 0.5000 0.7487 0.0000 1.0000\n O O32 1.0000 0.5000 0.7460 0.5000 1.0000\n Se Se1 1.0000 0.1458 0.1458 0.6460 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 38 and 31 that are 5.1000 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2(PO4)2\n_chemical_formula_sum 'Mg4 Fe8 P8 O32'\n_cell_volume 625.1281\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1416 0.5592 0.1236 1\n Mg Mg1 1 0.4408 0.8584 0.3764 1\n Mg Mg2 1 0.5592 0.1416 0.6236 1\n Mg Mg3 1 0.8584 0.4408 0.8764 1\n Fe Fe4 1 0.3942 0.7962 0.0340 1\n Fe Fe5 1 0.2038 0.6058 0.4660 1\n Fe Fe6 1 0.6058 0.2038 0.9660 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n Fe Fe8 1 0.7962 0.3942 0.5340 1\n Fe Fe9 1 0.5748 0.4252 0.7500 1\n Fe Fe10 1 0.4252 0.5748 0.2500 1\n Fe Fe11 1 0.5000 0.0000 0.5000 1\n P P12 1 0.4874 0.9365 0.1442 1\n P P13 1 0.8201 0.2219 0.3888 1\n P P14 1 0.5126 0.0635 0.8558 1\n P P15 1 0.2219 0.8201 0.8888 1\n P P16 1 0.9365 0.4874 0.6442 1\n P P17 1 0.0635 0.5126 0.3558 1\n P P18 1 0.1799 0.7781 0.6112 1\n P P19 1 0.7781 0.1799 0.1112 1\n O O20 1 0.1998 0.2749 0.9005 1\n O O21 1 0.5734 0.2607 0.0806 1\n O O22 1 0.2749 0.1998 0.4005 1\n O O23 1 0.6466 0.1910 0.4589 1\n O O24 1 0.6747 0.7849 0.9275 1\n O O25 1 0.7627 0.3420 0.2898 1\n O O26 1 0.8090 0.3534 0.0411 1\n O O27 1 0.9295 0.1321 0.8953 1\n O O28 1 0.3534 0.8090 0.5411 1\n O O29 1 0.7393 0.4266 0.4194 1\n O O30 1 0.6045 0.1572 0.8559 1\n O O31 1 0.9712 0.4317 0.7388 1\n O O32 1 0.4266 0.7393 0.9194 1\n O O33 1 0.1321 0.9295 0.3953 1\n O O34 1 0.8002 0.7251 0.0995 1\n O O35 1 0.3955 0.8428 0.1441 1\n O O36 1 0.4317 0.9712 0.2388 1\n O O37 1 0.1910 0.6466 0.9589 1\n O O38 1 0.1572 0.6045 0.3559 1\n O O39 1 0.0288 0.5683 0.2612 1\n O O40 1 0.8679 0.0705 0.6047 1\n O O41 1 0.7849 0.6747 0.4275 1\n O O42 1 0.0705 0.8679 0.1047 1\n O O43 1 0.3420 0.7627 0.7898 1\n O O44 1 0.2607 0.5734 0.5806 1\n O O45 1 0.7251 0.8002 0.5995 1\n O O46 1 0.5683 0.0288 0.7612 1\n O O47 1 0.2151 0.3253 0.5725 1\n O O48 1 0.3253 0.2151 0.0725 1\n O O49 1 0.6580 0.2373 0.2102 1\n O O50 1 0.2373 0.6580 0.7102 1\n O O51 1 0.8428 0.3955 0.6441 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Fe8P8O32Ra\n_chemical_formula_sum \"Mg4 Fe8 P8 O32 Ra1\"\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1416 0.5592 0.1236 1.0000\n Mg Mg2 1.0000 0.4408 0.8584 0.3764 1.0000\n Mg Mg3 1.0000 0.5592 0.1416 0.6236 1.0000\n Mg Mg4 1.0000 0.8584 0.4408 0.8764 1.0000\n Fe Fe1 1.0000 0.3942 0.7962 0.0340 1.0000\n Fe Fe2 1.0000 0.2038 0.6058 0.4660 1.0000\n Fe Fe3 1.0000 0.6058 0.2038 0.9660 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe5 1.0000 0.7962 0.3942 0.5340 1.0000\n Fe Fe6 1.0000 0.5748 0.4252 0.7500 1.0000\n Fe Fe7 1.0000 0.4252 0.5748 0.2500 1.0000\n Fe Fe8 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.4874 0.9365 0.1442 1.0000\n P P2 1.0000 0.8201 0.2219 0.3888 1.0000\n P P3 1.0000 0.5126 0.0635 0.8558 1.0000\n P P4 1.0000 0.2219 0.8201 0.8888 1.0000\n P P5 1.0000 0.9365 0.4874 0.6442 1.0000\n P P6 1.0000 0.0635 0.5126 0.3558 1.0000\n P P7 1.0000 0.1799 0.7781 0.6112 1.0000\n P P8 1.0000 0.7781 0.1799 0.1112 1.0000\n O O1 1.0000 0.1998 0.2749 0.9005 1.0000\n O O2 1.0000 0.5734 0.2607 0.0806 1.0000\n O O3 1.0000 0.2749 0.1998 0.4005 1.0000\n O O4 1.0000 0.6466 0.1910 0.4589 1.0000\n O O5 1.0000 0.6747 0.7849 0.9275 1.0000\n O O6 1.0000 0.7627 0.3420 0.2898 1.0000\n O O7 1.0000 0.8090 0.3534 0.0411 1.0000\n O O8 1.0000 0.9295 0.1321 0.8953 1.0000\n O O9 1.0000 0.3534 0.8090 0.5411 1.0000\n O O10 1.0000 0.7393 0.4266 0.4194 1.0000\n O O11 1.0000 0.6045 0.1572 0.8559 1.0000\n O O12 1.0000 0.9712 0.4317 0.7388 1.0000\n O O13 1.0000 0.4266 0.7393 0.9194 1.0000\n O O14 1.0000 0.1321 0.9295 0.3953 1.0000\n O O15 1.0000 0.8002 0.7251 0.0995 1.0000\n O O16 1.0000 0.3955 0.8428 0.1441 1.0000\n O O17 1.0000 0.4317 0.9712 0.2388 1.0000\n O O18 1.0000 0.1910 0.6466 0.9589 1.0000\n O O19 1.0000 0.1572 0.6045 0.3559 1.0000\n O O20 1.0000 0.0288 0.5683 0.2612 1.0000\n O O21 1.0000 0.8679 0.0705 0.6047 1.0000\n O O22 1.0000 0.7849 0.6747 0.4275 1.0000\n O O23 1.0000 0.0705 0.8679 0.1047 1.0000\n O O24 1.0000 0.3420 0.7627 0.7898 1.0000\n O O25 1.0000 0.2607 0.5734 0.5806 1.0000\n O O26 1.0000 0.7251 0.8002 0.5995 1.0000\n O O27 1.0000 0.5683 0.0288 0.7612 1.0000\n O O28 1.0000 0.2151 0.3253 0.5725 1.0000\n O O29 1.0000 0.3253 0.2151 0.0725 1.0000\n O O30 1.0000 0.6580 0.2373 0.2102 1.0000\n O O31 1.0000 0.2373 0.6580 0.7102 1.0000\n O O32 1.0000 0.8428 0.3955 0.6441 1.0000\n Ra Ra1 1.0000 0.5518 0.5207 0.5415 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 4 and 11 that are 1.7700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCu2(TeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(TeO4)2\n_chemical_formula_sum 'Mg4 Cu8 Te8 O32'\n_cell_volume 737.0079\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1191 0.1559 0.0469 1\n Mg Mg1 1 0.8809 0.8441 0.9531 1\n Mg Mg2 1 0.8809 0.6559 0.4531 1\n Mg Mg3 1 0.1191 0.3441 0.5469 1\n Cu Cu4 1 0.7462 0.1828 0.8906 1\n Cu Cu5 1 0.3939 0.0743 0.6222 1\n Cu Cu6 1 0.6061 0.9257 0.3778 1\n Cu Cu7 1 0.2537 0.8172 0.1094 1\n Cu Cu8 1 0.7462 0.3172 0.3906 1\n Cu Cu9 1 0.3939 0.4257 0.1222 1\n Cu Cu10 1 0.2537 0.6828 0.6094 1\n Cu Cu11 1 0.6061 0.5743 0.8778 1\n Te Te12 1 0.0468 0.4454 0.8414 1\n Te Te13 1 0.0468 0.0546 0.3414 1\n Te Te14 1 0.6471 0.0976 0.1367 1\n Te Te15 1 0.9532 0.9454 0.6586 1\n Te Te16 1 0.3529 0.9024 0.8633 1\n Te Te17 1 0.3529 0.5976 0.3633 1\n Te Te18 1 0.6471 0.4024 0.6367 1\n Te Te19 1 0.9532 0.5546 0.1586 1\n O O20 1 0.0428 0.2492 0.4071 1\n O O21 1 0.6894 0.0141 0.6071 1\n O O22 1 0.1943 0.5579 0.4858 1\n O O23 1 0.8057 0.0579 0.0142 1\n O O24 1 0.0428 0.2508 0.9071 1\n O O25 1 0.9572 0.7508 0.5929 1\n O O26 1 0.0923 0.1279 0.6158 1\n O O27 1 0.5187 0.9062 0.1564 1\n O O28 1 0.5187 0.5938 0.6564 1\n O O29 1 0.2773 0.8848 0.6648 1\n O O30 1 0.7227 0.3848 0.8352 1\n O O31 1 0.4813 0.0938 0.8436 1\n O O32 1 0.9077 0.8721 0.3842 1\n O O33 1 0.9280 0.5552 0.2970 1\n O O34 1 0.4256 0.2859 0.5730 1\n O O35 1 0.4256 0.2141 0.0730 1\n O O36 1 0.0720 0.0552 0.2030 1\n O O37 1 0.4813 0.4062 0.3436 1\n O O38 1 0.0720 0.4448 0.7030 1\n O O39 1 0.8057 0.4421 0.5142 1\n O O40 1 0.6894 0.4859 0.1071 1\n O O41 1 0.7227 0.1152 0.3352 1\n O O42 1 0.9572 0.7492 0.0929 1\n O O43 1 0.0923 0.3721 0.1158 1\n O O44 1 0.1943 0.9421 0.9858 1\n O O45 1 0.5744 0.7859 0.9270 1\n O O46 1 0.3106 0.9859 0.3929 1\n O O47 1 0.3106 0.5141 0.8929 1\n O O48 1 0.9077 0.6279 0.8842 1\n O O49 1 0.5744 0.7141 0.4270 1\n O O50 1 0.2773 0.6152 0.1648 1\n O O51 1 0.9280 0.9448 0.7970 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cu8Te8O32Zr\n_chemical_formula_sum \"Mg4 Cu8 Te8 O32 Zr1\"\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1191 0.1559 0.0469 1.0000\n Mg Mg2 1.0000 0.8809 0.8441 0.9531 1.0000\n Mg Mg3 1.0000 0.8809 0.6559 0.4531 1.0000\n Mg Mg4 1.0000 0.1191 0.3441 0.5469 1.0000\n Cu Cu1 1.0000 0.7462 0.1828 0.8906 1.0000\n Cu Cu2 1.0000 0.3939 0.0743 0.6222 1.0000\n Cu Cu3 1.0000 0.6061 0.9257 0.3778 1.0000\n Cu Cu4 1.0000 0.2537 0.8172 0.1094 1.0000\n Cu Cu5 1.0000 0.7462 0.3172 0.3906 1.0000\n Cu Cu6 1.0000 0.3939 0.4257 0.1222 1.0000\n Cu Cu7 1.0000 0.2537 0.6828 0.6094 1.0000\n Cu Cu8 1.0000 0.6061 0.5743 0.8778 1.0000\n Te Te1 1.0000 0.0468 0.4454 0.8414 1.0000\n Te Te2 1.0000 0.0468 0.0546 0.3414 1.0000\n Te Te3 1.0000 0.6471 0.0976 0.1367 1.0000\n Te Te4 1.0000 0.9532 0.9454 0.6586 1.0000\n Te Te5 1.0000 0.3529 0.9024 0.8633 1.0000\n Te Te6 1.0000 0.3529 0.5976 0.3633 1.0000\n Te Te7 1.0000 0.6471 0.4024 0.6367 1.0000\n Te Te8 1.0000 0.9532 0.5546 0.1586 1.0000\n O O1 1.0000 0.0428 0.2492 0.4071 1.0000\n O O2 1.0000 0.6894 0.0141 0.6071 1.0000\n O O3 1.0000 0.1943 0.5579 0.4858 1.0000\n O O4 1.0000 0.8057 0.0579 0.0142 1.0000\n O O5 1.0000 0.0428 0.2508 0.9071 1.0000\n O O6 1.0000 0.9572 0.7508 0.5929 1.0000\n O O7 1.0000 0.0923 0.1279 0.6158 1.0000\n O O8 1.0000 0.5187 0.9062 0.1564 1.0000\n O O9 1.0000 0.5187 0.5938 0.6564 1.0000\n O O10 1.0000 0.2773 0.8848 0.6648 1.0000\n O O11 1.0000 0.7227 0.3848 0.8352 1.0000\n O O12 1.0000 0.4813 0.0938 0.8436 1.0000\n O O13 1.0000 0.9077 0.8721 0.3842 1.0000\n O O14 1.0000 0.9280 0.5552 0.2970 1.0000\n O O15 1.0000 0.4256 0.2859 0.5730 1.0000\n O O16 1.0000 0.4256 0.2141 0.0730 1.0000\n O O17 1.0000 0.0720 0.0552 0.2030 1.0000\n O O18 1.0000 0.4813 0.4062 0.3436 1.0000\n O O19 1.0000 0.0720 0.4448 0.7030 1.0000\n O O20 1.0000 0.8057 0.4421 0.5142 1.0000\n O O21 1.0000 0.6894 0.4859 0.1071 1.0000\n O O22 1.0000 0.7227 0.1152 0.3352 1.0000\n O O23 1.0000 0.9572 0.7492 0.0929 1.0000\n O O24 1.0000 0.0923 0.3721 0.1158 1.0000\n O O25 1.0000 0.1943 0.9421 0.9858 1.0000\n O O26 1.0000 0.5744 0.7859 0.9270 1.0000\n O O27 1.0000 0.3106 0.9859 0.3929 1.0000\n O O28 1.0000 0.3106 0.5141 0.8929 1.0000\n O O29 1.0000 0.9077 0.6279 0.8842 1.0000\n O O30 1.0000 0.5744 0.7141 0.4270 1.0000\n O O31 1.0000 0.2773 0.6152 0.1648 1.0000\n O O32 1.0000 0.9280 0.9448 0.7970 1.0000\n Zr Zr1 1.0000 0.6762 0.3783 0.8842 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 37 and 38 that are 0.3800 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_P4W3O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P4W3O14\n_chemical_formula_sum 'P8 W6 O28'\n_cell_volume 573.7894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.6989 0.8744 0.3034 1\n P P1 1 0.0644 0.5870 0.7947 1\n P P2 1 0.4356 0.5870 0.2947 1\n P P3 1 0.5644 0.4130 0.7053 1\n P P4 1 0.9356 0.4130 0.2053 1\n P P5 1 0.3011 0.1256 0.6966 1\n P P6 1 0.8011 0.8744 0.8034 1\n P P7 1 0.1989 0.1256 0.1966 1\n W W8 1 0.6305 0.1955 0.4711 1\n W W9 1 0.8695 0.1955 0.9711 1\n W W10 1 0.1305 0.8045 0.0289 1\n W W11 1 0.5000 0.0000 0.0000 1\n W W12 1 0.3695 0.8045 0.5289 1\n W W13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.6478 0.3164 0.8507 1\n O O15 1 0.7101 0.0014 0.1418 1\n O O16 1 0.0731 0.0418 0.1116 1\n O O17 1 0.3627 0.1544 0.1216 1\n O O18 1 0.7899 0.0014 0.6418 1\n O O19 1 0.4269 0.0418 0.6116 1\n O O20 1 0.2899 0.9986 0.8582 1\n O O21 1 0.9269 0.9582 0.8884 1\n O O22 1 0.6373 0.8456 0.8784 1\n O O23 1 0.2101 0.9986 0.3582 1\n O O24 1 0.5731 0.9582 0.3884 1\n O O25 1 0.8831 0.6896 0.7938 1\n O O26 1 0.1611 0.6105 0.9213 1\n O O27 1 0.8627 0.8456 0.3784 1\n O O28 1 0.1478 0.6836 0.6493 1\n O O29 1 0.5185 0.6123 0.6860 1\n O O30 1 0.6169 0.6896 0.2938 1\n O O31 1 0.8389 0.3895 0.0787 1\n O O32 1 0.3522 0.6836 0.1493 1\n O O33 1 0.0185 0.3877 0.8140 1\n O O34 1 0.9815 0.6123 0.1860 1\n O O35 1 0.1169 0.3104 0.2062 1\n O O36 1 0.6611 0.3895 0.5787 1\n O O37 1 0.3831 0.3104 0.7062 1\n O O38 1 0.4815 0.3877 0.3140 1\n O O39 1 0.8522 0.3164 0.3507 1\n O O40 1 0.1373 0.1544 0.6216 1\n O O41 1 0.3389 0.6105 0.4213 1\n", + "output": "data_image0\n_chemical_formula_structural P8W6O28Ho\n_chemical_formula_sum \"P8 W6 O28 Ho1\"\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.6989 0.8744 0.3034 1.0000\n P P2 1.0000 0.0644 0.5870 0.7947 1.0000\n P P3 1.0000 0.4356 0.5870 0.2947 1.0000\n P P4 1.0000 0.5644 0.4130 0.7053 1.0000\n P P5 1.0000 0.9356 0.4130 0.2053 1.0000\n P P6 1.0000 0.3011 0.1256 0.6966 1.0000\n P P7 1.0000 0.8011 0.8744 0.8034 1.0000\n P P8 1.0000 0.1989 0.1256 0.1966 1.0000\n W W1 1.0000 0.6305 0.1955 0.4711 1.0000\n W W2 1.0000 0.8695 0.1955 0.9711 1.0000\n W W3 1.0000 0.1305 0.8045 0.0289 1.0000\n W W4 1.0000 0.5000 0.0000 0.0000 1.0000\n W W5 1.0000 0.3695 0.8045 0.5289 1.0000\n W W6 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6478 0.3164 0.8507 1.0000\n O O2 1.0000 0.7101 0.0014 0.1418 1.0000\n O O3 1.0000 0.0731 0.0418 0.1116 1.0000\n O O4 1.0000 0.3627 0.1544 0.1216 1.0000\n O O5 1.0000 0.7899 0.0014 0.6418 1.0000\n O O6 1.0000 0.4269 0.0418 0.6116 1.0000\n O O7 1.0000 0.2899 0.9986 0.8582 1.0000\n O O8 1.0000 0.9269 0.9582 0.8884 1.0000\n O O9 1.0000 0.6373 0.8456 0.8784 1.0000\n O O10 1.0000 0.2101 0.9986 0.3582 1.0000\n O O11 1.0000 0.5731 0.9582 0.3884 1.0000\n O O12 1.0000 0.8831 0.6896 0.7938 1.0000\n O O13 1.0000 0.1611 0.6105 0.9213 1.0000\n O O14 1.0000 0.8627 0.8456 0.3784 1.0000\n O O15 1.0000 0.1478 0.6836 0.6493 1.0000\n O O16 1.0000 0.5185 0.6123 0.6860 1.0000\n O O17 1.0000 0.6169 0.6896 0.2938 1.0000\n O O18 1.0000 0.8389 0.3895 0.0787 1.0000\n O O19 1.0000 0.3522 0.6836 0.1493 1.0000\n O O20 1.0000 0.0185 0.3877 0.8140 1.0000\n O O21 1.0000 0.9815 0.6123 0.1860 1.0000\n O O22 1.0000 0.1169 0.3104 0.2062 1.0000\n O O23 1.0000 0.6611 0.3895 0.5787 1.0000\n O O24 1.0000 0.3831 0.3104 0.7062 1.0000\n O O25 1.0000 0.4815 0.3877 0.3140 1.0000\n O O26 1.0000 0.8522 0.3164 0.3507 1.0000\n O O27 1.0000 0.1373 0.1544 0.6216 1.0000\n O O28 1.0000 0.3389 0.6105 0.4213 1.0000\n Ho Ho1 1.0000 0.3930 0.3182 0.6666 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 6 and 13 that are 4.4300 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMn2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2O4\n_chemical_formula_sum 'Ca2 Mn4 O8'\n_cell_volume 177.8527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.5000 0.5000 1\n Ca Ca1 1 0.5000 0.5000 0.0000 1\n Mn Mn2 1 0.1429 0.8929 0.2500 1\n Mn Mn3 1 0.8571 0.1071 0.7500 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7135 0.2120 0.9985 1\n O O7 1 0.7070 0.2437 0.4633 1\n O O8 1 0.7135 0.7151 0.5015 1\n O O9 1 0.2804 0.2437 0.0367 1\n O O10 1 0.7196 0.7563 0.9633 1\n O O11 1 0.2930 0.7563 0.5367 1\n O O12 1 0.2865 0.2849 0.4985 1\n O O13 1 0.2865 0.7880 0.0015 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Mn4O8Y\n_chemical_formula_sum \"Ca2 Mn4 O8 Y1\"\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn1 1.0000 0.1429 0.8929 0.2500 1.0000\n Mn Mn2 1.0000 0.8571 0.1071 0.7500 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7135 0.2120 0.9985 1.0000\n O O2 1.0000 0.7070 0.2437 0.4633 1.0000\n O O3 1.0000 0.7135 0.7151 0.5015 1.0000\n O O4 1.0000 0.2804 0.2437 0.0367 1.0000\n O O5 1.0000 0.7196 0.7563 0.9633 1.0000\n O O6 1.0000 0.2930 0.7563 0.5367 1.0000\n O O7 1.0000 0.2865 0.2849 0.4985 1.0000\n O O8 1.0000 0.2865 0.7880 0.0015 1.0000\n Y Y1 1.0000 0.4829 0.5230 0.4601 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 13 and 8 that are 1.8000 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca(WO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(WO2)2\n_chemical_formula_sum 'Ca4 W8 O16'\n_cell_volume 417.0501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3535 0.0000 0.5000 1\n Ca Ca1 1 0.6465 0.5000 0.0000 1\n Ca Ca2 1 0.0336 0.0000 0.0000 1\n Ca Ca3 1 0.9664 0.5000 0.5000 1\n W W4 1 0.0122 0.5000 0.2337 1\n W W5 1 0.0122 0.5000 0.7663 1\n W W6 1 0.9878 0.0000 0.2663 1\n W W7 1 0.9878 0.0000 0.7337 1\n W W8 1 0.5000 0.2500 0.2500 1\n W W9 1 0.5000 0.7500 0.7500 1\n W W10 1 0.5000 0.7500 0.2500 1\n W W11 1 0.5000 0.2500 0.7500 1\n O O12 1 0.3561 0.5000 0.1465 1\n O O13 1 0.3561 0.5000 0.8535 1\n O O14 1 0.6439 0.0000 0.3535 1\n O O15 1 0.6439 0.0000 0.6465 1\n O O16 1 0.6920 0.5000 0.3388 1\n O O17 1 0.6920 0.5000 0.6612 1\n O O18 1 0.3080 0.0000 0.1612 1\n O O19 1 0.3080 0.0000 0.8388 1\n O O20 1 0.1647 0.2568 0.3535 1\n O O21 1 0.1647 0.7432 0.6465 1\n O O22 1 0.8353 0.7568 0.1465 1\n O O23 1 0.8353 0.2432 0.8535 1\n O O24 1 0.8353 0.2432 0.1465 1\n O O25 1 0.8353 0.7568 0.8535 1\n O O26 1 0.1647 0.7432 0.3535 1\n O O27 1 0.1647 0.2568 0.6465 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4W8O16Ta\n_chemical_formula_sum \"Ca4 W8 O16 Ta1\"\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3535 0.0000 0.5000 1.0000\n Ca Ca2 1.0000 0.6465 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.0336 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.9664 0.5000 0.5000 1.0000\n W W1 1.0000 0.0122 0.5000 0.2337 1.0000\n W W2 1.0000 0.0122 0.5000 0.7663 1.0000\n W W3 1.0000 0.9878 0.0000 0.2663 1.0000\n W W4 1.0000 0.9878 0.0000 0.7337 1.0000\n W W5 1.0000 0.5000 0.2500 0.2500 1.0000\n W W6 1.0000 0.5000 0.7500 0.7500 1.0000\n W W7 1.0000 0.5000 0.7500 0.2500 1.0000\n W W8 1.0000 0.5000 0.2500 0.7500 1.0000\n O O1 1.0000 0.3561 0.5000 0.1465 1.0000\n O O2 1.0000 0.3561 0.5000 0.8535 1.0000\n O O3 1.0000 0.6439 0.0000 0.3535 1.0000\n O O4 1.0000 0.6439 0.0000 0.6465 1.0000\n O O5 1.0000 0.6920 0.5000 0.3388 1.0000\n O O6 1.0000 0.6920 0.5000 0.6612 1.0000\n O O7 1.0000 0.3080 0.0000 0.1612 1.0000\n O O8 1.0000 0.3080 0.0000 0.8388 1.0000\n O O9 1.0000 0.1647 0.2568 0.3535 1.0000\n O O10 1.0000 0.1647 0.7432 0.6465 1.0000\n O O11 1.0000 0.8353 0.7568 0.1465 1.0000\n O O12 1.0000 0.8353 0.2432 0.8535 1.0000\n O O13 1.0000 0.8353 0.2432 0.1465 1.0000\n O O14 1.0000 0.8353 0.7568 0.8535 1.0000\n O O15 1.0000 0.1647 0.7432 0.3535 1.0000\n O O16 1.0000 0.1647 0.2568 0.6465 1.0000\n Ta Ta1 1.0000 0.3932 0.4355 0.6978 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 2 and 19 that are 3.5700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_YCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo(WO4)2\n_chemical_formula_sum 'Y2 Co2 W4 O16'\n_cell_volume 304.2311\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3288 0.0000 0.0000 1\n Y Y1 1 0.6522 0.5000 0.5000 1\n Co Co2 1 0.6741 0.5000 0.0000 1\n Co Co3 1 0.2697 0.0000 0.5000 1\n W W4 1 0.8391 0.0015 0.2423 1\n W W5 1 0.8391 0.9985 0.7577 1\n W W6 1 0.1697 0.5042 0.2520 1\n W W7 1 0.1697 0.4958 0.7480 1\n O O8 1 0.6508 0.8433 0.8894 1\n O O9 1 0.6508 0.1567 0.1106 1\n O O10 1 0.3590 0.6734 0.6090 1\n O O11 1 0.3590 0.3266 0.3910 1\n O O12 1 0.0873 0.8040 0.3612 1\n O O13 1 0.0873 0.1960 0.6388 1\n O O14 1 0.9094 0.7000 0.1385 1\n O O15 1 0.9094 0.3000 0.8615 1\n O O16 1 0.3904 0.3771 0.8726 1\n O O17 1 0.3904 0.6229 0.1274 1\n O O18 1 0.6252 0.1410 0.6410 1\n O O19 1 0.6252 0.8590 0.3590 1\n O O20 1 0.1198 0.8266 0.8469 1\n O O21 1 0.8876 0.6921 0.6540 1\n O O22 1 0.1198 0.1734 0.1531 1\n O O23 1 0.8876 0.3079 0.3460 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Co2W4O16Hf\n_chemical_formula_sum \"Y2 Co2 W4 O16 Hf1\"\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3288 0.0000 0.0000 1.0000\n Y Y2 1.0000 0.6522 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.6741 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.2697 0.0000 0.5000 1.0000\n W W1 1.0000 0.8391 0.0015 0.2423 1.0000\n W W2 1.0000 0.8391 0.9985 0.7577 1.0000\n W W3 1.0000 0.1697 0.5042 0.2520 1.0000\n W W4 1.0000 0.1697 0.4958 0.7480 1.0000\n O O1 1.0000 0.6508 0.8433 0.8894 1.0000\n O O2 1.0000 0.6508 0.1567 0.1106 1.0000\n O O3 1.0000 0.3590 0.6734 0.6090 1.0000\n O O4 1.0000 0.3590 0.3266 0.3910 1.0000\n O O5 1.0000 0.0873 0.8040 0.3612 1.0000\n O O6 1.0000 0.0873 0.1960 0.6388 1.0000\n O O7 1.0000 0.9094 0.7000 0.1385 1.0000\n O O8 1.0000 0.9094 0.3000 0.8615 1.0000\n O O9 1.0000 0.3904 0.3771 0.8726 1.0000\n O O10 1.0000 0.3904 0.6229 0.1274 1.0000\n O O11 1.0000 0.6252 0.1410 0.6410 1.0000\n O O12 1.0000 0.6252 0.8590 0.3590 1.0000\n O O13 1.0000 0.1198 0.8266 0.8469 1.0000\n O O14 1.0000 0.8876 0.6921 0.6540 1.0000\n O O15 1.0000 0.1198 0.1734 0.1531 1.0000\n O O16 1.0000 0.8876 0.3079 0.3460 1.0000\n Hf Hf1 1.0000 0.6319 0.8099 0.3099 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 11 and 39 that are 0.7700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_BiTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeO5\n_chemical_formula_sum 'Bi8 Te8 O40'\n_cell_volume 1181.3163\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.9287 0.8257 0.2115 1\n Bi Bi1 1 0.0713 0.1743 0.7885 1\n Bi Bi2 1 0.5713 0.3257 0.7885 1\n Bi Bi3 1 0.0713 0.6743 0.7115 1\n Bi Bi4 1 0.4287 0.1743 0.2885 1\n Bi Bi5 1 0.4287 0.6743 0.2115 1\n Bi Bi6 1 0.5713 0.8257 0.7115 1\n Bi Bi7 1 0.9287 0.3257 0.2885 1\n Te Te8 1 0.9738 0.3911 0.6070 1\n Te Te9 1 0.5262 0.8911 0.3930 1\n Te Te10 1 0.0262 0.6089 0.3930 1\n Te Te11 1 0.4738 0.1089 0.6070 1\n Te Te12 1 0.0262 0.1089 0.1070 1\n Te Te13 1 0.9738 0.8911 0.8930 1\n Te Te14 1 0.5262 0.3911 0.1070 1\n Te Te15 1 0.4738 0.6089 0.8930 1\n O O16 1 0.8834 0.3007 0.7022 1\n O O17 1 0.2712 0.0374 0.0742 1\n O O18 1 0.2288 0.5374 0.9258 1\n O O19 1 0.2252 0.7900 0.1520 1\n O O20 1 0.2748 0.2900 0.8480 1\n O O21 1 0.8834 0.8007 0.7978 1\n O O22 1 0.2748 0.7900 0.6520 1\n O O23 1 0.6166 0.8007 0.2978 1\n O O24 1 0.2712 0.5374 0.4258 1\n O O25 1 0.1166 0.6993 0.2978 1\n O O26 1 0.6166 0.3007 0.2022 1\n O O27 1 0.6603 0.1937 0.5471 1\n O O28 1 0.7712 0.9626 0.4258 1\n O O29 1 0.7748 0.7100 0.6520 1\n O O30 1 0.1513 0.9995 0.8350 1\n O O31 1 0.7712 0.4626 0.0742 1\n O O32 1 0.1166 0.1993 0.2022 1\n O O33 1 0.7252 0.2100 0.3480 1\n O O34 1 0.1603 0.8063 0.9529 1\n O O35 1 0.2288 0.0374 0.5742 1\n O O36 1 0.3397 0.8063 0.4529 1\n O O37 1 0.8487 0.0005 0.1650 1\n O O38 1 0.7748 0.2100 0.8480 1\n O O39 1 0.6513 0.0005 0.6650 1\n O O40 1 0.3397 0.3063 0.0471 1\n O O41 1 0.1603 0.3063 0.5471 1\n O O42 1 0.7288 0.4626 0.5742 1\n O O43 1 0.7288 0.9626 0.9258 1\n O O44 1 0.6513 0.5005 0.8350 1\n O O45 1 0.8397 0.6937 0.4529 1\n O O46 1 0.8397 0.1937 0.0471 1\n O O47 1 0.6603 0.6937 0.9529 1\n O O48 1 0.8487 0.5005 0.3350 1\n O O49 1 0.7252 0.7100 0.1520 1\n O O50 1 0.2252 0.2900 0.3480 1\n O O51 1 0.1513 0.4995 0.6650 1\n O O52 1 0.3487 0.4995 0.1650 1\n O O53 1 0.3834 0.1993 0.7022 1\n O O54 1 0.3487 0.9995 0.3350 1\n O O55 1 0.3834 0.6993 0.7978 1\n", + "output": "data_image0\n_chemical_formula_structural Bi8Te8O40Mg\n_chemical_formula_sum \"Bi8 Te8 O40 Mg1\"\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.9287 0.8257 0.2115 1.0000\n Bi Bi2 1.0000 0.0713 0.1743 0.7885 1.0000\n Bi Bi3 1.0000 0.5713 0.3257 0.7885 1.0000\n Bi Bi4 1.0000 0.0713 0.6743 0.7115 1.0000\n Bi Bi5 1.0000 0.4287 0.1743 0.2885 1.0000\n Bi Bi6 1.0000 0.4287 0.6743 0.2115 1.0000\n Bi Bi7 1.0000 0.5713 0.8257 0.7115 1.0000\n Bi Bi8 1.0000 0.9287 0.3257 0.2885 1.0000\n Te Te1 1.0000 0.9738 0.3911 0.6070 1.0000\n Te Te2 1.0000 0.5262 0.8911 0.3930 1.0000\n Te Te3 1.0000 0.0262 0.6089 0.3930 1.0000\n Te Te4 1.0000 0.4738 0.1089 0.6070 1.0000\n Te Te5 1.0000 0.0262 0.1089 0.1070 1.0000\n Te Te6 1.0000 0.9738 0.8911 0.8930 1.0000\n Te Te7 1.0000 0.5262 0.3911 0.1070 1.0000\n Te Te8 1.0000 0.4738 0.6089 0.8930 1.0000\n O O1 1.0000 0.8834 0.3007 0.7022 1.0000\n O O2 1.0000 0.2712 0.0374 0.0742 1.0000\n O O3 1.0000 0.2288 0.5374 0.9258 1.0000\n O O4 1.0000 0.2252 0.7900 0.1520 1.0000\n O O5 1.0000 0.2748 0.2900 0.8480 1.0000\n O O6 1.0000 0.8834 0.8007 0.7978 1.0000\n O O7 1.0000 0.2748 0.7900 0.6520 1.0000\n O O8 1.0000 0.6166 0.8007 0.2978 1.0000\n O O9 1.0000 0.2712 0.5374 0.4258 1.0000\n O O10 1.0000 0.1166 0.6993 0.2978 1.0000\n O O11 1.0000 0.6166 0.3007 0.2022 1.0000\n O O12 1.0000 0.6603 0.1937 0.5471 1.0000\n O O13 1.0000 0.7712 0.9626 0.4258 1.0000\n O O14 1.0000 0.7748 0.7100 0.6520 1.0000\n O O15 1.0000 0.1513 0.9995 0.8350 1.0000\n O O16 1.0000 0.7712 0.4626 0.0742 1.0000\n O O17 1.0000 0.1166 0.1993 0.2022 1.0000\n O O18 1.0000 0.7252 0.2100 0.3480 1.0000\n O O19 1.0000 0.1603 0.8063 0.9529 1.0000\n O O20 1.0000 0.2288 0.0374 0.5742 1.0000\n O O21 1.0000 0.3397 0.8063 0.4529 1.0000\n O O22 1.0000 0.8487 0.0005 0.1650 1.0000\n O O23 1.0000 0.7748 0.2100 0.8480 1.0000\n O O24 1.0000 0.6513 0.0005 0.6650 1.0000\n O O25 1.0000 0.3397 0.3063 0.0471 1.0000\n O O26 1.0000 0.1603 0.3063 0.5471 1.0000\n O O27 1.0000 0.7288 0.4626 0.5742 1.0000\n O O28 1.0000 0.7288 0.9626 0.9258 1.0000\n O O29 1.0000 0.6513 0.5005 0.8350 1.0000\n O O30 1.0000 0.8397 0.6937 0.4529 1.0000\n O O31 1.0000 0.8397 0.1937 0.0471 1.0000\n O O32 1.0000 0.6603 0.6937 0.9529 1.0000\n O O33 1.0000 0.8487 0.5005 0.3350 1.0000\n O O34 1.0000 0.7252 0.7100 0.1520 1.0000\n O O35 1.0000 0.2252 0.2900 0.3480 1.0000\n O O36 1.0000 0.1513 0.4995 0.6650 1.0000\n O O37 1.0000 0.3487 0.4995 0.1650 1.0000\n O O38 1.0000 0.3834 0.1993 0.7022 1.0000\n O O39 1.0000 0.3487 0.9995 0.3350 1.0000\n O O40 1.0000 0.3834 0.6993 0.7978 1.0000\n Mg Mg1 1.0000 0.5446 0.0658 0.6301 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 8 and 44 that are 3.6000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CaBi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi2O5\n_chemical_formula_sum 'Ca8 Bi16 O40'\n_cell_volume 1009.5101\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5362 0.3654 0.4263 1\n Ca Ca1 1 0.0362 0.1346 0.4263 1\n Ca Ca2 1 0.0362 0.6346 0.0737 1\n Ca Ca3 1 0.9638 0.3654 0.9263 1\n Ca Ca4 1 0.4638 0.1346 0.9263 1\n Ca Ca5 1 0.9638 0.8654 0.5737 1\n Ca Ca6 1 0.4638 0.6346 0.5737 1\n Ca Ca7 1 0.5362 0.8654 0.0737 1\n Bi Bi8 1 0.0360 0.3812 0.5742 1\n Bi Bi9 1 0.4640 0.8812 0.4258 1\n Bi Bi10 1 0.9640 0.6188 0.4258 1\n Bi Bi11 1 0.5360 0.1188 0.5742 1\n Bi Bi12 1 0.9640 0.1188 0.0742 1\n Bi Bi13 1 0.0360 0.8812 0.9258 1\n Bi Bi14 1 0.4640 0.3812 0.0742 1\n Bi Bi15 1 0.5360 0.6188 0.9258 1\n Bi Bi16 1 0.9703 0.8512 0.2414 1\n Bi Bi17 1 0.0297 0.1488 0.7586 1\n Bi Bi18 1 0.5297 0.3512 0.7586 1\n Bi Bi19 1 0.0297 0.6488 0.7414 1\n Bi Bi20 1 0.4703 0.1488 0.2586 1\n Bi Bi21 1 0.4703 0.6488 0.2414 1\n Bi Bi22 1 0.5297 0.8512 0.7414 1\n Bi Bi23 1 0.9703 0.3512 0.2586 1\n O O24 1 0.8836 0.3095 0.6834 1\n O O25 1 0.2250 0.9951 0.0281 1\n O O26 1 0.2750 0.4951 0.9719 1\n O O27 1 0.2628 0.7733 0.1645 1\n O O28 1 0.2372 0.2733 0.8355 1\n O O29 1 0.8836 0.8095 0.8166 1\n O O30 1 0.2372 0.7733 0.6645 1\n O O31 1 0.6164 0.8095 0.3166 1\n O O32 1 0.2250 0.4951 0.4719 1\n O O33 1 0.1164 0.6905 0.3166 1\n O O34 1 0.6164 0.3095 0.1834 1\n O O35 1 0.7869 0.2451 0.5182 1\n O O36 1 0.7250 0.0049 0.4719 1\n O O37 1 0.7372 0.7267 0.6645 1\n O O38 1 0.2393 0.9949 0.8510 1\n O O39 1 0.7250 0.5049 0.0281 1\n O O40 1 0.1164 0.1905 0.1834 1\n O O41 1 0.7628 0.2267 0.3355 1\n O O42 1 0.2869 0.7549 0.9818 1\n O O43 1 0.2750 0.9951 0.5281 1\n O O44 1 0.2131 0.7549 0.4818 1\n O O45 1 0.7607 0.0051 0.1490 1\n O O46 1 0.7372 0.2267 0.8355 1\n O O47 1 0.7393 0.0051 0.6490 1\n O O48 1 0.2131 0.2549 0.0182 1\n O O49 1 0.2869 0.2549 0.5182 1\n O O50 1 0.7750 0.5049 0.5281 1\n O O51 1 0.7750 0.0049 0.9719 1\n O O52 1 0.7393 0.5051 0.8510 1\n O O53 1 0.7131 0.7451 0.4818 1\n O O54 1 0.7131 0.2451 0.0182 1\n O O55 1 0.7869 0.7451 0.9818 1\n O O56 1 0.7607 0.5051 0.3510 1\n O O57 1 0.7628 0.7267 0.1645 1\n O O58 1 0.2628 0.2733 0.3355 1\n O O59 1 0.2393 0.4949 0.6490 1\n O O60 1 0.2607 0.4949 0.1490 1\n O O61 1 0.3836 0.1905 0.6834 1\n O O62 1 0.2607 0.9949 0.3510 1\n O O63 1 0.3836 0.6905 0.8166 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Bi16O40No\n_chemical_formula_sum \"Ca8 Bi16 O40 No1\"\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5362 0.3654 0.4263 1.0000\n Ca Ca2 1.0000 0.0362 0.1346 0.4263 1.0000\n Ca Ca3 1.0000 0.0362 0.6346 0.0737 1.0000\n Ca Ca4 1.0000 0.9638 0.3654 0.9263 1.0000\n Ca Ca5 1.0000 0.4638 0.1346 0.9263 1.0000\n Ca Ca6 1.0000 0.9638 0.8654 0.5737 1.0000\n Ca Ca7 1.0000 0.4638 0.6346 0.5737 1.0000\n Ca Ca8 1.0000 0.5362 0.8654 0.0737 1.0000\n Bi Bi1 1.0000 0.0360 0.3812 0.5742 1.0000\n Bi Bi2 1.0000 0.4640 0.8812 0.4258 1.0000\n Bi Bi3 1.0000 0.9640 0.6188 0.4258 1.0000\n Bi Bi4 1.0000 0.5360 0.1188 0.5742 1.0000\n Bi Bi5 1.0000 0.9640 0.1188 0.0742 1.0000\n Bi Bi6 1.0000 0.0360 0.8812 0.9258 1.0000\n Bi Bi7 1.0000 0.4640 0.3812 0.0742 1.0000\n Bi Bi8 1.0000 0.5360 0.6188 0.9258 1.0000\n Bi Bi9 1.0000 0.9703 0.8512 0.2414 1.0000\n Bi Bi10 1.0000 0.0297 0.1488 0.7586 1.0000\n Bi Bi11 1.0000 0.5297 0.3512 0.7586 1.0000\n Bi Bi12 1.0000 0.0297 0.6488 0.7414 1.0000\n Bi Bi13 1.0000 0.4703 0.1488 0.2586 1.0000\n Bi Bi14 1.0000 0.4703 0.6488 0.2414 1.0000\n Bi Bi15 1.0000 0.5297 0.8512 0.7414 1.0000\n Bi Bi16 1.0000 0.9703 0.3512 0.2586 1.0000\n O O1 1.0000 0.8836 0.3095 0.6834 1.0000\n O O2 1.0000 0.2250 0.9951 0.0281 1.0000\n O O3 1.0000 0.2750 0.4951 0.9719 1.0000\n O O4 1.0000 0.2628 0.7733 0.1645 1.0000\n O O5 1.0000 0.2372 0.2733 0.8355 1.0000\n O O6 1.0000 0.8836 0.8095 0.8166 1.0000\n O O7 1.0000 0.2372 0.7733 0.6645 1.0000\n O O8 1.0000 0.6164 0.8095 0.3166 1.0000\n O O9 1.0000 0.2250 0.4951 0.4719 1.0000\n O O10 1.0000 0.1164 0.6905 0.3166 1.0000\n O O11 1.0000 0.6164 0.3095 0.1834 1.0000\n O O12 1.0000 0.7869 0.2451 0.5182 1.0000\n O O13 1.0000 0.7250 0.0049 0.4719 1.0000\n O O14 1.0000 0.7372 0.7267 0.6645 1.0000\n O O15 1.0000 0.2393 0.9949 0.8510 1.0000\n O O16 1.0000 0.7250 0.5049 0.0281 1.0000\n O O17 1.0000 0.1164 0.1905 0.1834 1.0000\n O O18 1.0000 0.7628 0.2267 0.3355 1.0000\n O O19 1.0000 0.2869 0.7549 0.9818 1.0000\n O O20 1.0000 0.2750 0.9951 0.5281 1.0000\n O O21 1.0000 0.2131 0.7549 0.4818 1.0000\n O O22 1.0000 0.7607 0.0051 0.1490 1.0000\n O O23 1.0000 0.7372 0.2267 0.8355 1.0000\n O O24 1.0000 0.7393 0.0051 0.6490 1.0000\n O O25 1.0000 0.2131 0.2549 0.0182 1.0000\n O O26 1.0000 0.2869 0.2549 0.5182 1.0000\n O O27 1.0000 0.7750 0.5049 0.5281 1.0000\n O O28 1.0000 0.7750 0.0049 0.9719 1.0000\n O O29 1.0000 0.7393 0.5051 0.8510 1.0000\n O O30 1.0000 0.7131 0.7451 0.4818 1.0000\n O O31 1.0000 0.7131 0.2451 0.0182 1.0000\n O O32 1.0000 0.7869 0.7451 0.9818 1.0000\n O O33 1.0000 0.7607 0.5051 0.3510 1.0000\n O O34 1.0000 0.7628 0.7267 0.1645 1.0000\n O O35 1.0000 0.2628 0.2733 0.3355 1.0000\n O O36 1.0000 0.2393 0.4949 0.6490 1.0000\n O O37 1.0000 0.2607 0.4949 0.1490 1.0000\n O O38 1.0000 0.3836 0.1905 0.6834 1.0000\n O O39 1.0000 0.2607 0.9949 0.3510 1.0000\n O O40 1.0000 0.3836 0.6905 0.8166 1.0000\n No No1 1.0000 0.1794 0.6838 0.4994 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 21 and 0 that are 4.0700 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W6 O16'\n_cell_volume 286.1958\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.6553 0.5000 0.7500 1\n W W1 1 0.3447 0.5000 0.2500 1\n W W2 1 0.8306 0.7596 0.0060 1\n W W3 1 0.8306 0.2404 0.4940 1\n W W4 1 0.1694 0.2404 0.9940 1\n W W5 1 0.1694 0.7596 0.5060 1\n O O6 1 0.6556 0.9543 0.6316 1\n O O7 1 0.6556 0.0457 0.8684 1\n O O8 1 0.3444 0.0457 0.3684 1\n O O9 1 0.3444 0.9543 0.1316 1\n O O10 1 0.1097 0.4770 0.1051 1\n O O11 1 0.1097 0.5230 0.3949 1\n O O12 1 0.8903 0.5230 0.8949 1\n O O13 1 0.8903 0.4770 0.6051 1\n O O14 1 0.3975 0.5163 0.6180 1\n O O15 1 0.3975 0.4837 0.8820 1\n O O16 1 0.6025 0.4837 0.3820 1\n O O17 1 0.6025 0.5163 0.1180 1\n O O18 1 0.1063 0.9579 0.6088 1\n O O19 1 0.8937 0.0421 0.3912 1\n O O20 1 0.1063 0.0421 0.8912 1\n O O21 1 0.8937 0.9579 0.1088 1\n", + "output": "data_image0\n_chemical_formula_structural W6O16At\n_chemical_formula_sum \"W6 O16 At1\"\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.6553 0.5000 0.7500 1.0000\n W W2 1.0000 0.3447 0.5000 0.2500 1.0000\n W W3 1.0000 0.8306 0.7596 0.0060 1.0000\n W W4 1.0000 0.8306 0.2404 0.4940 1.0000\n W W5 1.0000 0.1694 0.2404 0.9940 1.0000\n W W6 1.0000 0.1694 0.7596 0.5060 1.0000\n O O1 1.0000 0.6556 0.9543 0.6316 1.0000\n O O2 1.0000 0.6556 0.0457 0.8684 1.0000\n O O3 1.0000 0.3444 0.0457 0.3684 1.0000\n O O4 1.0000 0.3444 0.9543 0.1316 1.0000\n O O5 1.0000 0.1097 0.4770 0.1051 1.0000\n O O6 1.0000 0.1097 0.5230 0.3949 1.0000\n O O7 1.0000 0.8903 0.5230 0.8949 1.0000\n O O8 1.0000 0.8903 0.4770 0.6051 1.0000\n O O9 1.0000 0.3975 0.5163 0.6180 1.0000\n O O10 1.0000 0.3975 0.4837 0.8820 1.0000\n O O11 1.0000 0.6025 0.4837 0.3820 1.0000\n O O12 1.0000 0.6025 0.5163 0.1180 1.0000\n O O13 1.0000 0.1063 0.9579 0.6088 1.0000\n O O14 1.0000 0.8937 0.0421 0.3912 1.0000\n O O15 1.0000 0.1063 0.0421 0.8912 1.0000\n O O16 1.0000 0.8937 0.9579 0.1088 1.0000\n At At1 1.0000 0.7420 0.6666 0.5167 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 4 and 16 that are 3.8900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Zn3Fe4(SbO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Fe4(SbO4)6\n_chemical_formula_sum 'Zn3 Fe4 Sb6 O24'\n_cell_volume 529.0378\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0000 0.5000 0.5000 1\n Zn Zn1 1 0.2840 0.2875 0.7913 1\n Zn Zn2 1 0.7160 0.7125 0.2087 1\n Fe Fe3 1 0.3784 0.9558 0.6101 1\n Fe Fe4 1 0.6216 0.0442 0.3899 1\n Fe Fe5 1 0.0425 0.2095 0.0132 1\n Fe Fe6 1 0.9575 0.7905 0.9868 1\n Sb Sb7 1 0.7814 0.3469 0.7272 1\n Sb Sb8 1 0.2186 0.6531 0.2728 1\n Sb Sb9 1 0.8930 0.8933 0.6660 1\n Sb Sb10 1 0.3991 0.7255 0.8755 1\n Sb Sb11 1 0.1070 0.1067 0.3340 1\n Sb Sb12 1 0.6009 0.2745 0.1245 1\n O O13 1 0.8529 0.6554 0.5787 1\n O O14 1 0.1471 0.3446 0.4213 1\n O O15 1 0.2498 0.4982 0.7411 1\n O O16 1 0.7502 0.5018 0.2589 1\n O O17 1 0.7867 0.2947 0.5345 1\n O O18 1 0.2133 0.7053 0.4655 1\n O O19 1 0.6615 0.9686 0.5767 1\n O O20 1 0.3385 0.0314 0.4233 1\n O O21 1 0.6604 0.7576 0.0176 1\n O O22 1 0.3396 0.2424 0.9824 1\n O O23 1 0.4882 0.7801 0.2796 1\n O O24 1 0.5118 0.2199 0.7204 1\n O O25 1 0.1352 0.0321 0.6462 1\n O O26 1 0.0684 0.0531 0.1351 1\n O O27 1 0.9316 0.9469 0.8649 1\n O O28 1 0.5527 0.1273 0.2332 1\n O O29 1 0.4473 0.8727 0.7668 1\n O O30 1 0.2001 0.4244 0.1721 1\n O O31 1 0.7999 0.5756 0.8279 1\n O O32 1 0.9943 0.2669 0.8296 1\n O O33 1 0.0057 0.7331 0.1704 1\n O O34 1 0.2336 0.7881 0.9861 1\n O O35 1 0.7664 0.2119 0.0139 1\n O O36 1 0.8648 0.9679 0.3538 1\n", + "output": "data_image0\n_chemical_formula_structural Zn3Fe4Sb6O24Se\n_chemical_formula_sum \"Zn3 Fe4 Sb6 O24 Se1\"\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.2840 0.2875 0.7913 1.0000\n Zn Zn3 1.0000 0.7160 0.7125 0.2087 1.0000\n Fe Fe1 1.0000 0.3784 0.9558 0.6101 1.0000\n Fe Fe2 1.0000 0.6216 0.0442 0.3899 1.0000\n Fe Fe3 1.0000 0.0425 0.2095 0.0132 1.0000\n Fe Fe4 1.0000 0.9575 0.7905 0.9868 1.0000\n Sb Sb1 1.0000 0.7814 0.3469 0.7272 1.0000\n Sb Sb2 1.0000 0.2186 0.6531 0.2728 1.0000\n Sb Sb3 1.0000 0.8930 0.8933 0.6660 1.0000\n Sb Sb4 1.0000 0.3991 0.7255 0.8755 1.0000\n Sb Sb5 1.0000 0.1070 0.1067 0.3340 1.0000\n Sb Sb6 1.0000 0.6009 0.2745 0.1245 1.0000\n O O1 1.0000 0.8529 0.6554 0.5787 1.0000\n O O2 1.0000 0.1471 0.3446 0.4213 1.0000\n O O3 1.0000 0.2498 0.4982 0.7411 1.0000\n O O4 1.0000 0.7502 0.5018 0.2589 1.0000\n O O5 1.0000 0.7867 0.2947 0.5345 1.0000\n O O6 1.0000 0.2133 0.7053 0.4655 1.0000\n O O7 1.0000 0.6615 0.9686 0.5767 1.0000\n O O8 1.0000 0.3385 0.0315 0.4233 1.0000\n O O9 1.0000 0.6604 0.7576 0.0176 1.0000\n O O10 1.0000 0.3396 0.2424 0.9824 1.0000\n O O11 1.0000 0.4882 0.7801 0.2796 1.0000\n O O12 1.0000 0.5118 0.2199 0.7204 1.0000\n O O13 1.0000 0.1352 0.0321 0.6462 1.0000\n O O14 1.0000 0.0684 0.0531 0.1351 1.0000\n O O15 1.0000 0.9316 0.9469 0.8649 1.0000\n O O16 1.0000 0.5527 0.1273 0.2332 1.0000\n O O17 1.0000 0.4473 0.8727 0.7668 1.0000\n O O18 1.0000 0.2001 0.4244 0.1721 1.0000\n O O19 1.0000 0.7999 0.5756 0.8279 1.0000\n O O20 1.0000 0.9943 0.2669 0.8296 1.0000\n O O21 1.0000 0.0057 0.7331 0.1704 1.0000\n O O22 1.0000 0.2336 0.7881 0.9861 1.0000\n O O23 1.0000 0.7664 0.2119 0.0139 1.0000\n O O24 1.0000 0.8648 0.9679 0.3538 1.0000\n Se Se1 1.0000 0.7369 0.4547 0.2724 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 27 and 1 that are 2.0500 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMn2CoO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2CoO7\n_chemical_formula_sum 'Ca8 Mn16 Co8 O56'\n_cell_volume 1073.0042\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0832 0.7373 0.5079 1\n Ca Ca1 1 0.3227 0.9771 0.8739 1\n Ca Ca2 1 0.6773 0.5229 0.3739 1\n Ca Ca3 1 0.6773 0.0229 0.1261 1\n Ca Ca4 1 0.3227 0.4771 0.6261 1\n Ca Ca5 1 0.0832 0.2373 0.9921 1\n Ca Ca6 1 0.9168 0.2627 0.4921 1\n Ca Ca7 1 0.9168 0.7627 0.0079 1\n Mn Mn8 1 0.8343 0.9804 0.8690 1\n Mn Mn9 1 0.4142 0.6852 0.0156 1\n Mn Mn10 1 0.4142 0.1852 0.4844 1\n Mn Mn11 1 0.5858 0.3148 0.9844 1\n Mn Mn12 1 0.5034 0.7972 0.7097 1\n Mn Mn13 1 0.4966 0.7028 0.2097 1\n Mn Mn14 1 0.4966 0.2028 0.2903 1\n Mn Mn15 1 0.5034 0.2972 0.7903 1\n Mn Mn16 1 0.5858 0.8148 0.5156 1\n Mn Mn17 1 0.8719 0.4773 0.1414 1\n Mn Mn18 1 0.1281 0.0227 0.6414 1\n Mn Mn19 1 0.1281 0.5227 0.8586 1\n Mn Mn20 1 0.1657 0.5196 0.3690 1\n Mn Mn21 1 0.8343 0.4804 0.6310 1\n Mn Mn22 1 0.1657 0.0196 0.1310 1\n Mn Mn23 1 0.8719 0.9773 0.3586 1\n Co Co24 1 0.6301 0.0754 0.6746 1\n Co Co25 1 0.3699 0.4246 0.1746 1\n Co Co26 1 0.3699 0.9246 0.3254 1\n Co Co27 1 0.6301 0.5754 0.8254 1\n Co Co28 1 0.9935 0.2528 0.7538 1\n Co Co29 1 0.0065 0.2472 0.2538 1\n Co Co30 1 0.0065 0.7472 0.2462 1\n Co Co31 1 0.9935 0.7528 0.7462 1\n O O32 1 0.7604 0.9577 0.9790 1\n O O33 1 0.2396 0.5423 0.4790 1\n O O34 1 0.2396 0.0423 0.0210 1\n O O35 1 0.7604 0.4577 0.5210 1\n O O36 1 0.9854 0.8716 0.8563 1\n O O37 1 0.0146 0.6284 0.3563 1\n O O38 1 0.0146 0.1284 0.1437 1\n O O39 1 0.9854 0.3716 0.6437 1\n O O40 1 0.9993 0.1169 0.8553 1\n O O41 1 0.0007 0.3831 0.3553 1\n O O42 1 0.0007 0.8831 0.1447 1\n O O43 1 0.9993 0.6169 0.6447 1\n O O44 1 0.6682 0.9495 0.2862 1\n O O45 1 0.3318 0.5505 0.7862 1\n O O46 1 0.3318 0.0505 0.7138 1\n O O47 1 0.6682 0.4495 0.2138 1\n O O48 1 0.9768 0.1330 0.3590 1\n O O49 1 0.0232 0.3670 0.8590 1\n O O50 1 0.0232 0.8670 0.6410 1\n O O51 1 0.9768 0.6330 0.1410 1\n O O52 1 0.0500 0.8833 0.3408 1\n O O53 1 0.3913 0.8275 0.4410 1\n O O54 1 0.9500 0.6167 0.8408 1\n O O55 1 0.0500 0.3833 0.1592 1\n O O56 1 0.7243 0.7099 0.4823 1\n O O57 1 0.2757 0.7901 0.9823 1\n O O58 1 0.2757 0.2901 0.5177 1\n O O59 1 0.7243 0.2099 0.0177 1\n O O60 1 0.7741 0.9542 0.4676 1\n O O61 1 0.2259 0.5458 0.9676 1\n O O62 1 0.2259 0.0458 0.5324 1\n O O63 1 0.7741 0.4542 0.0324 1\n O O64 1 0.4155 0.2077 0.8969 1\n O O65 1 0.5845 0.2923 0.3969 1\n O O66 1 0.5845 0.7923 0.1031 1\n O O67 1 0.4155 0.7077 0.6031 1\n O O68 1 0.7104 0.2160 0.7582 1\n O O69 1 0.2896 0.2840 0.2582 1\n O O70 1 0.2896 0.7840 0.2418 1\n O O71 1 0.7104 0.7160 0.7418 1\n O O72 1 0.6257 0.4509 0.7059 1\n O O73 1 0.3743 0.0491 0.2059 1\n O O74 1 0.3743 0.5491 0.2941 1\n O O75 1 0.6257 0.9509 0.7941 1\n O O76 1 0.2699 0.2948 0.7333 1\n O O77 1 0.7301 0.2052 0.2333 1\n O O78 1 0.7301 0.7052 0.2667 1\n O O79 1 0.2699 0.7948 0.7667 1\n O O80 1 0.6172 0.4107 0.8806 1\n O O81 1 0.3828 0.0893 0.3806 1\n O O82 1 0.3828 0.5893 0.1194 1\n O O83 1 0.6172 0.9107 0.6194 1\n O O84 1 0.3913 0.3275 0.0590 1\n O O85 1 0.6087 0.1725 0.5590 1\n O O86 1 0.6087 0.6725 0.9410 1\n O O87 1 0.9500 0.1167 0.6592 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Mn16Co8O56Tb\n_chemical_formula_sum \"Ca8 Mn16 Co8 O56 Tb1\"\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0832 0.7373 0.5079 1.0000\n Ca Ca2 1.0000 0.3227 0.9771 0.8739 1.0000\n Ca Ca3 1.0000 0.6773 0.5229 0.3739 1.0000\n Ca Ca4 1.0000 0.6773 0.0229 0.1261 1.0000\n Ca Ca5 1.0000 0.3227 0.4771 0.6261 1.0000\n Ca Ca6 1.0000 0.0832 0.2373 0.9921 1.0000\n Ca Ca7 1.0000 0.9168 0.2627 0.4921 1.0000\n Ca Ca8 1.0000 0.9168 0.7627 0.0079 1.0000\n Mn Mn1 1.0000 0.8343 0.9804 0.8690 1.0000\n Mn Mn2 1.0000 0.4142 0.6852 0.0156 1.0000\n Mn Mn3 1.0000 0.4142 0.1852 0.4844 1.0000\n Mn Mn4 1.0000 0.5858 0.3148 0.9844 1.0000\n Mn Mn5 1.0000 0.5034 0.7972 0.7097 1.0000\n Mn Mn6 1.0000 0.4966 0.7028 0.2097 1.0000\n Mn Mn7 1.0000 0.4966 0.2028 0.2903 1.0000\n Mn Mn8 1.0000 0.5034 0.2972 0.7903 1.0000\n Mn Mn9 1.0000 0.5858 0.8148 0.5156 1.0000\n Mn Mn10 1.0000 0.8719 0.4773 0.1414 1.0000\n Mn Mn11 1.0000 0.1281 0.0227 0.6414 1.0000\n Mn Mn12 1.0000 0.1281 0.5227 0.8586 1.0000\n Mn Mn13 1.0000 0.1657 0.5196 0.3690 1.0000\n Mn Mn14 1.0000 0.8343 0.4804 0.6310 1.0000\n Mn Mn15 1.0000 0.1657 0.0196 0.1310 1.0000\n Mn Mn16 1.0000 0.8719 0.9773 0.3586 1.0000\n Co Co1 1.0000 0.6301 0.0754 0.6746 1.0000\n Co Co2 1.0000 0.3699 0.4246 0.1746 1.0000\n Co Co3 1.0000 0.3699 0.9246 0.3254 1.0000\n Co Co4 1.0000 0.6301 0.5754 0.8254 1.0000\n Co Co5 1.0000 0.9935 0.2528 0.7538 1.0000\n Co Co6 1.0000 0.0065 0.2472 0.2538 1.0000\n Co Co7 1.0000 0.0065 0.7472 0.2462 1.0000\n Co Co8 1.0000 0.9935 0.7528 0.7462 1.0000\n O O1 1.0000 0.7604 0.9577 0.9790 1.0000\n O O2 1.0000 0.2396 0.5423 0.4790 1.0000\n O O3 1.0000 0.2396 0.0423 0.0210 1.0000\n O O4 1.0000 0.7604 0.4577 0.5210 1.0000\n O O5 1.0000 0.9854 0.8716 0.8563 1.0000\n O O6 1.0000 0.0146 0.6284 0.3563 1.0000\n O O7 1.0000 0.0146 0.1284 0.1437 1.0000\n O O8 1.0000 0.9854 0.3716 0.6437 1.0000\n O O9 1.0000 0.9993 0.1169 0.8553 1.0000\n O O10 1.0000 0.0007 0.3831 0.3553 1.0000\n O O11 1.0000 0.0007 0.8831 0.1447 1.0000\n O O12 1.0000 0.9993 0.6169 0.6447 1.0000\n O O13 1.0000 0.6682 0.9495 0.2862 1.0000\n O O14 1.0000 0.3318 0.5505 0.7862 1.0000\n O O15 1.0000 0.3318 0.0505 0.7138 1.0000\n O O16 1.0000 0.6682 0.4495 0.2138 1.0000\n O O17 1.0000 0.9768 0.1330 0.3590 1.0000\n O O18 1.0000 0.0232 0.3670 0.8590 1.0000\n O O19 1.0000 0.0232 0.8670 0.6410 1.0000\n O O20 1.0000 0.9768 0.6330 0.1410 1.0000\n O O21 1.0000 0.0500 0.8833 0.3408 1.0000\n O O22 1.0000 0.3913 0.8275 0.4410 1.0000\n O O23 1.0000 0.9500 0.6167 0.8408 1.0000\n O O24 1.0000 0.0500 0.3833 0.1592 1.0000\n O O25 1.0000 0.7243 0.7099 0.4823 1.0000\n O O26 1.0000 0.2757 0.7901 0.9823 1.0000\n O O27 1.0000 0.2757 0.2901 0.5177 1.0000\n O O28 1.0000 0.7243 0.2099 0.0177 1.0000\n O O29 1.0000 0.7741 0.9542 0.4676 1.0000\n O O30 1.0000 0.2259 0.5458 0.9676 1.0000\n O O31 1.0000 0.2259 0.0458 0.5324 1.0000\n O O32 1.0000 0.7741 0.4542 0.0324 1.0000\n O O33 1.0000 0.4155 0.2077 0.8969 1.0000\n O O34 1.0000 0.5845 0.2923 0.3969 1.0000\n O O35 1.0000 0.5845 0.7923 0.1031 1.0000\n O O36 1.0000 0.4155 0.7077 0.6031 1.0000\n O O37 1.0000 0.7104 0.2160 0.7582 1.0000\n O O38 1.0000 0.2896 0.2840 0.2582 1.0000\n O O39 1.0000 0.2896 0.7840 0.2418 1.0000\n O O40 1.0000 0.7104 0.7160 0.7418 1.0000\n O O41 1.0000 0.6257 0.4509 0.7059 1.0000\n O O42 1.0000 0.3743 0.0491 0.2059 1.0000\n O O43 1.0000 0.3743 0.5491 0.2941 1.0000\n O O44 1.0000 0.6257 0.9509 0.7941 1.0000\n O O45 1.0000 0.2699 0.2948 0.7333 1.0000\n O O46 1.0000 0.7301 0.2052 0.2333 1.0000\n O O47 1.0000 0.7301 0.7052 0.2667 1.0000\n O O48 1.0000 0.2699 0.7948 0.7667 1.0000\n O O49 1.0000 0.6172 0.4107 0.8806 1.0000\n O O50 1.0000 0.3828 0.0893 0.3806 1.0000\n O O51 1.0000 0.3828 0.5893 0.1194 1.0000\n O O52 1.0000 0.6172 0.9107 0.6194 1.0000\n O O53 1.0000 0.3913 0.3275 0.0590 1.0000\n O O54 1.0000 0.6087 0.1725 0.5590 1.0000\n O O55 1.0000 0.6087 0.6725 0.9410 1.0000\n O O56 1.0000 0.9500 0.1167 0.6592 1.0000\n Tb Tb1 1.0000 0.5119 0.7298 0.8440 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 12 and 2 that are 3.1600 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Ge2BiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2BiO6\n_chemical_formula_sum 'Ge4 Bi2 O12'\n_cell_volume 278.6515\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.2187 0.3758 0.7497 1\n Ge Ge1 1 0.6242 0.7813 0.7503 1\n Ge Ge2 1 0.7813 0.6242 0.2503 1\n Ge Ge3 1 0.3758 0.2187 0.2497 1\n Bi Bi4 1 0.1235 0.8765 0.7500 1\n Bi Bi5 1 0.8765 0.1235 0.2500 1\n O O6 1 0.3885 0.3327 0.4888 1\n O O7 1 0.6673 0.6115 0.0112 1\n O O8 1 0.6115 0.6673 0.5112 1\n O O9 1 0.3327 0.3885 0.9888 1\n O O10 1 0.5953 0.0930 0.1836 1\n O O11 1 0.9070 0.4047 0.3164 1\n O O12 1 0.4047 0.9070 0.8164 1\n O O13 1 0.0930 0.5953 0.6836 1\n O O14 1 0.0559 0.1775 0.8608 1\n O O15 1 0.8225 0.9441 0.6392 1\n O O16 1 0.9441 0.8225 0.1392 1\n O O17 1 0.1775 0.0559 0.3608 1\n", + "output": "data_image0\n_chemical_formula_structural Ge4Bi2O12Ge\n_chemical_formula_sum \"Ge5 Bi2 O12\"\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0000 0.2187 0.3758 0.7497 1.0000\n Ge Ge2 1.0000 0.6242 0.7813 0.7503 1.0000\n Ge Ge3 1.0000 0.7813 0.6242 0.2503 1.0000\n Ge Ge4 1.0000 0.3758 0.2187 0.2497 1.0000\n Bi Bi1 1.0000 0.1235 0.8765 0.7500 1.0000\n Bi Bi2 1.0000 0.8765 0.1235 0.2500 1.0000\n O O1 1.0000 0.3885 0.3327 0.4888 1.0000\n O O2 1.0000 0.6673 0.6115 0.0112 1.0000\n O O3 1.0000 0.6115 0.6673 0.5112 1.0000\n O O4 1.0000 0.3327 0.3885 0.9888 1.0000\n O O5 1.0000 0.5953 0.0930 0.1836 1.0000\n O O6 1.0000 0.9070 0.4047 0.3164 1.0000\n O O7 1.0000 0.4047 0.9070 0.8164 1.0000\n O O8 1.0000 0.0930 0.5953 0.6836 1.0000\n O O9 1.0000 0.0559 0.1775 0.8608 1.0000\n O O10 1.0000 0.8225 0.9441 0.6392 1.0000\n O O11 1.0000 0.9441 0.8225 0.1392 1.0000\n O O12 1.0000 0.1775 0.0559 0.3608 1.0000\n Ge Ge5 1.0000 0.6707 0.7073 0.4166 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 13 and 22 that are 5.6100 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTiBi(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiBi(PO4)3\n_chemical_formula_sum 'Mg2 Ti2 Bi2 P6 O24'\n_cell_volume 461.6665\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9932 0.9932 0.9932 1\n Mg Mg1 1 0.4932 0.4932 0.4932 1\n Ti Ti2 1 0.1490 0.1490 0.1490 1\n Ti Ti3 1 0.6490 0.6490 0.6490 1\n Bi Bi4 1 0.3322 0.3322 0.3322 1\n Bi Bi5 1 0.8322 0.8322 0.8322 1\n P P6 1 0.0653 0.4289 0.7601 1\n P P7 1 0.4289 0.7601 0.0653 1\n P P8 1 0.7601 0.0653 0.4289 1\n P P9 1 0.2601 0.9289 0.5653 1\n P P10 1 0.5653 0.2601 0.9289 1\n P P11 1 0.9289 0.5653 0.2601 1\n O O12 1 0.0582 0.5633 0.3432 1\n O O13 1 0.3432 0.0582 0.5633 1\n O O14 1 0.0691 0.2353 0.9062 1\n O O15 1 0.5633 0.3432 0.0582 1\n O O16 1 0.0633 0.5582 0.8432 1\n O O17 1 0.2432 0.4175 0.5933 1\n O O18 1 0.2353 0.9062 0.0691 1\n O O19 1 0.4175 0.5933 0.2432 1\n O O20 1 0.2067 0.0068 0.3785 1\n O O21 1 0.5933 0.2432 0.4175 1\n O O22 1 0.0933 0.9175 0.7432 1\n O O23 1 0.3785 0.2067 0.0068 1\n O O24 1 0.5582 0.8432 0.0633 1\n O O25 1 0.9062 0.0691 0.2353 1\n O O26 1 0.4062 0.7353 0.5691 1\n O O27 1 0.8432 0.0633 0.5582 1\n O O28 1 0.5691 0.4062 0.7353 1\n O O29 1 0.7432 0.0933 0.9175 1\n O O30 1 0.7353 0.5691 0.4062 1\n O O31 1 0.0068 0.3785 0.2067 1\n O O32 1 0.5068 0.7067 0.8785 1\n O O33 1 0.9175 0.7432 0.0933 1\n O O34 1 0.7067 0.8785 0.5068 1\n O O35 1 0.8785 0.5068 0.7067 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Ti2Bi2P6O24Pr\n_chemical_formula_sum \"Mg2 Ti2 Bi2 P6 O24 Pr1\"\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9932 0.9932 0.9932 1.0000\n Mg Mg2 1.0000 0.4932 0.4932 0.4932 1.0000\n Ti Ti1 1.0000 0.1490 0.1490 0.1490 1.0000\n Ti Ti2 1.0000 0.6490 0.6490 0.6490 1.0000\n Bi Bi1 1.0000 0.3322 0.3322 0.3322 1.0000\n Bi Bi2 1.0000 0.8322 0.8322 0.8322 1.0000\n P P1 1.0000 0.0653 0.4289 0.7601 1.0000\n P P2 1.0000 0.4289 0.7601 0.0653 1.0000\n P P3 1.0000 0.7601 0.0653 0.4289 1.0000\n P P4 1.0000 0.2601 0.9289 0.5653 1.0000\n P P5 1.0000 0.5653 0.2601 0.9289 1.0000\n P P6 1.0000 0.9289 0.5653 0.2601 1.0000\n O O1 1.0000 0.0582 0.5633 0.3432 1.0000\n O O2 1.0000 0.3432 0.0582 0.5633 1.0000\n O O3 1.0000 0.0691 0.2353 0.9062 1.0000\n O O4 1.0000 0.5633 0.3432 0.0582 1.0000\n O O5 1.0000 0.0633 0.5582 0.8432 1.0000\n O O6 1.0000 0.2432 0.4175 0.5933 1.0000\n O O7 1.0000 0.2353 0.9062 0.0691 1.0000\n O O8 1.0000 0.4175 0.5933 0.2432 1.0000\n O O9 1.0000 0.2067 0.0068 0.3785 1.0000\n O O10 1.0000 0.5933 0.2432 0.4175 1.0000\n O O11 1.0000 0.0933 0.9175 0.7432 1.0000\n O O12 1.0000 0.3785 0.2067 0.0068 1.0000\n O O13 1.0000 0.5582 0.8432 0.0633 1.0000\n O O14 1.0000 0.9062 0.0691 0.2353 1.0000\n O O15 1.0000 0.4062 0.7353 0.5691 1.0000\n O O16 1.0000 0.8432 0.0633 0.5582 1.0000\n O O17 1.0000 0.5691 0.4062 0.7353 1.0000\n O O18 1.0000 0.7432 0.0933 0.9175 1.0000\n O O19 1.0000 0.7353 0.5691 0.4062 1.0000\n O O20 1.0000 0.0068 0.3785 0.2067 1.0000\n O O21 1.0000 0.5068 0.7067 0.8785 1.0000\n O O22 1.0000 0.9175 0.7432 0.0933 1.0000\n O O23 1.0000 0.7067 0.8785 0.5068 1.0000\n O O24 1.0000 0.8785 0.5068 0.7067 1.0000\n Pr Pr1 1.0000 0.1496 0.7240 0.7027 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 29 and 42 that are 0.4300 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_CaBi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi3O7\n_chemical_formula_sum 'Ca4 Bi12 O28'\n_cell_volume 722.1922\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6826 0.7500 0.1441 1\n Ca Ca1 1 0.1826 0.2500 0.3559 1\n Ca Ca2 1 0.3174 0.2500 0.8559 1\n Ca Ca3 1 0.8174 0.7500 0.6441 1\n Bi Bi4 1 0.3577 0.9913 0.6334 1\n Bi Bi5 1 0.8577 0.0087 0.8666 1\n Bi Bi6 1 0.6423 0.4913 0.3666 1\n Bi Bi7 1 0.1423 0.5087 0.1334 1\n Bi Bi8 1 0.3213 0.7500 0.8523 1\n Bi Bi9 1 0.8213 0.2500 0.6477 1\n Bi Bi10 1 0.6787 0.2500 0.1477 1\n Bi Bi11 1 0.1787 0.7500 0.3523 1\n Bi Bi12 1 0.8577 0.4913 0.8666 1\n Bi Bi13 1 0.3577 0.5087 0.6334 1\n Bi Bi14 1 0.1423 0.9913 0.1334 1\n Bi Bi15 1 0.6423 0.0087 0.3666 1\n O O16 1 0.9277 0.1272 0.2235 1\n O O17 1 0.4277 0.8728 0.2765 1\n O O18 1 0.0723 0.6272 0.7765 1\n O O19 1 0.5723 0.3728 0.7235 1\n O O20 1 0.0723 0.8728 0.7765 1\n O O21 1 0.5723 0.1272 0.7235 1\n O O22 1 0.9277 0.3728 0.2235 1\n O O23 1 0.4277 0.6272 0.2765 1\n O O24 1 0.4356 0.1251 0.2171 1\n O O25 1 0.9356 0.8749 0.2829 1\n O O26 1 0.5644 0.6251 0.7829 1\n O O27 1 0.0644 0.3749 0.7171 1\n O O28 1 0.5644 0.8749 0.7829 1\n O O29 1 0.0644 0.1251 0.7171 1\n O O30 1 0.4356 0.3749 0.2171 1\n O O31 1 0.9356 0.6251 0.2829 1\n O O32 1 0.1726 0.7500 0.5340 1\n O O33 1 0.6726 0.2500 0.9660 1\n O O34 1 0.8274 0.2500 0.4660 1\n O O35 1 0.3274 0.7500 0.0340 1\n O O36 1 0.1602 0.4150 0.9620 1\n O O37 1 0.6602 0.5850 0.5380 1\n O O38 1 0.8398 0.9150 0.0380 1\n O O39 1 0.3398 0.0850 0.4620 1\n O O40 1 0.8398 0.5850 0.0380 1\n O O41 1 0.3398 0.4150 0.4620 1\n O O42 1 0.1602 0.0850 0.9620 1\n O O43 1 0.6602 0.9150 0.5380 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Bi12O28Er\n_chemical_formula_sum \"Ca4 Bi12 O28 Er1\"\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6826 0.7500 0.1441 1.0000\n Ca Ca2 1.0000 0.1826 0.2500 0.3559 1.0000\n Ca Ca3 1.0000 0.3174 0.2500 0.8559 1.0000\n Ca Ca4 1.0000 0.8174 0.7500 0.6441 1.0000\n Bi Bi1 1.0000 0.3577 0.9913 0.6334 1.0000\n Bi Bi2 1.0000 0.8577 0.0087 0.8666 1.0000\n Bi Bi3 1.0000 0.6423 0.4913 0.3666 1.0000\n Bi Bi4 1.0000 0.1423 0.5087 0.1334 1.0000\n Bi Bi5 1.0000 0.3213 0.7500 0.8523 1.0000\n Bi Bi6 1.0000 0.8213 0.2500 0.6477 1.0000\n Bi Bi7 1.0000 0.6787 0.2500 0.1477 1.0000\n Bi Bi8 1.0000 0.1787 0.7500 0.3523 1.0000\n Bi Bi9 1.0000 0.8577 0.4913 0.8666 1.0000\n Bi Bi10 1.0000 0.3577 0.5087 0.6334 1.0000\n Bi Bi11 1.0000 0.1423 0.9913 0.1334 1.0000\n Bi Bi12 1.0000 0.6423 0.0087 0.3666 1.0000\n O O1 1.0000 0.9277 0.1272 0.2235 1.0000\n O O2 1.0000 0.4277 0.8728 0.2765 1.0000\n O O3 1.0000 0.0723 0.6272 0.7765 1.0000\n O O4 1.0000 0.5723 0.3728 0.7235 1.0000\n O O5 1.0000 0.0723 0.8728 0.7765 1.0000\n O O6 1.0000 0.5723 0.1272 0.7235 1.0000\n O O7 1.0000 0.9277 0.3728 0.2235 1.0000\n O O8 1.0000 0.4277 0.6272 0.2765 1.0000\n O O9 1.0000 0.4356 0.1251 0.2171 1.0000\n O O10 1.0000 0.9356 0.8749 0.2829 1.0000\n O O11 1.0000 0.5644 0.6251 0.7829 1.0000\n O O12 1.0000 0.0644 0.3749 0.7171 1.0000\n O O13 1.0000 0.5644 0.8749 0.7829 1.0000\n O O14 1.0000 0.0644 0.1251 0.7171 1.0000\n O O15 1.0000 0.4356 0.3749 0.2171 1.0000\n O O16 1.0000 0.9356 0.6251 0.2829 1.0000\n O O17 1.0000 0.1726 0.7500 0.5340 1.0000\n O O18 1.0000 0.6726 0.2500 0.9660 1.0000\n O O19 1.0000 0.8274 0.2500 0.4660 1.0000\n O O20 1.0000 0.3274 0.7500 0.0340 1.0000\n O O21 1.0000 0.1602 0.4150 0.9620 1.0000\n O O22 1.0000 0.6602 0.5850 0.5380 1.0000\n O O23 1.0000 0.8398 0.9150 0.0380 1.0000\n O O24 1.0000 0.3398 0.0850 0.4620 1.0000\n O O25 1.0000 0.8398 0.5850 0.0380 1.0000\n O O26 1.0000 0.3398 0.4150 0.4620 1.0000\n O O27 1.0000 0.1602 0.0850 0.9620 1.0000\n O O28 1.0000 0.6602 0.9150 0.5380 1.0000\n Er Er1 1.0000 0.0788 0.1191 0.7538 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 27 and 23 that are 5.3300 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Y4Cu13Si2(SbO14)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4Cu13Si2(SbO14)2\n_chemical_formula_sum 'Y4 Cu13 Si2 Sb2 O28'\n_cell_volume 606.5290\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0857 0.6528 0.4076 1\n Y Y1 1 0.5096 0.3468 0.4071 1\n Y Y2 1 0.9168 0.3460 0.5923 1\n Y Y3 1 0.4929 0.6529 0.5928 1\n Cu Cu4 1 0.9199 0.6374 0.7441 1\n Cu Cu5 1 0.6586 0.3249 0.1192 1\n Cu Cu6 1 0.3339 0.3623 0.7442 1\n Cu Cu7 1 0.0800 0.3636 0.2553 1\n Cu Cu8 1 0.3402 0.6741 0.8814 1\n Cu Cu9 1 0.3091 0.0006 0.3801 1\n Cu Cu10 1 0.2223 0.6741 0.1190 1\n Cu Cu11 1 0.0021 0.9997 0.0001 1\n Cu Cu12 1 0.4305 0.9993 0.1422 1\n Cu Cu13 1 0.7782 0.3240 0.8806 1\n Cu Cu14 1 0.6631 0.6380 0.2553 1\n Cu Cu15 1 0.5742 0.9980 0.8556 1\n Cu Cu16 1 0.6860 0.0020 0.6188 1\n Si Si17 1 0.2378 0.2903 0.9996 1\n Si Si18 1 0.7631 0.7097 0.9997 1\n Sb Sb19 1 0.8649 1.0000 0.2712 1\n Sb Sb20 1 0.1346 0.9995 0.7283 1\n O O21 1 0.7000 0.4175 0.2486 1\n O O22 1 0.1068 0.3890 0.4214 1\n O O23 1 0.9406 0.3414 0.0002 1\n O O24 1 0.2898 0.1071 0.9992 1\n O O25 1 0.8959 0.6111 0.5796 1\n O O26 1 0.2971 0.5831 0.7516 1\n O O27 1 0.9753 0.1027 0.6116 1\n O O28 1 0.0249 0.8960 0.3873 1\n O O29 1 0.7157 0.8926 0.9987 1\n O O30 1 0.1342 0.8965 0.1478 1\n O O31 1 0.3075 0.3562 0.1083 1\n O O32 1 0.0489 0.5845 0.2491 1\n O O33 1 0.4098 0.8965 0.6116 1\n O O34 1 0.7193 0.1038 0.1481 1\n O O35 1 0.5837 0.6451 0.1084 1\n O O36 1 0.0592 0.6564 0.0003 1\n O O37 1 0.2828 0.8957 0.8505 1\n O O38 1 0.8660 0.1045 0.8501 1\n O O39 1 0.5877 0.1032 0.3877 1\n O O40 1 0.1151 0.1462 0.2768 1\n O O41 1 0.8780 0.8538 0.7277 1\n O O42 1 0.4152 0.3571 0.8913 1\n O O43 1 0.3919 0.1462 0.7235 1\n O O44 1 0.5283 0.3894 0.5786 1\n O O45 1 0.6924 0.6423 0.8916 1\n O O46 1 0.6070 0.8555 0.2744 1\n O O47 1 0.9497 0.4177 0.7518 1\n O O48 1 0.4746 0.6116 0.4215 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Cu13Si2Sb2O28As\n_chemical_formula_sum \"Y4 Cu13 Si2 Sb2 O28 As1\"\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0857 0.6528 0.4076 1.0000\n Y Y2 1.0000 0.5096 0.3468 0.4071 1.0000\n Y Y3 1.0000 0.9168 0.3460 0.5923 1.0000\n Y Y4 1.0000 0.4929 0.6529 0.5928 1.0000\n Cu Cu1 1.0000 0.9199 0.6374 0.7441 1.0000\n Cu Cu2 1.0000 0.6586 0.3249 0.1192 1.0000\n Cu Cu3 1.0000 0.3339 0.3623 0.7442 1.0000\n Cu Cu4 1.0000 0.0800 0.3636 0.2553 1.0000\n Cu Cu5 1.0000 0.3402 0.6741 0.8814 1.0000\n Cu Cu6 1.0000 0.3091 0.0006 0.3801 1.0000\n Cu Cu7 1.0000 0.2223 0.6741 0.1190 1.0000\n Cu Cu8 1.0000 0.0021 0.9997 0.0001 1.0000\n Cu Cu9 1.0000 0.4305 0.9993 0.1422 1.0000\n Cu Cu10 1.0000 0.7782 0.3240 0.8806 1.0000\n Cu Cu11 1.0000 0.6631 0.6380 0.2553 1.0000\n Cu Cu12 1.0000 0.5742 0.9980 0.8556 1.0000\n Cu Cu13 1.0000 0.6860 0.0020 0.6188 1.0000\n Si Si1 1.0000 0.2378 0.2903 0.9996 1.0000\n Si Si2 1.0000 0.7631 0.7097 0.9997 1.0000\n Sb Sb1 1.0000 0.8649 1.0000 0.2712 1.0000\n Sb Sb2 1.0000 0.1346 0.9995 0.7283 1.0000\n O O1 1.0000 0.7000 0.4175 0.2486 1.0000\n O O2 1.0000 0.1068 0.3890 0.4214 1.0000\n O O3 1.0000 0.9406 0.3414 0.0002 1.0000\n O O4 1.0000 0.2898 0.1071 0.9992 1.0000\n O O5 1.0000 0.8959 0.6111 0.5796 1.0000\n O O6 1.0000 0.2971 0.5831 0.7516 1.0000\n O O7 1.0000 0.9753 0.1027 0.6116 1.0000\n O O8 1.0000 0.0249 0.8960 0.3873 1.0000\n O O9 1.0000 0.7157 0.8926 0.9987 1.0000\n O O10 1.0000 0.1342 0.8965 0.1478 1.0000\n O O11 1.0000 0.3075 0.3562 0.1083 1.0000\n O O12 1.0000 0.0489 0.5845 0.2491 1.0000\n O O13 1.0000 0.4098 0.8965 0.6116 1.0000\n O O14 1.0000 0.7193 0.1038 0.1481 1.0000\n O O15 1.0000 0.5837 0.6451 0.1084 1.0000\n O O16 1.0000 0.0592 0.6564 0.0003 1.0000\n O O17 1.0000 0.2828 0.8957 0.8505 1.0000\n O O18 1.0000 0.8660 0.1045 0.8501 1.0000\n O O19 1.0000 0.5877 0.1032 0.3877 1.0000\n O O20 1.0000 0.1151 0.1462 0.2768 1.0000\n O O21 1.0000 0.8780 0.8538 0.7277 1.0000\n O O22 1.0000 0.4152 0.3571 0.8913 1.0000\n O O23 1.0000 0.3919 0.1462 0.7235 1.0000\n O O24 1.0000 0.5283 0.3894 0.5786 1.0000\n O O25 1.0000 0.6924 0.6423 0.8916 1.0000\n O O26 1.0000 0.6070 0.8555 0.2744 1.0000\n O O27 1.0000 0.9497 0.4177 0.7518 1.0000\n O O28 1.0000 0.4746 0.6116 0.4215 1.0000\n As As1 1.0000 0.9521 0.2622 0.2032 1.0000\n" + }, + { + "action_prompt": "Insert Pu between atoms at indices 12 and 2 that are 5.7600 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_MgNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi(PO3)4\n_chemical_formula_sum 'Mg2 Ni2 P8 O24'\n_cell_volume 437.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9527 0.0473 0.7500 1\n Mg Mg1 1 0.0473 0.9527 0.2500 1\n Ni Ni2 1 0.5000 0.0000 0.0000 1\n Ni Ni3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3141 0.2935 0.6974 1\n P P5 1 0.7065 0.6859 0.8026 1\n P P6 1 0.6859 0.7065 0.3026 1\n P P7 1 0.2935 0.3141 0.1974 1\n P P8 1 0.7312 0.2508 0.4791 1\n P P9 1 0.7492 0.2688 0.0209 1\n P P10 1 0.2688 0.7492 0.5209 1\n P P11 1 0.2508 0.7312 0.9791 1\n O O12 1 0.3167 0.5309 0.6514 1\n O O13 1 0.4691 0.6833 0.8486 1\n O O14 1 0.6833 0.4691 0.3486 1\n O O15 1 0.5309 0.3167 0.1514 1\n O O16 1 0.5045 0.2086 0.5691 1\n O O17 1 0.7914 0.4955 0.9309 1\n O O18 1 0.4955 0.7914 0.4309 1\n O O19 1 0.2086 0.5045 0.0691 1\n O O20 1 0.3447 0.1920 0.8491 1\n O O21 1 0.8080 0.6553 0.6509 1\n O O22 1 0.6553 0.8080 0.1509 1\n O O23 1 0.1920 0.3447 0.3491 1\n O O24 1 0.1237 0.2805 0.6752 1\n O O25 1 0.7195 0.8763 0.8248 1\n O O26 1 0.8763 0.7195 0.3248 1\n O O27 1 0.2805 0.1237 0.1752 1\n O O28 1 0.8145 0.2852 0.5835 1\n O O29 1 0.7148 0.1855 0.9165 1\n O O30 1 0.1855 0.7148 0.4165 1\n O O31 1 0.2852 0.8145 0.0835 1\n O O32 1 0.8487 0.0883 0.4053 1\n O O33 1 0.9117 0.1513 0.0947 1\n O O34 1 0.1513 0.9117 0.5947 1\n O O35 1 0.0883 0.8487 0.9053 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Ni2P8O24Pu\n_chemical_formula_sum \"Mg2 Ni2 P8 O24 Pu1\"\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9527 0.0473 0.7500 1.0000\n Mg Mg2 1.0000 0.0473 0.9527 0.2500 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3141 0.2935 0.6974 1.0000\n P P2 1.0000 0.7065 0.6859 0.8026 1.0000\n P P3 1.0000 0.6859 0.7065 0.3026 1.0000\n P P4 1.0000 0.2935 0.3141 0.1974 1.0000\n P P5 1.0000 0.7312 0.2508 0.4791 1.0000\n P P6 1.0000 0.7492 0.2688 0.0209 1.0000\n P P7 1.0000 0.2688 0.7492 0.5209 1.0000\n P P8 1.0000 0.2508 0.7312 0.9791 1.0000\n O O1 1.0000 0.3167 0.5309 0.6514 1.0000\n O O2 1.0000 0.4691 0.6833 0.8486 1.0000\n O O3 1.0000 0.6833 0.4691 0.3486 1.0000\n O O4 1.0000 0.5309 0.3167 0.1514 1.0000\n O O5 1.0000 0.5045 0.2086 0.5691 1.0000\n O O6 1.0000 0.7914 0.4955 0.9309 1.0000\n O O7 1.0000 0.4955 0.7914 0.4309 1.0000\n O O8 1.0000 0.2086 0.5045 0.0691 1.0000\n O O9 1.0000 0.3447 0.1920 0.8491 1.0000\n O O10 1.0000 0.8080 0.6553 0.6509 1.0000\n O O11 1.0000 0.6553 0.8080 0.1509 1.0000\n O O12 1.0000 0.1920 0.3447 0.3491 1.0000\n O O13 1.0000 0.1237 0.2805 0.6752 1.0000\n O O14 1.0000 0.7195 0.8763 0.8248 1.0000\n O O15 1.0000 0.8763 0.7195 0.3248 1.0000\n O O16 1.0000 0.2805 0.1237 0.1752 1.0000\n O O17 1.0000 0.8145 0.2852 0.5835 1.0000\n O O18 1.0000 0.7148 0.1855 0.9165 1.0000\n O O19 1.0000 0.1855 0.7148 0.4165 1.0000\n O O20 1.0000 0.2852 0.8145 0.0835 1.0000\n O O21 1.0000 0.8487 0.0883 0.4053 1.0000\n O O22 1.0000 0.9117 0.1513 0.0947 1.0000\n O O23 1.0000 0.1513 0.9117 0.5947 1.0000\n O O24 1.0000 0.0883 0.8487 0.9053 1.0000\n Pu Pu1 1.0000 0.4441 0.1620 0.1988 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 6 and 0 that are 4.5100 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca4 Cu4 O8'\n_cell_volume 211.7629\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2131 0.9191 0.8211 1\n Ca Ca1 1 0.7869 0.0809 0.1789 1\n Ca Ca2 1 0.3377 0.1881 0.5457 1\n Ca Ca3 1 0.6623 0.8119 0.4543 1\n Cu Cu4 1 0.1135 0.7279 0.1052 1\n Cu Cu5 1 0.5557 0.5515 0.6878 1\n Cu Cu6 1 0.4443 0.4485 0.3122 1\n Cu Cu7 1 0.8865 0.2721 0.8948 1\n O O8 1 0.3390 0.1762 0.9981 1\n O O9 1 0.0167 0.5939 0.2691 1\n O O10 1 0.9833 0.4061 0.7309 1\n O O11 1 0.6610 0.8238 0.0019 1\n O O12 1 0.2357 0.9734 0.3408 1\n O O13 1 0.1174 0.6904 0.6357 1\n O O14 1 0.7643 0.0266 0.6592 1\n O O15 1 0.8826 0.3096 0.3643 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Cu4O8Se\n_chemical_formula_sum \"Ca4 Cu4 O8 Se1\"\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2131 0.9191 0.8211 1.0000\n Ca Ca2 1.0000 0.7869 0.0809 0.1789 1.0000\n Ca Ca3 1.0000 0.3377 0.1881 0.5457 1.0000\n Ca Ca4 1.0000 0.6623 0.8119 0.4543 1.0000\n Cu Cu1 1.0000 0.1135 0.7279 0.1052 1.0000\n Cu Cu2 1.0000 0.5557 0.5515 0.6878 1.0000\n Cu Cu3 1.0000 0.4443 0.4485 0.3122 1.0000\n Cu Cu4 1.0000 0.8865 0.2721 0.8948 1.0000\n O O1 1.0000 0.3390 0.1762 0.9981 1.0000\n O O2 1.0000 0.0167 0.5939 0.2691 1.0000\n O O3 1.0000 0.9833 0.4061 0.7309 1.0000\n O O4 1.0000 0.6610 0.8238 0.0019 1.0000\n O O5 1.0000 0.2357 0.9734 0.3408 1.0000\n O O6 1.0000 0.1174 0.6904 0.6357 1.0000\n O O7 1.0000 0.7643 0.0266 0.6592 1.0000\n O O8 1.0000 0.8826 0.3096 0.3643 1.0000\n Se Se1 1.0000 0.2621 0.8195 0.7134 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 8 and 25 that are 1.3700 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca2Ta2WO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Ta2WO8\n_chemical_formula_sum 'Ca4 Ta4 W2 O16'\n_cell_volume 338.0663\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8781 0.5460 0.5168 1\n Ca Ca1 1 0.4540 0.1219 0.4832 1\n Ca Ca2 1 0.1203 0.4748 0.9881 1\n Ca Ca3 1 0.5252 0.8797 0.0119 1\n Ta Ta4 1 0.0169 0.7590 0.5078 1\n Ta Ta5 1 0.2410 0.9831 0.4922 1\n Ta Ta6 1 0.9755 0.2561 0.0138 1\n Ta Ta7 1 0.7439 0.0245 0.9862 1\n W W8 1 0.6352 0.3648 0.5000 1\n W W9 1 0.3682 0.6318 0.0000 1\n O O10 1 0.0771 0.7722 0.8548 1\n O O11 1 0.2278 0.9229 0.1452 1\n O O12 1 0.9438 0.1874 0.6738 1\n O O13 1 0.8126 0.0562 0.3262 1\n O O14 1 0.3068 0.5827 0.3535 1\n O O15 1 0.4173 0.6932 0.6465 1\n O O16 1 0.6904 0.4254 0.1534 1\n O O17 1 0.5746 0.3096 0.8466 1\n O O18 1 0.8811 0.7665 0.2338 1\n O O19 1 0.2335 0.1189 0.7662 1\n O O20 1 0.4698 0.1531 0.0802 1\n O O21 1 0.8469 0.5302 0.9198 1\n O O22 1 0.5240 0.8459 0.4163 1\n O O23 1 0.1541 0.4760 0.5837 1\n O O24 1 0.7557 0.8777 0.7280 1\n O O25 1 0.1223 0.2443 0.2720 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Ta4W2O16Ag\n_chemical_formula_sum \"Ca4 Ta4 W2 O16 Ag1\"\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8781 0.5460 0.5168 1.0000\n Ca Ca2 1.0000 0.4540 0.1219 0.4832 1.0000\n Ca Ca3 1.0000 0.1203 0.4748 0.9881 1.0000\n Ca Ca4 1.0000 0.5252 0.8797 0.0119 1.0000\n Ta Ta1 1.0000 0.0169 0.7590 0.5078 1.0000\n Ta Ta2 1.0000 0.2410 0.9831 0.4922 1.0000\n Ta Ta3 1.0000 0.9755 0.2561 0.0138 1.0000\n Ta Ta4 1.0000 0.7439 0.0245 0.9862 1.0000\n W W1 1.0000 0.6352 0.3648 0.5000 1.0000\n W W2 1.0000 0.3682 0.6318 0.0000 1.0000\n O O1 1.0000 0.0771 0.7722 0.8548 1.0000\n O O2 1.0000 0.2278 0.9229 0.1452 1.0000\n O O3 1.0000 0.9438 0.1874 0.6738 1.0000\n O O4 1.0000 0.8126 0.0562 0.3262 1.0000\n O O5 1.0000 0.3068 0.5827 0.3535 1.0000\n O O6 1.0000 0.4173 0.6932 0.6465 1.0000\n O O7 1.0000 0.6904 0.4254 0.1534 1.0000\n O O8 1.0000 0.5746 0.3096 0.8466 1.0000\n O O9 1.0000 0.8811 0.7665 0.2338 1.0000\n O O10 1.0000 0.2335 0.1189 0.7662 1.0000\n O O11 1.0000 0.4698 0.1531 0.0802 1.0000\n O O12 1.0000 0.8469 0.5302 0.9198 1.0000\n O O13 1.0000 0.5240 0.8459 0.4163 1.0000\n O O14 1.0000 0.1541 0.4760 0.5837 1.0000\n O O15 1.0000 0.7557 0.8777 0.7280 1.0000\n O O16 1.0000 0.1223 0.2443 0.2720 1.0000\n Ag Ag1 1.0000 0.5250 0.3389 0.4510 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 0 and 1 that are 0.8600 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca(SnO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SnO2)2\n_chemical_formula_sum 'Ca2 Sn4 O8'\n_cell_volume 225.6915\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3591 0.6091 0.7500 1\n Ca Ca1 1 0.6409 0.3909 0.2500 1\n Sn Sn2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.5000 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.7945 0.3012 0.0067 1\n O O7 1 0.2118 0.2488 0.9629 1\n O O8 1 0.7859 0.2488 0.5371 1\n O O9 1 0.2055 0.2122 0.5067 1\n O O10 1 0.2141 0.7512 0.4629 1\n O O11 1 0.7882 0.7512 0.0371 1\n O O12 1 0.7945 0.7878 0.4933 1\n O O13 1 0.2055 0.6988 0.9933 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Sn4O8Ba\n_chemical_formula_sum \"Ca2 Sn4 O8 Ba1\"\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3591 0.6091 0.7500 1.0000\n Ca Ca2 1.0000 0.6409 0.3909 0.2500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sn Sn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7945 0.3012 0.0067 1.0000\n O O2 1.0000 0.2118 0.2488 0.9629 1.0000\n O O3 1.0000 0.7859 0.2488 0.5371 1.0000\n O O4 1.0000 0.2055 0.2122 0.5067 1.0000\n O O5 1.0000 0.2141 0.7512 0.4629 1.0000\n O O6 1.0000 0.7882 0.7512 0.0371 1.0000\n O O7 1.0000 0.7945 0.7878 0.4933 1.0000\n O O8 1.0000 0.2055 0.6988 0.9933 1.0000\n Ba Ba1 1.0000 0.4147 0.5660 0.6513 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 17 and 6 that are 9.9000 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2Mn2GaO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Mn2GaO7\n_chemical_formula_sum 'Sr4 Mn4 Ga2 O14'\n_cell_volume 360.0155\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3305 0.8404 0.4853 1\n Sr Sr1 1 0.6695 0.1548 0.5099 1\n Sr Sr2 1 0.8551 0.3404 0.5099 1\n Sr Sr3 1 0.1449 0.6548 0.4853 1\n Mn Mn4 1 0.5680 0.5701 0.9869 1\n Mn Mn5 1 0.9168 0.9189 0.9869 1\n Mn Mn6 1 0.0832 0.0701 0.0021 1\n Mn Mn7 1 0.4320 0.4189 0.0021 1\n Ga Ga8 1 0.6809 0.7915 0.9724 1\n Ga Ga9 1 0.3191 0.2915 0.1107 1\n O O10 1 0.1725 0.1705 0.4971 1\n O O11 1 0.6416 0.1514 0.2930 1\n O O12 1 0.1734 0.6705 0.9980 1\n O O13 1 0.1410 0.1595 0.9412 1\n O O14 1 0.3341 0.3311 0.4931 1\n O O15 1 0.3380 0.8311 0.9970 1\n O O16 1 0.3584 0.6514 0.5098 1\n O O17 1 0.8266 0.8246 0.4971 1\n O O18 1 0.8275 0.3246 0.9980 1\n O O19 1 0.7183 0.6595 0.0185 1\n O O20 1 0.8590 0.8002 0.0185 1\n O O21 1 0.2817 0.3002 0.9412 1\n O O22 1 0.6659 0.1590 0.9970 1\n O O23 1 0.6620 0.6590 0.4931 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Mn4Ga2O14Al\n_chemical_formula_sum \"Sr4 Mn4 Ga2 O14 Al1\"\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3305 0.8404 0.4853 1.0000\n Sr Sr2 1.0000 0.6695 0.1548 0.5099 1.0000\n Sr Sr3 1.0000 0.8551 0.3404 0.5099 1.0000\n Sr Sr4 1.0000 0.1449 0.6548 0.4853 1.0000\n Mn Mn1 1.0000 0.5680 0.5701 0.9869 1.0000\n Mn Mn2 1.0000 0.9168 0.9189 0.9869 1.0000\n Mn Mn3 1.0000 0.0832 0.0701 0.0021 1.0000\n Mn Mn4 1.0000 0.4320 0.4189 0.0021 1.0000\n Ga Ga1 1.0000 0.6809 0.7915 0.9724 1.0000\n Ga Ga2 1.0000 0.3191 0.2915 0.1107 1.0000\n O O1 1.0000 0.1725 0.1705 0.4971 1.0000\n O O2 1.0000 0.6416 0.1514 0.2930 1.0000\n O O3 1.0000 0.1734 0.6705 0.9980 1.0000\n O O4 1.0000 0.1410 0.1595 0.9412 1.0000\n O O5 1.0000 0.3341 0.3311 0.4931 1.0000\n O O6 1.0000 0.3380 0.8311 0.9970 1.0000\n O O7 1.0000 0.3584 0.6514 0.5098 1.0000\n O O8 1.0000 0.8266 0.8246 0.4971 1.0000\n O O9 1.0000 0.8275 0.3246 0.9980 1.0000\n O O10 1.0000 0.7183 0.6595 0.0185 1.0000\n O O11 1.0000 0.8590 0.8002 0.0185 1.0000\n O O12 1.0000 0.2817 0.3002 0.9412 1.0000\n O O13 1.0000 0.6659 0.1590 0.9970 1.0000\n O O14 1.0000 0.6620 0.6590 0.4931 1.0000\n Al Al1 1.0000 0.2443 0.2336 0.1093 1.0000\n" + }, + { + "action_prompt": "Insert Sr between atoms at indices 5 and 9 that are 3.6200 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Zn2TeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2TeWO6\n_chemical_formula_sum 'Zn2 Te1 W1 O6'\n_cell_volume 195.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4352 0.6398 0.9977 1\n Zn Zn1 1 0.7481 0.4928 0.3209 1\n Te Te2 1 0.4998 0.1011 0.6119 1\n W W3 1 0.0102 0.0107 0.9502 1\n O O4 1 0.7707 0.9399 0.1184 1\n O O5 1 0.1610 0.9645 0.6835 1\n O O6 1 0.2007 0.8282 0.0033 1\n O O7 1 0.2107 0.3555 0.0882 1\n O O8 1 0.5810 0.4613 0.7648 1\n O O9 1 0.7239 0.0297 0.7779 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2TeWO6Sr\n_chemical_formula_sum \"Zn2 Te1 W1 O6 Sr1\"\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4352 0.6398 0.9977 1.0000\n Zn Zn2 1.0000 0.7481 0.4928 0.3209 1.0000\n Te Te1 1.0000 0.4998 0.1011 0.6119 1.0000\n W W1 1.0000 0.0102 0.0107 0.9502 1.0000\n O O1 1.0000 0.7707 0.9399 0.1184 1.0000\n O O2 1.0000 0.1610 0.9645 0.6835 1.0000\n O O3 1.0000 0.2007 0.8282 0.0033 1.0000\n O O4 1.0000 0.2107 0.3555 0.0882 1.0000\n O O5 1.0000 0.5810 0.4613 0.7648 1.0000\n O O6 1.0000 0.7239 0.0297 0.7779 1.0000\n Sr Sr1 1.0000 0.4443 0.4940 0.7310 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 12 and 10 that are 1.2500 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCr2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr2O4\n_chemical_formula_sum 'Mg2 Cr4 O8'\n_cell_volume 139.1100\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6092 0.3908 0.7500 1\n Mg Mg1 1 0.3908 0.6092 0.2500 1\n Cr Cr2 1 0.1332 0.8668 0.0717 1\n Cr Cr3 1 0.8668 0.1332 0.9283 1\n Cr Cr4 1 0.1332 0.8668 0.4283 1\n Cr Cr5 1 0.8668 0.1332 0.5717 1\n O O6 1 0.7703 0.2297 0.3864 1\n O O7 1 0.2297 0.7703 0.6136 1\n O O8 1 0.2297 0.7703 0.8864 1\n O O9 1 0.7703 0.2297 0.1136 1\n O O10 1 0.0367 0.9633 0.2500 1\n O O11 1 0.9633 0.0367 0.7500 1\n O O12 1 0.5000 0.5000 0.0000 1\n O O13 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Cr4O8Co\n_chemical_formula_sum \"Mg2 Cr4 O8 Co1\"\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6092 0.3908 0.7500 1.0000\n Mg Mg2 1.0000 0.3908 0.6092 0.2500 1.0000\n Cr Cr1 1.0000 0.1332 0.8668 0.0717 1.0000\n Cr Cr2 1.0000 0.8668 0.1332 0.9283 1.0000\n Cr Cr3 1.0000 0.1332 0.8668 0.4283 1.0000\n Cr Cr4 1.0000 0.8668 0.1332 0.5717 1.0000\n O O1 1.0000 0.7703 0.2297 0.3864 1.0000\n O O2 1.0000 0.2297 0.7703 0.6136 1.0000\n O O3 1.0000 0.2297 0.7703 0.8864 1.0000\n O O4 1.0000 0.7703 0.2297 0.1136 1.0000\n O O5 1.0000 0.0367 0.9633 0.2500 1.0000\n O O6 1.0000 0.9633 0.0367 0.7500 1.0000\n O O7 1.0000 0.5000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.3868 0.6132 0.0611 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 41 and 23 that are 3.1500 Å from 41 in the cif file.", + "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu8 Mo8 O32'\n_cell_volume 722.1221\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.8398 0.2158 0.8795 1\n Cu Cu1 1 0.9548 0.6272 0.6142 1\n Cu Cu2 1 0.0452 0.3728 0.3858 1\n Cu Cu3 1 0.1602 0.7842 0.1205 1\n Cu Cu4 1 0.6602 0.2158 0.3795 1\n Cu Cu5 1 0.5452 0.6272 0.1142 1\n Cu Cu6 1 0.3398 0.7842 0.6205 1\n Cu Cu7 1 0.4548 0.3728 0.8858 1\n Mo Mo8 1 0.5502 0.8951 0.8572 1\n Mo Mo9 1 0.9498 0.8951 0.3572 1\n Mo Mo10 1 0.9022 0.4041 0.1409 1\n Mo Mo11 1 0.0502 0.1049 0.6428 1\n Mo Mo12 1 0.0978 0.5959 0.8591 1\n Mo Mo13 1 0.4022 0.5959 0.3591 1\n Mo Mo14 1 0.5978 0.4041 0.6409 1\n Mo Mo15 1 0.4498 0.1049 0.1428 1\n O O16 1 0.7546 0.9591 0.3757 1\n O O17 1 0.0018 0.3503 0.5851 1\n O O18 1 0.3782 0.7930 0.4556 1\n O O19 1 0.8782 0.2070 0.0444 1\n O O20 1 0.7454 0.9591 0.8757 1\n O O21 1 0.2454 0.0409 0.6243 1\n O O22 1 0.9260 0.9103 0.5914 1\n O O23 1 0.0879 0.5142 0.1263 1\n O O24 1 0.4121 0.5142 0.6263 1\n O O25 1 0.1264 0.6854 0.7148 1\n O O26 1 0.6264 0.3146 0.7852 1\n O O27 1 0.9121 0.4858 0.8737 1\n O O28 1 0.0740 0.0897 0.4086 1\n O O29 1 0.4850 0.1265 0.2863 1\n O O30 1 0.7387 0.5840 0.6115 1\n O O31 1 0.7613 0.5840 0.1115 1\n O O32 1 0.9850 0.8735 0.2137 1\n O O33 1 0.5879 0.4858 0.3737 1\n O O34 1 0.5150 0.8735 0.7137 1\n O O35 1 0.6218 0.2070 0.5444 1\n O O36 1 0.4982 0.3503 0.0851 1\n O O37 1 0.8736 0.3146 0.2852 1\n O O38 1 0.2546 0.0409 0.1243 1\n O O39 1 0.5740 0.9103 0.0914 1\n O O40 1 0.1218 0.7930 0.9556 1\n O O41 1 0.2387 0.4160 0.8885 1\n O O42 1 0.9982 0.6497 0.4149 1\n O O43 1 0.5018 0.6497 0.9149 1\n O O44 1 0.4260 0.0897 0.9086 1\n O O45 1 0.2613 0.4160 0.3885 1\n O O46 1 0.3736 0.6854 0.2148 1\n O O47 1 0.0150 0.1265 0.7863 1\n", + "output": "data_image0\n_chemical_formula_structural Cu8Mo8O32Tb\n_chemical_formula_sum \"Cu8 Mo8 O32 Tb1\"\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.8398 0.2158 0.8795 1.0000\n Cu Cu2 1.0000 0.9548 0.6272 0.6142 1.0000\n Cu Cu3 1.0000 0.0452 0.3728 0.3858 1.0000\n Cu Cu4 1.0000 0.1602 0.7842 0.1205 1.0000\n Cu Cu5 1.0000 0.6602 0.2158 0.3795 1.0000\n Cu Cu6 1.0000 0.5452 0.6272 0.1142 1.0000\n Cu Cu7 1.0000 0.3398 0.7842 0.6205 1.0000\n Cu Cu8 1.0000 0.4548 0.3728 0.8858 1.0000\n Mo Mo1 1.0000 0.5502 0.8951 0.8572 1.0000\n Mo Mo2 1.0000 0.9498 0.8951 0.3572 1.0000\n Mo Mo3 1.0000 0.9022 0.4041 0.1409 1.0000\n Mo Mo4 1.0000 0.0502 0.1049 0.6428 1.0000\n Mo Mo5 1.0000 0.0978 0.5959 0.8591 1.0000\n Mo Mo6 1.0000 0.4022 0.5959 0.3591 1.0000\n Mo Mo7 1.0000 0.5978 0.4041 0.6409 1.0000\n Mo Mo8 1.0000 0.4498 0.1049 0.1428 1.0000\n O O1 1.0000 0.7546 0.9591 0.3757 1.0000\n O O2 1.0000 0.0018 0.3503 0.5851 1.0000\n O O3 1.0000 0.3782 0.7930 0.4556 1.0000\n O O4 1.0000 0.8782 0.2070 0.0444 1.0000\n O O5 1.0000 0.7454 0.9591 0.8757 1.0000\n O O6 1.0000 0.2454 0.0409 0.6243 1.0000\n O O7 1.0000 0.9260 0.9103 0.5914 1.0000\n O O8 1.0000 0.0879 0.5142 0.1263 1.0000\n O O9 1.0000 0.4121 0.5142 0.6263 1.0000\n O O10 1.0000 0.1264 0.6854 0.7148 1.0000\n O O11 1.0000 0.6264 0.3146 0.7852 1.0000\n O O12 1.0000 0.9121 0.4858 0.8737 1.0000\n O O13 1.0000 0.0740 0.0897 0.4086 1.0000\n O O14 1.0000 0.4850 0.1265 0.2863 1.0000\n O O15 1.0000 0.7387 0.5840 0.6115 1.0000\n O O16 1.0000 0.7613 0.5840 0.1115 1.0000\n O O17 1.0000 0.9850 0.8735 0.2137 1.0000\n O O18 1.0000 0.5879 0.4858 0.3737 1.0000\n O O19 1.0000 0.5150 0.8735 0.7137 1.0000\n O O20 1.0000 0.6218 0.2070 0.5444 1.0000\n O O21 1.0000 0.4982 0.3503 0.0851 1.0000\n O O22 1.0000 0.8736 0.3146 0.2852 1.0000\n O O23 1.0000 0.2546 0.0409 0.1243 1.0000\n O O24 1.0000 0.5740 0.9103 0.0914 1.0000\n O O25 1.0000 0.1218 0.7930 0.9556 1.0000\n O O26 1.0000 0.2387 0.4160 0.8885 1.0000\n O O27 1.0000 0.9982 0.6497 0.4149 1.0000\n O O28 1.0000 0.5018 0.6497 0.9149 1.0000\n O O29 1.0000 0.4260 0.0897 0.9086 1.0000\n O O30 1.0000 0.2613 0.4160 0.3885 1.0000\n O O31 1.0000 0.3736 0.6854 0.2148 1.0000\n O O32 1.0000 0.0150 0.1265 0.7863 1.0000\n Tb Tb1 1.0000 0.1879 0.4490 0.6320 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 1 and 22 that are 1.1700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_BaAlCu4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlCu4O7\n_chemical_formula_sum 'Ba2 Al2 Cu8 O14'\n_cell_volume 307.6491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.5028 1\n Ba Ba1 1 0.3333 0.6667 0.0028 1\n Al Al2 1 0.6667 0.3333 0.8811 1\n Al Al3 1 0.3333 0.6667 0.3811 1\n Cu Cu4 1 0.8227 0.1773 0.1911 1\n Cu Cu5 1 0.6453 0.8227 0.6911 1\n Cu Cu6 1 0.1773 0.3547 0.6911 1\n Cu Cu7 1 0.8227 0.6453 0.1911 1\n Cu Cu8 1 0.3547 0.1773 0.1911 1\n Cu Cu9 1 0.1773 0.8227 0.6911 1\n Cu Cu10 1 0.0000 0.0000 0.4409 1\n Cu Cu11 1 0.0000 0.0000 0.9409 1\n O O12 1 0.8202 0.1798 0.9943 1\n O O13 1 0.6404 0.8202 0.4943 1\n O O14 1 0.1798 0.3596 0.4943 1\n O O15 1 0.8202 0.6404 0.9943 1\n O O16 1 0.3596 0.1798 0.9943 1\n O O17 1 0.1798 0.8202 0.4943 1\n O O18 1 0.0000 0.0000 0.7470 1\n O O19 1 0.0000 0.0000 0.2470 1\n O O20 1 0.4850 0.5150 0.2688 1\n O O21 1 0.9700 0.4850 0.7688 1\n O O22 1 0.5150 0.0300 0.7688 1\n O O23 1 0.4850 0.9700 0.2688 1\n O O24 1 0.5150 0.4850 0.7688 1\n O O25 1 0.0300 0.5150 0.2688 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Al2Cu8O14Hs\n_chemical_formula_sum \"Ba2 Al2 Cu8 O14 Hs1\"\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.5028 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.0028 1.0000\n Al Al1 1.0000 0.6667 0.3333 0.8811 1.0000\n Al Al2 1.0000 0.3333 0.6667 0.3811 1.0000\n Cu Cu1 1.0000 0.8227 0.1773 0.1911 1.0000\n Cu Cu2 1.0000 0.6453 0.8227 0.6911 1.0000\n Cu Cu3 1.0000 0.1773 0.3547 0.6911 1.0000\n Cu Cu4 1.0000 0.8227 0.6453 0.1911 1.0000\n Cu Cu5 1.0000 0.3547 0.1773 0.1911 1.0000\n Cu Cu6 1.0000 0.1773 0.8227 0.6911 1.0000\n Cu Cu7 1.0000 0.0000 0.0000 0.4409 1.0000\n Cu Cu8 1.0000 0.0000 0.0000 0.9409 1.0000\n O O1 1.0000 0.8202 0.1798 0.9943 1.0000\n O O2 1.0000 0.6404 0.8202 0.4943 1.0000\n O O3 1.0000 0.1798 0.3596 0.4943 1.0000\n O O4 1.0000 0.8202 0.6404 0.9943 1.0000\n O O5 1.0000 0.3596 0.1798 0.9943 1.0000\n O O6 1.0000 0.1798 0.8202 0.4943 1.0000\n O O7 1.0000 0.0000 0.0000 0.7470 1.0000\n O O8 1.0000 0.0000 0.0000 0.2470 1.0000\n O O9 1.0000 0.4850 0.5150 0.2688 1.0000\n O O10 1.0000 0.9700 0.4850 0.7688 1.0000\n O O11 1.0000 0.5150 0.0300 0.7688 1.0000\n O O12 1.0000 0.4850 0.9700 0.2688 1.0000\n O O13 1.0000 0.5150 0.4850 0.7688 1.0000\n O O14 1.0000 0.0300 0.5150 0.2688 1.0000\n Hs Hs1 1.0000 0.3576 0.5817 0.1050 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 0 and 19 that are 2.9500 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_AlSb3Se2ClO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb3Se2ClO8\n_chemical_formula_sum 'Al2 Sb6 Se4 Cl2 O16'\n_cell_volume 522.5733\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6676 0.5000 0.5000 1\n Al Al1 1 0.3315 0.0000 0.0000 1\n Sb Sb2 1 0.0020 0.2429 0.7547 1\n Sb Sb3 1 0.0020 0.2429 0.2453 1\n Sb Sb4 1 0.0020 0.7571 0.7547 1\n Sb Sb5 1 0.8659 0.0000 0.0000 1\n Sb Sb6 1 0.1094 0.5000 0.5000 1\n Sb Sb7 1 0.0020 0.7571 0.2453 1\n Se Se8 1 0.5546 0.0000 0.6877 1\n Se Se9 1 0.4461 0.5000 0.8120 1\n Se Se10 1 0.5546 0.0000 0.3123 1\n Se Se11 1 0.4461 0.5000 0.1880 1\n Cl Cl12 1 0.9139 0.5000 0.0000 1\n Cl Cl13 1 0.0867 0.0000 0.5000 1\n O O14 1 0.8606 0.5000 0.6377 1\n O O15 1 0.4676 0.5000 0.6261 1\n O O16 1 0.5345 0.0000 0.1247 1\n O O17 1 0.7033 0.1697 0.6679 1\n O O18 1 0.2975 0.3296 0.1680 1\n O O19 1 0.2975 0.6704 0.1680 1\n O O20 1 0.1440 0.0000 0.8596 1\n O O21 1 0.7033 0.8303 0.6679 1\n O O22 1 0.7033 0.8303 0.3321 1\n O O23 1 0.2975 0.6704 0.8320 1\n O O24 1 0.8606 0.5000 0.3623 1\n O O25 1 0.1440 0.0000 0.1404 1\n O O26 1 0.2975 0.3296 0.8320 1\n O O27 1 0.7033 0.1697 0.3321 1\n O O28 1 0.5345 0.0000 0.8753 1\n O O29 1 0.4676 0.5000 0.3739 1\n", + "output": "data_image0\n_chemical_formula_structural Al2Sb6Se4Cl2O16Pr\n_chemical_formula_sum \"Al2 Sb6 Se4 Cl2 O16 Pr1\"\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6676 0.5000 0.5000 1.0000\n Al Al2 1.0000 0.3315 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.0020 0.2429 0.7547 1.0000\n Sb Sb2 1.0000 0.0020 0.2429 0.2453 1.0000\n Sb Sb3 1.0000 0.0020 0.7571 0.7547 1.0000\n Sb Sb4 1.0000 0.8659 0.0000 0.0000 1.0000\n Sb Sb5 1.0000 0.1094 0.5000 0.5000 1.0000\n Sb Sb6 1.0000 0.0020 0.7571 0.2453 1.0000\n Se Se1 1.0000 0.5546 0.0000 0.6877 1.0000\n Se Se2 1.0000 0.4461 0.5000 0.8120 1.0000\n Se Se3 1.0000 0.5546 0.0000 0.3123 1.0000\n Se Se4 1.0000 0.4461 0.5000 0.1880 1.0000\n Cl Cl1 1.0000 0.9139 0.5000 0.0000 1.0000\n Cl Cl2 1.0000 0.0867 0.0000 0.5000 1.0000\n O O1 1.0000 0.8606 0.5000 0.6377 1.0000\n O O2 1.0000 0.4676 0.5000 0.6261 1.0000\n O O3 1.0000 0.5345 0.0000 0.1247 1.0000\n O O4 1.0000 0.7033 0.1697 0.6679 1.0000\n O O5 1.0000 0.2975 0.3296 0.1680 1.0000\n O O6 1.0000 0.2975 0.6704 0.1680 1.0000\n O O7 1.0000 0.1440 0.0000 0.8596 1.0000\n O O8 1.0000 0.7033 0.8303 0.6679 1.0000\n O O9 1.0000 0.7033 0.8303 0.3321 1.0000\n O O10 1.0000 0.2975 0.6704 0.8320 1.0000\n O O11 1.0000 0.8606 0.5000 0.3623 1.0000\n O O12 1.0000 0.1440 0.0000 0.1404 1.0000\n O O13 1.0000 0.2975 0.3296 0.8320 1.0000\n O O14 1.0000 0.7033 0.1697 0.3321 1.0000\n O O15 1.0000 0.5345 0.0000 0.8753 1.0000\n O O16 1.0000 0.4676 0.5000 0.3738 1.0000\n Pr Pr1 1.0000 0.4113 0.6180 0.2701 1.0000\n" + }, + { + "action_prompt": "Insert Os between atoms at indices 11 and 3 that are 5.3300 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2Y2Ni2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Y2Ni2O7\n_chemical_formula_sum 'Sr4 Y4 Ni4 O14'\n_cell_volume 365.9457\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8523 0.8355 0.9651 1\n Sr Sr1 1 0.1477 0.1128 0.9832 1\n Sr Sr2 1 0.6296 0.6128 0.9651 1\n Sr Sr3 1 0.3704 0.3355 0.9832 1\n Y Y4 1 0.5000 0.4719 0.9719 1\n Y Y5 1 0.0000 0.9719 0.9719 1\n Y Y6 1 0.2043 0.7676 0.4720 1\n Y Y7 1 0.7957 0.2676 0.5633 1\n Ni Ni8 1 0.9229 0.3928 0.4699 1\n Ni Ni9 1 0.0771 0.5470 0.4699 1\n Ni Ni10 1 0.5771 0.0470 0.4699 1\n Ni Ni11 1 0.4229 0.8928 0.4699 1\n O O12 1 0.8196 0.6686 0.9882 1\n O O13 1 0.1804 0.1686 0.8491 1\n O O14 1 0.7022 0.6712 0.4924 1\n O O15 1 0.2978 0.7902 0.9690 1\n O O16 1 0.3212 0.2902 0.4924 1\n O O17 1 0.6788 0.1712 0.9690 1\n O O18 1 0.1774 0.1464 0.4477 1\n O O19 1 0.8226 0.2703 0.9690 1\n O O20 1 0.8012 0.7703 0.4477 1\n O O21 1 0.1988 0.6464 0.9690 1\n O O22 1 0.3614 0.7898 0.4772 1\n O O23 1 0.6386 0.1157 0.4284 1\n O O24 1 0.1873 0.6157 0.4772 1\n O O25 1 0.8127 0.2898 0.4284 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Y4Ni4O14Os\n_chemical_formula_sum \"Sr4 Y4 Ni4 O14 Os1\"\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8523 0.8355 0.9651 1.0000\n Sr Sr2 1.0000 0.1477 0.1128 0.9832 1.0000\n Sr Sr3 1.0000 0.6296 0.6128 0.9651 1.0000\n Sr Sr4 1.0000 0.3704 0.3355 0.9832 1.0000\n Y Y1 1.0000 0.5000 0.4719 0.9719 1.0000\n Y Y2 1.0000 0.0000 0.9719 0.9719 1.0000\n Y Y3 1.0000 0.2043 0.7676 0.4720 1.0000\n Y Y4 1.0000 0.7957 0.2676 0.5633 1.0000\n Ni Ni1 1.0000 0.9229 0.3928 0.4699 1.0000\n Ni Ni2 1.0000 0.0771 0.5470 0.4699 1.0000\n Ni Ni3 1.0000 0.5771 0.0470 0.4699 1.0000\n Ni Ni4 1.0000 0.4229 0.8928 0.4699 1.0000\n O O1 1.0000 0.8196 0.6686 0.9882 1.0000\n O O2 1.0000 0.1804 0.1686 0.8491 1.0000\n O O3 1.0000 0.7022 0.6712 0.4924 1.0000\n O O4 1.0000 0.2978 0.7902 0.9690 1.0000\n O O5 1.0000 0.3212 0.2902 0.4924 1.0000\n O O6 1.0000 0.6788 0.1712 0.9690 1.0000\n O O7 1.0000 0.1774 0.1464 0.4477 1.0000\n O O8 1.0000 0.8226 0.2703 0.9690 1.0000\n O O9 1.0000 0.8012 0.7703 0.4477 1.0000\n O O10 1.0000 0.1988 0.6464 0.9690 1.0000\n O O11 1.0000 0.3614 0.7898 0.4772 1.0000\n O O12 1.0000 0.6386 0.1157 0.4284 1.0000\n O O13 1.0000 0.1873 0.6157 0.4772 1.0000\n O O14 1.0000 0.8127 0.2898 0.4284 1.0000\n Os Os1 1.0000 0.4026 0.6771 0.6685 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 35 and 3 that are 7.8800 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti3AlO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3AlO6\n_chemical_formula_sum 'Ti12 Al4 O24'\n_cell_volume 445.8203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1589 0.8411 0.6630 1\n Ti Ti1 1 0.8411 0.1589 0.3370 1\n Ti Ti2 1 0.5000 0.5000 0.0000 1\n Ti Ti3 1 0.1589 0.3178 0.6630 1\n Ti Ti4 1 0.8411 0.6822 0.3370 1\n Ti Ti5 1 0.5000 0.0000 0.0000 1\n Ti Ti6 1 0.0000 0.0000 0.5000 1\n Ti Ti7 1 0.6667 0.3333 0.1799 1\n Ti Ti8 1 0.3333 0.6667 0.8201 1\n Ti Ti9 1 0.6822 0.8411 0.6630 1\n Ti Ti10 1 0.3178 0.1589 0.3370 1\n Ti Ti11 1 0.0000 0.5000 0.0000 1\n Al Al12 1 0.3333 0.6667 0.4593 1\n Al Al13 1 0.0000 0.0000 0.1246 1\n Al Al14 1 0.6667 0.3333 0.5407 1\n Al Al15 1 0.0000 0.0000 0.8754 1\n O O16 1 0.3333 0.6667 0.5821 1\n O O17 1 0.0000 0.0000 0.2470 1\n O O18 1 0.6667 0.3333 0.9352 1\n O O19 1 0.3401 0.1700 0.5801 1\n O O20 1 0.9611 0.4805 0.2600 1\n O O21 1 0.6661 0.8330 0.9153 1\n O O22 1 0.8300 0.1700 0.5801 1\n O O23 1 0.5195 0.4805 0.2600 1\n O O24 1 0.1670 0.8330 0.9153 1\n O O25 1 0.8300 0.6599 0.5801 1\n O O26 1 0.5195 0.0389 0.2600 1\n O O27 1 0.1670 0.3339 0.9153 1\n O O28 1 0.6599 0.8300 0.4199 1\n O O29 1 0.3339 0.1670 0.0847 1\n O O30 1 0.0389 0.5195 0.7400 1\n O O31 1 0.6667 0.3333 0.4179 1\n O O32 1 0.3333 0.6667 0.0649 1\n O O33 1 0.0000 0.0000 0.7530 1\n O O34 1 0.1700 0.8300 0.4199 1\n O O35 1 0.8330 0.1670 0.0847 1\n O O36 1 0.4805 0.5195 0.7400 1\n O O37 1 0.1700 0.3401 0.4199 1\n O O38 1 0.8330 0.6661 0.0847 1\n O O39 1 0.4805 0.9611 0.7400 1\n", + "output": "data_image0\n_chemical_formula_structural Ti12Al4O24Br\n_chemical_formula_sum \"Ti12 Al4 O24 Br1\"\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1589 0.8411 0.6630 1.0000\n Ti Ti2 1.0000 0.8411 0.1589 0.3370 1.0000\n Ti Ti3 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti4 1.0000 0.1589 0.3178 0.6630 1.0000\n Ti Ti5 1.0000 0.8411 0.6822 0.3370 1.0000\n Ti Ti6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ti Ti7 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti8 1.0000 0.6667 0.3333 0.1799 1.0000\n Ti Ti9 1.0000 0.3333 0.6667 0.8201 1.0000\n Ti Ti10 1.0000 0.6822 0.8411 0.6630 1.0000\n Ti Ti11 1.0000 0.3178 0.1589 0.3370 1.0000\n Ti Ti12 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.4593 1.0000\n Al Al2 1.0000 0.0000 0.0000 0.1246 1.0000\n Al Al3 1.0000 0.6667 0.3333 0.5407 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.8754 1.0000\n O O1 1.0000 0.3333 0.6667 0.5821 1.0000\n O O2 1.0000 0.0000 0.0000 0.2470 1.0000\n O O3 1.0000 0.6667 0.3333 0.9352 1.0000\n O O4 1.0000 0.3401 0.1700 0.5801 1.0000\n O O5 1.0000 0.9611 0.4805 0.2600 1.0000\n O O6 1.0000 0.6661 0.8330 0.9153 1.0000\n O O7 1.0000 0.8300 0.1700 0.5801 1.0000\n O O8 1.0000 0.5195 0.4805 0.2600 1.0000\n O O9 1.0000 0.1670 0.8330 0.9153 1.0000\n O O10 1.0000 0.8300 0.6599 0.5801 1.0000\n O O11 1.0000 0.5195 0.0389 0.2600 1.0000\n O O12 1.0000 0.1670 0.3339 0.9153 1.0000\n O O13 1.0000 0.6599 0.8300 0.4199 1.0000\n O O14 1.0000 0.3339 0.1670 0.0847 1.0000\n O O15 1.0000 0.0389 0.5195 0.7400 1.0000\n O O16 1.0000 0.6667 0.3333 0.4179 1.0000\n O O17 1.0000 0.3333 0.6667 0.0649 1.0000\n O O18 1.0000 0.0000 0.0000 0.7530 1.0000\n O O19 1.0000 0.1700 0.8300 0.4199 1.0000\n O O20 1.0000 0.8330 0.1670 0.0847 1.0000\n O O21 1.0000 0.4805 0.5195 0.7400 1.0000\n O O22 1.0000 0.1700 0.3401 0.4199 1.0000\n O O23 1.0000 0.8330 0.6661 0.0847 1.0000\n O O24 1.0000 0.4805 0.9611 0.7400 1.0000\n Br Br1 1.0000 0.2768 0.2914 0.5619 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 8 and 10 that are 0.8000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_K3SbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3SbO4\n_chemical_formula_sum 'K6 Sb2 O8'\n_cell_volume 259.4760\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 -0.0000 0.3795 1\n K K1 1 0.2500 -0.0000 0.6205 1\n K K2 1 0.2500 0.5000 0.3909 1\n K K3 1 0.7500 0.5000 0.6091 1\n K K4 1 0.2500 -0.0000 0.1074 1\n K K5 1 0.7500 -0.0000 0.8926 1\n Sb Sb6 1 0.7500 0.5000 0.1135 1\n Sb Sb7 1 0.2500 0.5000 0.8865 1\n O O8 1 0.9934 0.6677 0.9125 1\n O O9 1 0.5066 0.3323 0.9125 1\n O O10 1 0.5697 0.2920 0.2961 1\n O O11 1 0.9303 0.7080 0.2961 1\n O O12 1 0.4303 0.7080 0.7039 1\n O O13 1 0.0697 0.2920 0.7039 1\n O O14 1 0.0066 0.3323 0.0875 1\n O O15 1 0.4934 0.6677 0.0875 1\n", + "output": "data_image0\n_chemical_formula_structural K6Sb2O9\n_chemical_formula_sum \"K6 Sb2 O9\"\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.0000 0.3795 1.0000\n K K2 1.0000 0.2500 0.0000 0.6205 1.0000\n K K3 1.0000 0.2500 0.5000 0.3909 1.0000\n K K4 1.0000 0.7500 0.5000 0.6091 1.0000\n K K5 1.0000 0.2500 0.0000 0.1074 1.0000\n K K6 1.0000 0.7500 0.0000 0.8926 1.0000\n Sb Sb1 1.0000 0.7500 0.5000 0.1135 1.0000\n Sb Sb2 1.0000 0.2500 0.5000 0.8865 1.0000\n O O1 1.0000 0.9934 0.6677 0.9125 1.0000\n O O2 1.0000 0.5066 0.3323 0.9125 1.0000\n O O3 1.0000 0.5697 0.2920 0.2961 1.0000\n O O4 1.0000 0.9303 0.7080 0.2961 1.0000\n O O5 1.0000 0.4303 0.7080 0.7039 1.0000\n O O6 1.0000 0.0697 0.2920 0.7039 1.0000\n O O7 1.0000 0.0066 0.3323 0.0875 1.0000\n O O8 1.0000 0.4934 0.6677 0.0875 1.0000\n O O9 1.0000 0.9299 0.6114 0.8202 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 8 and 9 that are 1.5300 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi2\n_chemical_formula_sum 'Mg8 Si16'\n_cell_volume 424.5239\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7878 0.8816 0.6305 1\n Mg Mg1 1 0.1242 0.6965 0.1211 1\n Mg Mg2 1 0.7249 0.2065 0.4002 1\n Mg Mg3 1 0.3666 0.3953 0.8669 1\n Mg Mg4 1 0.2122 0.1184 0.3695 1\n Mg Mg5 1 0.8758 0.3035 0.8789 1\n Mg Mg6 1 0.2751 0.7935 0.5998 1\n Mg Mg7 1 0.6334 0.6047 0.1331 1\n Si Si8 1 0.9799 0.4828 0.6186 1\n Si Si9 1 0.3251 0.3134 0.1385 1\n Si Si10 1 0.9069 0.8348 0.3536 1\n Si Si11 1 0.5534 0.0099 0.8563 1\n Si Si12 1 0.0201 0.5172 0.3814 1\n Si Si13 1 0.6749 0.6866 0.8615 1\n Si Si14 1 0.0931 0.1652 0.6464 1\n Si Si15 1 0.4466 0.9901 0.1437 1\n Si Si16 1 0.5142 0.8238 0.3658 1\n Si Si17 1 0.1812 0.0040 0.9122 1\n Si Si18 1 0.5877 0.5020 0.6257 1\n Si Si19 1 0.9375 0.3152 0.1613 1\n Si Si20 1 0.4858 0.1762 0.6342 1\n Si Si21 1 0.8188 0.9960 0.0878 1\n Si Si22 1 0.4123 0.4980 0.3743 1\n Si Si23 1 0.0625 0.6848 0.8387 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si16Pb\n_chemical_formula_sum \"Mg8 Si16 Pb1\"\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7878 0.8816 0.6305 1.0000\n Mg Mg2 1.0000 0.1242 0.6965 0.1211 1.0000\n Mg Mg3 1.0000 0.7249 0.2065 0.4002 1.0000\n Mg Mg4 1.0000 0.3666 0.3953 0.8669 1.0000\n Mg Mg5 1.0000 0.2122 0.1184 0.3695 1.0000\n Mg Mg6 1.0000 0.8758 0.3035 0.8789 1.0000\n Mg Mg7 1.0000 0.2751 0.7935 0.5998 1.0000\n Mg Mg8 1.0000 0.6334 0.6047 0.1331 1.0000\n Si Si1 1.0000 0.9799 0.4828 0.6186 1.0000\n Si Si2 1.0000 0.3251 0.3134 0.1385 1.0000\n Si Si3 1.0000 0.9069 0.8348 0.3536 1.0000\n Si Si4 1.0000 0.5534 0.0099 0.8563 1.0000\n Si Si5 1.0000 0.0201 0.5172 0.3814 1.0000\n Si Si6 1.0000 0.6749 0.6866 0.8615 1.0000\n Si Si7 1.0000 0.0931 0.1652 0.6464 1.0000\n Si Si8 1.0000 0.4466 0.9901 0.1437 1.0000\n Si Si9 1.0000 0.5142 0.8238 0.3658 1.0000\n Si Si10 1.0000 0.1812 0.0040 0.9122 1.0000\n Si Si11 1.0000 0.5877 0.5020 0.6257 1.0000\n Si Si12 1.0000 0.9375 0.3152 0.1613 1.0000\n Si Si13 1.0000 0.4858 0.1762 0.6342 1.0000\n Si Si14 1.0000 0.8188 0.9960 0.0878 1.0000\n Si Si15 1.0000 0.4123 0.4980 0.3743 1.0000\n Si Si16 1.0000 0.0625 0.6848 0.8387 1.0000\n Pb Pb1 1.0000 0.8055 0.4377 0.4907 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 2 and 1 that are 1.5700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_MgSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi\n_chemical_formula_sum 'Mg6 Si6'\n_cell_volume 228.6596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1981 0.8034 0.0788 1\n Mg Mg1 1 0.4306 0.0555 0.7379 1\n Mg Mg2 1 0.0208 0.3934 0.5767 1\n Mg Mg3 1 0.2927 0.9133 0.4110 1\n Mg Mg4 1 0.7359 0.6746 0.8185 1\n Mg Mg5 1 0.9014 0.2670 0.2619 1\n Si Si6 1 0.6723 0.7061 0.2325 1\n Si Si7 1 0.1231 0.4029 0.8499 1\n Si Si8 1 0.8506 0.1261 0.9972 1\n Si Si9 1 0.4567 0.3487 0.0387 1\n Si Si10 1 0.5047 0.4635 0.4111 1\n Si Si11 1 0.8129 0.8456 0.5860 1\n", + "output": "data_image0\n_chemical_formula_structural Mg6Si6Tb\n_chemical_formula_sum \"Mg6 Si6 Tb1\"\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1981 0.8034 0.0788 1.0000\n Mg Mg2 1.0000 0.4306 0.0555 0.7379 1.0000\n Mg Mg3 1.0000 0.0208 0.3934 0.5767 1.0000\n Mg Mg4 1.0000 0.2927 0.9133 0.4110 1.0000\n Mg Mg5 1.0000 0.7359 0.6746 0.8185 1.0000\n Mg Mg6 1.0000 0.9014 0.2670 0.2619 1.0000\n Si Si1 1.0000 0.6723 0.7061 0.2325 1.0000\n Si Si2 1.0000 0.1231 0.4029 0.8499 1.0000\n Si Si3 1.0000 0.8506 0.1261 0.9972 1.0000\n Si Si4 1.0000 0.4567 0.3487 0.0387 1.0000\n Si Si5 1.0000 0.5047 0.4635 0.4111 1.0000\n Si Si6 1.0000 0.8129 0.8456 0.5860 1.0000\n Tb Tb1 1.0000 0.2059 0.2407 0.6495 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 6 and 9 that are 3.0500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 274.3848\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7726 0.6342 0.5310 1\n Mg Mg1 1 0.1057 0.9288 0.0858 1\n Mg Mg2 1 0.7036 0.3583 0.7810 1\n Mg Mg3 1 0.9627 0.0917 0.4900 1\n Mg Mg4 1 0.3819 0.8205 0.4329 1\n Mg Mg5 1 0.8558 0.3142 0.1774 1\n Mg Mg6 1 0.2959 0.4156 0.0140 1\n Mg Mg7 1 0.5598 0.8513 0.9918 1\n Si Si8 1 0.5349 0.1722 0.3618 1\n Si Si9 1 0.1570 0.5763 0.7114 1\n Si Si10 1 0.2430 0.9817 0.7693 1\n Si Si11 1 0.7838 0.6728 0.1818 1\n Si Si12 1 0.2841 0.3987 0.4101 1\n Si Si13 1 0.8593 0.0340 0.8117 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si6He\n_chemical_formula_sum \"Mg8 Si6 He1\"\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7726 0.6342 0.5310 1.0000\n Mg Mg2 1.0000 0.1057 0.9288 0.0858 1.0000\n Mg Mg3 1.0000 0.7036 0.3583 0.7810 1.0000\n Mg Mg4 1.0000 0.9627 0.0917 0.4900 1.0000\n Mg Mg5 1.0000 0.3819 0.8205 0.4329 1.0000\n Mg Mg6 1.0000 0.8558 0.3142 0.1774 1.0000\n Mg Mg7 1.0000 0.2959 0.4156 0.0140 1.0000\n Mg Mg8 1.0000 0.5598 0.8513 0.9918 1.0000\n Si Si1 1.0000 0.5349 0.1722 0.3618 1.0000\n Si Si2 1.0000 0.1570 0.5763 0.7114 1.0000\n Si Si3 1.0000 0.2430 0.9817 0.7693 1.0000\n Si Si4 1.0000 0.7838 0.6728 0.1818 1.0000\n Si Si5 1.0000 0.2841 0.3987 0.4101 1.0000\n Si Si6 1.0000 0.8593 0.0340 0.8117 1.0000\n He He1 1.0000 0.2136 0.5108 0.4272 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 3 and 7 that are 0.7900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Si4\n_chemical_formula_sum 'Mg6 Si8'\n_cell_volume 262.6842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7017 0.4856 0.5316 1\n Mg Mg1 1 0.2444 0.6796 0.9204 1\n Mg Mg2 1 0.7145 0.0458 0.2616 1\n Mg Mg3 1 0.9107 0.9435 0.7488 1\n Mg Mg4 1 0.4216 0.4259 0.0749 1\n Mg Mg5 1 0.2178 0.0739 0.2917 1\n Si Si6 1 0.9503 0.6827 0.2990 1\n Si Si7 1 0.4069 0.8528 0.5003 1\n Si Si8 1 0.0230 0.2732 0.7089 1\n Si Si9 1 0.5827 0.2177 0.6739 1\n Si Si10 1 0.7822 0.7273 0.0018 1\n Si Si11 1 0.9068 0.3452 0.1048 1\n Si Si12 1 0.1827 0.4226 0.4480 1\n Si Si13 1 0.4547 0.0709 0.9344 1\n", + "output": "data_image0\n_chemical_formula_structural Mg6Si8Ho\n_chemical_formula_sum \"Mg6 Si8 Ho1\"\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7017 0.4856 0.5316 1.0000\n Mg Mg2 1.0000 0.2444 0.6796 0.9204 1.0000\n Mg Mg3 1.0000 0.7145 0.0458 0.2616 1.0000\n Mg Mg4 1.0000 0.9107 0.9435 0.7488 1.0000\n Mg Mg5 1.0000 0.4216 0.4259 0.0749 1.0000\n Mg Mg6 1.0000 0.2178 0.0739 0.2917 1.0000\n Si Si1 1.0000 0.9503 0.6827 0.2990 1.0000\n Si Si2 1.0000 0.4069 0.8528 0.5003 1.0000\n Si Si3 1.0000 0.0230 0.2732 0.7089 1.0000\n Si Si4 1.0000 0.5827 0.2177 0.6739 1.0000\n Si Si5 1.0000 0.7822 0.7273 0.0018 1.0000\n Si Si6 1.0000 0.9068 0.3452 0.1048 1.0000\n Si Si7 1.0000 0.1827 0.4226 0.4480 1.0000\n Si Si8 1.0000 0.4547 0.0709 0.9344 1.0000\n Ho Ho1 1.0000 0.7774 0.9195 0.6830 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 22 and 9 that are 2.8200 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_La5Sm3Co7CuO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Sm3Co7CuO24\n_chemical_formula_sum 'La5 Sm3 Co7 Cu1 O24'\n_cell_volume 447.7134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2483 0.2487 0.2514 1\n La La1 1 0.2484 0.2491 0.7491 1\n La La2 1 0.2480 0.7508 0.2508 1\n La La3 1 0.2483 0.7514 0.7487 1\n La La4 1 0.7512 0.7508 0.2508 1\n Sm Sm5 1 0.7523 0.2485 0.2516 1\n Sm Sm6 1 0.7521 0.2488 0.7488 1\n Sm Sm7 1 0.7523 0.7516 0.7485 1\n Co Co8 1 0.9986 0.0003 0.9997 1\n Co Co9 1 0.9993 0.0004 0.5004 1\n Co Co10 1 0.9980 0.4994 0.9994 1\n Co Co11 1 0.9986 0.4997 0.5003 1\n Co Co12 1 0.5007 0.0004 0.0000 1\n Co Co13 1 0.5018 0.0008 0.5008 1\n Co Co14 1 0.5007 0.5000 0.5004 1\n Cu Cu15 1 0.5005 0.4997 0.9997 1\n O O16 1 0.2496 0.9999 0.9999 1\n O O17 1 0.2452 0.9998 0.4998 1\n O O18 1 0.2445 0.4993 0.9993 1\n O O19 1 0.2496 0.4999 0.4999 1\n O O20 1 0.7501 0.0030 0.9974 1\n O O21 1 0.7553 0.0026 0.5026 1\n O O22 1 0.7546 0.4985 0.9985 1\n O O23 1 0.7501 0.4974 0.5030 1\n O O24 1 0.9953 0.2451 0.9997 1\n O O25 1 0.9939 0.2499 0.5001 1\n O O26 1 0.9968 0.7547 0.9972 1\n O O27 1 0.9969 0.7501 0.5031 1\n O O28 1 0.5069 0.2474 0.0000 1\n O O29 1 0.5036 0.2532 0.5017 1\n O O30 1 0.5040 0.7526 0.9964 1\n O O31 1 0.5035 0.7473 0.5009 1\n O O32 1 0.9969 0.0031 0.2501 1\n O O33 1 0.9939 0.0001 0.7499 1\n O O34 1 0.9968 0.4972 0.2547 1\n O O35 1 0.9953 0.4997 0.7451 1\n O O36 1 0.5035 0.0009 0.2473 1\n O O37 1 0.5036 0.0017 0.7532 1\n O O38 1 0.5040 0.4964 0.2526 1\n O O39 1 0.5069 0.5000 0.7474 1\n", + "output": "data_image0\n_chemical_formula_structural La5Sm3Co7CuO24H\n_chemical_formula_sum \"La5 Sm3 Co7 Cu1 O24 H1\"\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2483 0.2487 0.2514 1.0000\n La La2 1.0000 0.2484 0.2491 0.7491 1.0000\n La La3 1.0000 0.2480 0.7508 0.2508 1.0000\n La La4 1.0000 0.2483 0.7514 0.7487 1.0000\n La La5 1.0000 0.7512 0.7508 0.2508 1.0000\n Sm Sm1 1.0000 0.7523 0.2485 0.2516 1.0000\n Sm Sm2 1.0000 0.7521 0.2488 0.7488 1.0000\n Sm Sm3 1.0000 0.7523 0.7516 0.7485 1.0000\n Co Co1 1.0000 0.9986 0.0003 0.9997 1.0000\n Co Co2 1.0000 0.9993 0.0004 0.5004 1.0000\n Co Co3 1.0000 0.9980 0.4994 0.9994 1.0000\n Co Co4 1.0000 0.9986 0.4997 0.5003 1.0000\n Co Co5 1.0000 0.5007 0.0004 0.0000 1.0000\n Co Co6 1.0000 0.5018 0.0008 0.5008 1.0000\n Co Co7 1.0000 0.5007 0.5000 0.5004 1.0000\n Cu Cu1 1.0000 0.5005 0.4997 0.9997 1.0000\n O O1 1.0000 0.2496 0.9999 0.9999 1.0000\n O O2 1.0000 0.2452 0.9998 0.4998 1.0000\n O O3 1.0000 0.2445 0.4993 0.9993 1.0000\n O O4 1.0000 0.2496 0.4999 0.4999 1.0000\n O O5 1.0000 0.7501 0.0030 0.9974 1.0000\n O O6 1.0000 0.7553 0.0026 0.5026 1.0000\n O O7 1.0000 0.7546 0.4985 0.9985 1.0000\n O O8 1.0000 0.7501 0.4974 0.5030 1.0000\n O O9 1.0000 0.9953 0.2451 0.9997 1.0000\n O O10 1.0000 0.9939 0.2499 0.5001 1.0000\n O O11 1.0000 0.9968 0.7547 0.9972 1.0000\n O O12 1.0000 0.9969 0.7501 0.5031 1.0000\n O O13 1.0000 0.5069 0.2474 5e-06 1.0000\n O O14 1.0000 0.5036 0.2532 0.5017 1.0000\n O O15 1.0000 0.5040 0.7526 0.9964 1.0000\n O O16 1.0000 0.5035 0.7473 0.5009 1.0000\n O O17 1.0000 0.9969 0.0031 0.2501 1.0000\n O O18 1.0000 0.9939 0.0001 0.7499 1.0000\n O O19 1.0000 0.9968 0.4972 0.2547 1.0000\n O O20 1.0000 0.9953 0.4997 0.7451 1.0000\n O O21 1.0000 0.5035 0.0009 0.2473 1.0000\n O O22 1.0000 0.5036 0.0017 0.7532 1.0000\n O O23 1.0000 0.5040 0.4964 0.2526 1.0000\n O O24 1.0000 0.5069 0.5000 0.7474 1.0000\n H H1 1.0000 0.8751 0.2532 0.7532 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 11 and 29 that are 0.6700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2Sr6Co3Cu5O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Sr6Co3Cu5O24\n_chemical_formula_sum 'Ba2 Sr6 Co3 Cu5 O24'\n_cell_volume 484.8053\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2488 0.2488 0.2492 1\n Ba Ba1 1 0.2488 0.7512 0.7508 1\n Sr Sr2 1 0.7512 0.2469 0.2480 1\n Sr Sr3 1 0.7512 0.7524 0.2483 1\n Sr Sr4 1 0.2486 0.7521 0.2486 1\n Sr Sr5 1 0.7512 0.2476 0.7517 1\n Sr Sr6 1 0.7512 0.7531 0.7520 1\n Sr Sr7 1 0.2486 0.2479 0.7514 1\n Co Co8 1 0.5029 0.5000 0.0000 1\n Co Co9 1 0.9970 0.5000 0.5000 1\n Co Co10 1 0.5023 0.5000 0.5000 1\n Cu Cu11 1 0.9999 0.0000 0.0000 1\n Cu Cu12 1 0.0001 0.5000 0.0000 1\n Cu Cu13 1 0.5006 0.0000 0.0000 1\n Cu Cu14 1 0.9992 0.0000 0.5000 1\n Cu Cu15 1 0.5006 0.0000 0.5000 1\n O O16 1 0.9922 0.9952 0.2506 1\n O O17 1 0.9949 0.5031 0.2531 1\n O O18 1 0.5084 0.9950 0.2505 1\n O O19 1 0.5062 0.5016 0.2516 1\n O O20 1 0.9922 0.0048 0.7494 1\n O O21 1 0.9949 0.4969 0.7469 1\n O O22 1 0.5084 0.0050 0.7495 1\n O O23 1 0.5062 0.4984 0.7484 1\n O O24 1 0.7489 0.0000 0.0000 1\n O O25 1 0.7525 0.5000 0.0000 1\n O O26 1 0.2514 0.0000 0.0000 1\n O O27 1 0.2488 0.5000 0.0000 1\n O O28 1 0.7492 0.0000 0.5000 1\n O O29 1 0.7579 0.5000 0.5000 1\n O O30 1 0.2507 0.0000 0.5000 1\n O O31 1 0.2407 0.5000 0.5000 1\n O O32 1 0.9923 0.2504 0.9951 1\n O O33 1 0.9923 0.7496 0.0049 1\n O O34 1 0.5054 0.2608 0.9963 1\n O O35 1 0.5054 0.7392 0.0037 1\n O O36 1 0.9950 0.2535 0.5028 1\n O O37 1 0.9950 0.7465 0.4972 1\n O O38 1 0.5045 0.2627 0.5038 1\n O O39 1 0.5045 0.7372 0.4962 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Sr6Co3Cu5O24Nb\n_chemical_formula_sum \"Ba2 Sr6 Co3 Cu5 O24 Nb1\"\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2488 0.2488 0.2492 1.0000\n Ba Ba2 1.0000 0.2488 0.7512 0.7508 1.0000\n Sr Sr1 1.0000 0.7512 0.2469 0.2480 1.0000\n Sr Sr2 1.0000 0.7512 0.7524 0.2483 1.0000\n Sr Sr3 1.0000 0.2486 0.7521 0.2486 1.0000\n Sr Sr4 1.0000 0.7512 0.2476 0.7517 1.0000\n Sr Sr5 1.0000 0.7512 0.7531 0.7520 1.0000\n Sr Sr6 1.0000 0.2486 0.2479 0.7514 1.0000\n Co Co1 1.0000 0.5029 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.9970 0.5000 0.5000 1.0000\n Co Co3 1.0000 0.5023 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.9999 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.0001 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.5006 0.0000 0.0000 1.0000\n Cu Cu4 1.0000 0.9992 0.0000 0.5000 1.0000\n Cu Cu5 1.0000 0.5006 0.0000 0.5000 1.0000\n O O1 1.0000 0.9922 0.9952 0.2506 1.0000\n O O2 1.0000 0.9949 0.5031 0.2531 1.0000\n O O3 1.0000 0.5084 0.9950 0.2505 1.0000\n O O4 1.0000 0.5062 0.5016 0.2516 1.0000\n O O5 1.0000 0.9922 0.0048 0.7494 1.0000\n O O6 1.0000 0.9949 0.4969 0.7469 1.0000\n O O7 1.0000 0.5084 0.0050 0.7495 1.0000\n O O8 1.0000 0.5062 0.4984 0.7484 1.0000\n O O9 1.0000 0.7489 0.0000 0.0000 1.0000\n O O10 1.0000 0.7525 0.5000 0.0000 1.0000\n O O11 1.0000 0.2514 0.0000 0.0000 1.0000\n O O12 1.0000 0.2488 0.5000 0.0000 1.0000\n O O13 1.0000 0.7492 0.0000 0.5000 1.0000\n O O14 1.0000 0.7579 0.5000 0.5000 1.0000\n O O15 1.0000 0.2507 0.0000 0.5000 1.0000\n O O16 1.0000 0.2407 0.5000 0.5000 1.0000\n O O17 1.0000 0.9923 0.2504 0.9951 1.0000\n O O18 1.0000 0.9923 0.7496 0.0049 1.0000\n O O19 1.0000 0.5054 0.2608 0.9963 1.0000\n O O20 1.0000 0.5054 0.7392 0.0037 1.0000\n O O21 1.0000 0.9950 0.2535 0.5028 1.0000\n O O22 1.0000 0.9950 0.7465 0.4972 1.0000\n O O23 1.0000 0.5045 0.2627 0.5038 1.0000\n O O24 1.0000 0.5045 0.7372 0.4962 1.0000\n Nb Nb1 1.0000 0.9722 0.0572 0.0572 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 0 and 9 that are 2.0900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr(NiBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(NiBi)2\n_chemical_formula_sum 'Pr2 Ni4 Bi4'\n_cell_volume 223.9700\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.5000 0.2307 1\n Pr Pr1 1 0.5000 0.0000 0.7693 1\n Ni Ni2 1 0.0000 0.0000 0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.5000 0.6261 1\n Ni Ni5 1 0.5000 0.0000 0.3739 1\n Bi Bi6 1 0.0000 0.0000 0.5000 1\n Bi Bi7 1 0.5000 0.5000 0.5000 1\n Bi Bi8 1 0.0000 0.5000 0.8750 1\n Bi Bi9 1 0.5000 0.0000 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2Ni4Bi4No\n_chemical_formula_sum \"Pr2 Ni4 Bi4 No1\"\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.5000 0.2307 1.0000\n Pr Pr2 1.0000 0.5000 0.0000 0.7693 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.6261 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.3739 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi3 1.0000 0.0000 0.5000 0.8750 1.0000\n Bi Bi4 1.0000 0.5000 0.0000 0.1250 1.0000\n No No1 1.0000 0.3012 0.1988 0.1670 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 7 and 12 that are 2.1700 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce6 Se12'\n_cell_volume 540.8940\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5287 0.0287 0.5000 1\n Ce Ce1 1 0.2787 0.2787 0.0000 1\n Ce Ce2 1 0.9986 0.8514 0.7228 1\n Ce Ce3 1 0.1286 0.2758 0.2772 1\n Ce Ce4 1 0.1014 0.7486 0.2228 1\n Ce Ce5 1 0.5259 0.8786 0.7772 1\n Se Se6 1 0.0959 0.5979 0.6161 1\n Se Se7 1 0.9818 0.4798 0.3839 1\n Se Se8 1 0.8479 0.8459 0.1161 1\n Se Se9 1 0.7298 0.7318 0.8839 1\n Se Se10 1 0.2564 0.0992 0.3973 1\n Se Se11 1 0.7020 0.8591 0.6027 1\n Se Se12 1 0.3492 0.0064 0.8973 1\n Se Se13 1 0.1091 0.4520 0.1027 1\n Se Se14 1 0.5348 0.2571 0.6780 1\n Se Se15 1 0.5791 0.8569 0.3220 1\n Se Se16 1 0.5071 0.2848 0.1780 1\n Se Se17 1 0.1069 0.3291 0.8220 1\n", + "output": "data_image0\n_chemical_formula_structural Ce6Se12Na\n_chemical_formula_sum \"Ce6 Se12 Na1\"\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.5287 0.0287 0.5000 1.0000\n Ce Ce2 1.0000 0.2787 0.2787 0.0000 1.0000\n Ce Ce3 1.0000 0.9986 0.8514 0.7228 1.0000\n Ce Ce4 1.0000 0.1286 0.2759 0.2772 1.0000\n Ce Ce5 1.0000 0.1014 0.7486 0.2228 1.0000\n Ce Ce6 1.0000 0.5258 0.8786 0.7772 1.0000\n Se Se1 1.0000 0.0959 0.5979 0.6161 1.0000\n Se Se2 1.0000 0.9818 0.4798 0.3839 1.0000\n Se Se3 1.0000 0.8479 0.8459 0.1161 1.0000\n Se Se4 1.0000 0.7298 0.7318 0.8839 1.0000\n Se Se5 1.0000 0.2564 0.0992 0.3973 1.0000\n Se Se6 1.0000 0.7020 0.8591 0.6027 1.0000\n Se Se7 1.0000 0.3492 0.0064 0.8973 1.0000\n Se Se8 1.0000 0.1091 0.4520 0.1027 1.0000\n Se Se9 1.0000 0.5348 0.2571 0.6780 1.0000\n Se Se10 1.0000 0.5791 0.8569 0.3220 1.0000\n Se Se11 1.0000 0.5071 0.2848 0.1780 1.0000\n Se Se12 1.0000 0.1069 0.3291 0.8220 1.0000\n Na Na1 1.0000 0.8176 0.3569 0.5171 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 23 and 1 that are 5.7700 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce8 Se16'\n_cell_volume 1741.3394\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3102 0.4323 0.1204 1\n Ce Ce1 1 0.8103 0.6882 0.1204 1\n Ce Ce2 1 0.4397 0.3177 0.3796 1\n Ce Ce3 1 0.9398 0.0618 0.3796 1\n Ce Ce4 1 0.5677 0.6898 0.8796 1\n Ce Ce5 1 0.3118 0.1897 0.8796 1\n Ce Ce6 1 0.6823 0.5603 0.6204 1\n Ce Ce7 1 0.9382 0.0602 0.6204 1\n Se Se8 1 0.4144 0.3750 0.2500 1\n Se Se9 1 0.8356 0.8750 0.2500 1\n Se Se10 1 0.6250 0.5856 0.7500 1\n Se Se11 1 0.1250 0.1644 0.7500 1\n Se Se12 1 0.5524 0.5524 0.1049 1\n Se Se13 1 0.6976 0.1976 0.3951 1\n Se Se14 1 0.4476 0.4476 0.8951 1\n Se Se15 1 0.8024 0.3024 0.6049 1\n Se Se16 1 0.0685 0.5685 0.1371 1\n Se Se17 1 0.1815 0.1815 0.3629 1\n Se Se18 1 0.4315 0.9315 0.8629 1\n Se Se19 1 0.8185 0.8185 0.6371 1\n Se Se20 1 0.7836 0.7836 -0.0000 1\n Se Se21 1 0.2164 0.2164 0.0000 1\n Se Se22 1 0.0336 0.9664 0.5000 1\n Se Se23 1 0.4664 0.5336 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ce8Se16N\n_chemical_formula_sum \"Ce8 Se16 N1\"\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3102 0.4323 0.1204 1.0000\n Ce Ce2 1.0000 0.8103 0.6882 0.1204 1.0000\n Ce Ce3 1.0000 0.4397 0.3177 0.3796 1.0000\n Ce Ce4 1.0000 0.9398 0.0618 0.3796 1.0000\n Ce Ce5 1.0000 0.5677 0.6898 0.8796 1.0000\n Ce Ce6 1.0000 0.3118 0.1897 0.8796 1.0000\n Ce Ce7 1.0000 0.6823 0.5603 0.6204 1.0000\n Ce Ce8 1.0000 0.9382 0.0602 0.6204 1.0000\n Se Se1 1.0000 0.4144 0.3750 0.2500 1.0000\n Se Se2 1.0000 0.8356 0.8750 0.2500 1.0000\n Se Se3 1.0000 0.6250 0.5856 0.7500 1.0000\n Se Se4 1.0000 0.1250 0.1644 0.7500 1.0000\n Se Se5 1.0000 0.5524 0.5524 0.1049 1.0000\n Se Se6 1.0000 0.6976 0.1976 0.3951 1.0000\n Se Se7 1.0000 0.4476 0.4476 0.8951 1.0000\n Se Se8 1.0000 0.8024 0.3024 0.6049 1.0000\n Se Se9 1.0000 0.0685 0.5685 0.1371 1.0000\n Se Se10 1.0000 0.1815 0.1815 0.3629 1.0000\n Se Se11 1.0000 0.4315 0.9315 0.8629 1.0000\n Se Se12 1.0000 0.8185 0.8185 0.6371 1.0000\n Se Se13 1.0000 0.7836 0.7836 0.0000 1.0000\n Se Se14 1.0000 0.2164 0.2164 0.0000 1.0000\n Se Se15 1.0000 0.0336 0.9664 0.5000 1.0000\n Se Se16 1.0000 0.4664 0.5336 0.5000 1.0000\n N N1 1.0000 0.6779 0.6287 0.2666 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 2 and 7 that are 1.1000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Er2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ni2Sn\n_chemical_formula_sum 'Er4 Ni4 Sn2'\n_cell_volume 189.8586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.6739 0.1739 0.5000 1\n Er Er1 1 0.3261 0.8261 0.5000 1\n Er Er2 1 0.1739 0.3261 0.5000 1\n Er Er3 1 0.8261 0.6739 0.5000 1\n Ni Ni4 1 0.8791 0.3791 0.0000 1\n Ni Ni5 1 0.1209 0.6209 -0.0000 1\n Ni Ni6 1 0.3791 0.1209 0.0000 1\n Ni Ni7 1 0.6209 0.8791 -0.0000 1\n Sn Sn8 1 0.5000 0.5000 -0.0000 1\n Sn Sn9 1 -0.0000 -0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Ni4Sn2O\n_chemical_formula_sum \"Er4 Ni4 Sn2 O1\"\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.6739 0.1739 0.5000 1.0000\n Er Er2 1.0000 0.3261 0.8261 0.5000 1.0000\n Er Er3 1.0000 0.1739 0.3261 0.5000 1.0000\n Er Er4 1.0000 0.8261 0.6739 0.5000 1.0000\n Ni Ni1 1.0000 0.8791 0.3791 0.0000 1.0000\n Ni Ni2 1.0000 0.1209 0.6209 0.0000 1.0000\n Ni Ni3 1.0000 0.3791 0.1209 0.0000 1.0000\n Ni Ni4 1.0000 0.6209 0.8791 0.0000 1.0000\n Sn Sn1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sn Sn2 1.0000 1.0000 1.0000 0.0000 1.0000\n O O1 1.0000 0.2636 0.4371 0.3996 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 0 and 8 that are 8.6400 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCd2\n_chemical_formula_sum 'Mg4 Cd8'\n_cell_volume 253.9127\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0576 0.2500 1\n Mg Mg1 1 0.0000 0.4424 0.7500 1\n Mg Mg2 1 0.0000 0.5576 0.2500 1\n Mg Mg3 1 0.5000 0.9424 0.7500 1\n Cd Cd4 1 0.5000 0.3918 0.2500 1\n Cd Cd5 1 -0.0000 0.2210 0.2500 1\n Cd Cd6 1 0.5000 0.2790 0.7500 1\n Cd Cd7 1 -0.0000 0.1082 0.7500 1\n Cd Cd8 1 -0.0000 0.8918 0.2500 1\n Cd Cd9 1 0.5000 0.7210 0.2500 1\n Cd Cd10 1 0.0000 0.7790 0.7500 1\n Cd Cd11 1 0.5000 0.6082 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cd8Tb\n_chemical_formula_sum \"Mg4 Cd8 Tb1\"\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0576 0.2500 1.0000\n Mg Mg2 1.0000 0.0000 0.4424 0.7500 1.0000\n Mg Mg3 1.0000 0.0000 0.5576 0.2500 1.0000\n Mg Mg4 1.0000 0.5000 0.9424 0.7500 1.0000\n Cd Cd1 1.0000 0.5000 0.3918 0.2500 1.0000\n Cd Cd2 1.0000 0.0000 0.2210 0.2500 1.0000\n Cd Cd3 1.0000 0.5000 0.2790 0.7500 1.0000\n Cd Cd4 1.0000 0.0000 0.1082 0.7500 1.0000\n Cd Cd5 1.0000 0.0000 0.8918 0.2500 1.0000\n Cd Cd6 1.0000 0.5000 0.7210 0.2500 1.0000\n Cd Cd7 1.0000 0.0000 0.7790 0.7500 1.0000\n Cd Cd8 1.0000 0.5000 0.6082 0.7500 1.0000\n Tb Tb1 1.0000 0.1811 0.5896 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 8 and 2 that are 3.7100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2CdGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CdGe2\n_chemical_formula_sum 'Sm4 Cd2 Ge4'\n_cell_volume 235.3831\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6794 0.1794 0.5000 1\n Sm Sm1 1 0.3206 0.8206 0.5000 1\n Sm Sm2 1 0.1794 0.3206 0.5000 1\n Sm Sm3 1 0.8206 0.6794 0.5000 1\n Cd Cd4 1 0.5000 0.5000 0.0000 1\n Cd Cd5 1 -0.0000 -0.0000 0.0000 1\n Ge Ge6 1 0.1196 0.6196 0.0000 1\n Ge Ge7 1 0.8804 0.3804 -0.0000 1\n Ge Ge8 1 0.6196 0.8804 0.0000 1\n Ge Ge9 1 0.3804 0.1196 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4Cd2Ge4Lu\n_chemical_formula_sum \"Sm4 Cd2 Ge4 Lu1\"\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.6794 0.1794 0.5000 1.0000\n Sm Sm2 1.0000 0.3206 0.8206 0.5000 1.0000\n Sm Sm3 1.0000 0.1794 0.3206 0.5000 1.0000\n Sm Sm4 1.0000 0.8206 0.6794 0.5000 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.1196 0.6196 0.0000 1.0000\n Ge Ge2 1.0000 0.8804 0.3804 0.0000 1.0000\n Ge Ge3 1.0000 0.6196 0.8804 0.0000 1.0000\n Ge Ge4 1.0000 0.3804 0.1196 0.0000 1.0000\n Lu Lu1 1.0000 0.3328 0.5156 0.3258 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 0 and 6 that are 2.2100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_LaSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSnPd\n_chemical_formula_sum 'La4 Sn4 Pd4'\n_cell_volume 289.3391\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.4843 0.2000 1\n La La1 1 0.7500 0.9843 0.3000 1\n La La2 1 0.2500 0.5157 0.8000 1\n La La3 1 0.2500 0.0157 0.7000 1\n Sn Sn4 1 0.7500 0.3162 0.5860 1\n Sn Sn5 1 0.7500 0.8162 0.9140 1\n Sn Sn6 1 0.2500 0.6838 0.4140 1\n Sn Sn7 1 0.2500 0.1838 0.0860 1\n Pd Pd8 1 0.7500 0.2024 0.9138 1\n Pd Pd9 1 0.7500 0.7024 0.5862 1\n Pd Pd10 1 0.2500 0.7976 0.0862 1\n Pd Pd11 1 0.2500 0.2976 0.4138 1\n", + "output": "data_image0\n_chemical_formula_structural La4Sn4Pd4Al\n_chemical_formula_sum \"La4 Sn4 Pd4 Al1\"\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.4843 0.2000 1.0000\n La La2 1.0000 0.7500 0.9843 0.3000 1.0000\n La La3 1.0000 0.2500 0.5157 0.8000 1.0000\n La La4 1.0000 0.2500 0.0157 0.7000 1.0000\n Sn Sn1 1.0000 0.7500 0.3162 0.5860 1.0000\n Sn Sn2 1.0000 0.7500 0.8162 0.9140 1.0000\n Sn Sn3 1.0000 0.2500 0.6838 0.4140 1.0000\n Sn Sn4 1.0000 0.2500 0.1838 0.0860 1.0000\n Pd Pd1 1.0000 0.7500 0.2024 0.9138 1.0000\n Pd Pd2 1.0000 0.7500 0.7024 0.5862 1.0000\n Pd Pd3 1.0000 0.2500 0.7976 0.0862 1.0000\n Pd Pd4 1.0000 0.2500 0.2976 0.4138 1.0000\n Al Al1 1.0000 0.4143 0.6182 0.3437 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 2 and 6 that are 1.3400 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Y3(CuSn)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3(CuSn)4\n_chemical_formula_sum 'Y3 Cu4 Sn4'\n_cell_volume 226.3550\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 -0.0000 0.5000 1\n Y Y1 1 0.8683 0.8683 0.0000 1\n Y Y2 1 0.1317 0.1317 -0.0000 1\n Cu Cu3 1 0.4844 0.6714 0.8130 1\n Cu Cu4 1 0.8583 0.6714 0.1870 1\n Cu Cu5 1 0.1417 0.3286 0.8130 1\n Cu Cu6 1 0.5156 0.3286 0.1870 1\n Sn Sn7 1 0.2837 0.7837 0.5000 1\n Sn Sn8 1 0.7163 0.2163 0.5000 1\n Sn Sn9 1 0.7976 0.5000 0.2976 1\n Sn Sn10 1 0.2024 0.5000 0.7024 1\n", + "output": "data_image0\n_chemical_formula_structural Y3Cu4Sn4Na\n_chemical_formula_sum \"Y3 Cu4 Sn4 Na1\"\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y2 1.0000 0.8683 0.8683 0.0000 1.0000\n Y Y3 1.0000 0.1317 0.1317 0.0000 1.0000\n Cu Cu1 1.0000 0.4844 0.6714 0.8130 1.0000\n Cu Cu2 1.0000 0.8583 0.6714 0.1870 1.0000\n Cu Cu3 1.0000 0.1417 0.3286 0.8130 1.0000\n Cu Cu4 1.0000 0.5156 0.3286 0.1870 1.0000\n Sn Sn1 1.0000 0.2837 0.7837 0.5000 1.0000\n Sn Sn2 1.0000 0.7163 0.2163 0.5000 1.0000\n Sn Sn3 1.0000 0.7976 0.5000 0.2976 1.0000\n Sn Sn4 1.0000 0.2024 0.5000 0.7024 1.0000\n Na Na1 1.0000 0.2948 0.2154 0.0794 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 5 and 2 that are 4.7900 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Er2Ga8Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Fe\n_chemical_formula_sum 'Er2 Ga8 Fe1'\n_cell_volume 199.1183\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.6959 1\n Er Er1 1 0.0000 0.0000 0.3041 1\n Ga Ga2 1 0.5000 0.0000 0.8849 1\n Ga Ga3 1 0.0000 0.5000 0.8849 1\n Ga Ga4 1 0.5000 0.0000 0.1151 1\n Ga Ga5 1 0.0000 0.5000 0.1151 1\n Ga Ga6 1 0.5000 0.0000 0.5000 1\n Ga Ga7 1 0.0000 0.5000 0.5000 1\n Ga Ga8 1 0.5000 0.5000 0.6991 1\n Ga Ga9 1 0.5000 0.5000 0.3009 1\n Fe Fe10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er2Ga8FePt\n_chemical_formula_sum \"Er2 Ga8 Fe1 Pt1\"\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.0000 0.6959 1.0000\n Er Er2 1.0000 0.0000 0.0000 0.3041 1.0000\n Ga Ga1 1.0000 0.5000 0.0000 0.8849 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.8849 1.0000\n Ga Ga3 1.0000 0.5000 0.0000 0.1151 1.0000\n Ga Ga4 1.0000 0.0000 0.5000 0.1151 1.0000\n Ga Ga5 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga7 1.0000 0.5000 0.5000 0.6991 1.0000\n Ga Ga8 1.0000 0.5000 0.5000 0.3009 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt1 1.0000 0.2659 0.2341 0.5245 1.0000\n" + }, + { + "action_prompt": "Insert Be between atoms at indices 8 and 6 that are 0.2500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_NbCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCr2\n_chemical_formula_sum 'Nb4 Cr8'\n_cell_volume 166.4895\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4410 1\n Nb Nb1 1 0.6667 0.3333 0.5590 1\n Nb Nb2 1 0.6667 0.3333 0.9410 1\n Nb Nb3 1 0.3333 0.6667 0.0590 1\n Cr Cr4 1 -0.0000 0.0000 0.5000 1\n Cr Cr5 1 -0.0000 0.0000 0.0000 1\n Cr Cr6 1 0.8304 0.1696 0.2500 1\n Cr Cr7 1 0.8304 0.6608 0.2500 1\n Cr Cr8 1 0.3392 0.1696 0.2500 1\n Cr Cr9 1 0.1696 0.8304 0.7500 1\n Cr Cr10 1 0.1696 0.3392 0.7500 1\n Cr Cr11 1 0.6608 0.8304 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Cr8Be\n_chemical_formula_sum \"Nb4 Cr8 Be1\"\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3333 0.6667 0.4410 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.5590 1.0000\n Nb Nb3 1.0000 0.6667 0.3333 0.9410 1.0000\n Nb Nb4 1.0000 0.3333 0.6667 0.0590 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr3 1.0000 0.8304 0.1696 0.2500 1.0000\n Cr Cr4 1.0000 0.8304 0.6608 0.2500 1.0000\n Cr Cr5 1.0000 0.3392 0.1696 0.2500 1.0000\n Cr Cr6 1.0000 0.1696 0.8304 0.7500 1.0000\n Cr Cr7 1.0000 0.1696 0.3392 0.7500 1.0000\n Cr Cr8 1.0000 0.6608 0.8304 0.7500 1.0000\n Be Be1 1.0000 0.3898 0.1696 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 9 and 5 that are 2.5300 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_CeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAsS\n_chemical_formula_sum 'Ce4 As4 S4'\n_cell_volume 276.1083\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.7374 0.2500 0.8540 1\n Ce Ce1 1 0.7626 0.2500 0.3540 1\n Ce Ce2 1 0.2626 0.7500 0.1460 1\n Ce Ce3 1 0.2374 0.7500 0.6460 1\n As As4 1 0.7039 0.7500 0.5020 1\n As As5 1 0.7961 0.7500 0.0020 1\n As As6 1 0.2961 0.2500 0.4980 1\n As As7 1 0.2039 0.2500 -0.0020 1\n S S8 1 0.7435 0.2500 0.6854 1\n S S9 1 0.7565 0.2500 0.1854 1\n S S10 1 0.2565 0.7500 0.3146 1\n S S11 1 0.2435 0.7500 0.8146 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4As4S4P\n_chemical_formula_sum \"Ce4 As4 S4 P1\"\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.7374 0.2500 0.8540 1.0000\n Ce Ce2 1.0000 0.7626 0.2500 0.3540 1.0000\n Ce Ce3 1.0000 0.2626 0.7500 0.1460 1.0000\n Ce Ce4 1.0000 0.2374 0.7500 0.6460 1.0000\n As As1 1.0000 0.7039 0.7500 0.5020 1.0000\n As As2 1.0000 0.7961 0.7500 0.0020 1.0000\n As As3 1.0000 0.2961 0.2500 0.4980 1.0000\n As As4 1.0000 0.2039 0.2500 0.9980 1.0000\n S S1 1.0000 0.7435 0.2500 0.6854 1.0000\n S S2 1.0000 0.7565 0.2500 0.1854 1.0000\n S S3 1.0000 0.2565 0.7500 0.3146 1.0000\n S S4 1.0000 0.2435 0.7500 0.8146 1.0000\n P P1 1.0000 0.7831 0.5857 0.0623 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 2 and 1 that are 3.9600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_NpSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSb2\n_chemical_formula_sum 'Np4 Sb8'\n_cell_volume 326.4705\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.3607 0.3607 0.8923 1\n Np Np1 1 0.6393 0.6393 0.1077 1\n Np Np2 1 0.1393 0.1393 0.3923 1\n Np Np3 1 0.8607 0.8607 0.6077 1\n Sb Sb4 1 0.3598 0.3598 0.5695 1\n Sb Sb5 1 0.6402 0.6402 0.4305 1\n Sb Sb6 1 0.1402 0.1402 0.0695 1\n Sb Sb7 1 0.8598 0.8598 0.9305 1\n Sb Sb8 1 0.3724 0.8724 0.7500 1\n Sb Sb9 1 0.1276 0.6276 0.2500 1\n Sb Sb10 1 0.6276 0.1276 0.2500 1\n Sb Sb11 1 0.8724 0.3724 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Np4Sb8Ni\n_chemical_formula_sum \"Np4 Sb8 Ni1\"\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.3607 0.3607 0.8923 1.0000\n Np Np2 1.0000 0.6393 0.6393 0.1077 1.0000\n Np Np3 1.0000 0.1393 0.1393 0.3923 1.0000\n Np Np4 1.0000 0.8607 0.8607 0.6077 1.0000\n Sb Sb1 1.0000 0.3598 0.3598 0.5695 1.0000\n Sb Sb2 1.0000 0.6402 0.6402 0.4305 1.0000\n Sb Sb3 1.0000 0.1402 0.1402 0.0695 1.0000\n Sb Sb4 1.0000 0.8598 0.8598 0.9305 1.0000\n Sb Sb5 1.0000 0.3724 0.8724 0.7500 1.0000\n Sb Sb6 1.0000 0.1276 0.6276 0.2500 1.0000\n Sb Sb7 1.0000 0.6276 0.1276 0.2500 1.0000\n Sb Sb8 1.0000 0.8724 0.3724 0.7500 1.0000\n Ni Ni1 1.0000 0.4811 0.4811 0.1978 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 9 and 3 that are 1.5200 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 247.2217\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9971 0.5310 0.8717 1\n Cr Cr1 1 0.4971 0.4690 0.1283 1\n Cr Cr2 1 0.4971 0.9690 0.3717 1\n Cr Cr3 1 0.9971 0.0310 0.6283 1\n N N4 1 0.2613 0.4976 0.9991 1\n N N5 1 0.7613 0.5024 0.0009 1\n N N6 1 0.7613 0.0024 0.4991 1\n N N7 1 0.2613 0.9976 0.5009 1\n N N8 1 0.4916 0.6914 0.2766 1\n N N9 1 0.9916 0.3086 0.7234 1\n N N10 1 0.9916 0.8086 0.7766 1\n N N11 1 0.4916 0.1914 0.2234 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4N8Cd\n_chemical_formula_sum \"Cr4 N8 Cd1\"\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.9971 0.5310 0.8717 1.0000\n Cr Cr2 1.0000 0.4971 0.4690 0.1283 1.0000\n Cr Cr3 1.0000 0.4971 0.9690 0.3717 1.0000\n Cr Cr4 1.0000 0.9971 0.0310 0.6283 1.0000\n N N1 1.0000 0.2613 0.4976 0.9991 1.0000\n N N2 1.0000 0.7613 0.5024 0.0009 1.0000\n N N3 1.0000 0.7613 0.0024 0.4991 1.0000\n N N4 1.0000 0.2613 0.9976 0.5009 1.0000\n N N5 1.0000 0.4916 0.6914 0.2766 1.0000\n N N6 1.0000 0.9916 0.3086 0.7234 1.0000\n N N7 1.0000 0.9916 0.8086 0.7766 1.0000\n N N8 1.0000 0.4916 0.1914 0.2234 1.0000\n Cd Cd1 1.0000 0.9964 0.0657 0.6402 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 10 and 15 that are 3.9400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg14CdC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CdC\n_chemical_formula_sum 'Mg14 Cd1 C1'\n_cell_volume 347.9765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8391 0.1609 0.0000 1\n Mg Mg1 1 0.3382 0.6618 0.0000 1\n Mg Mg2 1 0.3674 0.1160 0.5000 1\n Mg Mg3 1 0.3240 0.1594 0.0000 1\n Mg Mg4 1 0.8840 0.6326 0.5000 1\n Mg Mg5 1 0.8406 0.6760 0.0000 1\n Mg Mg6 1 0.1809 0.3669 0.2887 1\n Mg Mg7 1 0.1809 0.3669 0.7113 1\n Mg Mg8 1 0.6331 0.8191 0.2887 1\n Mg Mg9 1 0.6331 0.8191 0.7113 1\n Mg Mg10 1 0.6621 0.3379 0.2448 1\n Mg Mg11 1 0.6621 0.3379 0.7552 1\n Mg Mg12 1 0.1667 0.8333 0.2590 1\n Mg Mg13 1 0.1667 0.8333 0.7410 1\n Cd Cd14 1 0.8482 0.1518 0.5000 1\n C C15 1 0.2731 0.7269 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14CdCFe\n_chemical_formula_sum \"Mg14 Cd1 C1 Fe1\"\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8391 0.1609 0.0000 1.0000\n Mg Mg2 1.0000 0.3382 0.6618 0.0000 1.0000\n Mg Mg3 1.0000 0.3674 0.1160 0.5000 1.0000\n Mg Mg4 1.0000 0.3240 0.1594 0.0000 1.0000\n Mg Mg5 1.0000 0.8840 0.6326 0.5000 1.0000\n Mg Mg6 1.0000 0.8406 0.6760 0.0000 1.0000\n Mg Mg7 1.0000 0.1809 0.3669 0.2887 1.0000\n Mg Mg8 1.0000 0.1809 0.3669 0.7113 1.0000\n Mg Mg9 1.0000 0.6331 0.8191 0.2887 1.0000\n Mg Mg10 1.0000 0.6331 0.8191 0.7113 1.0000\n Mg Mg11 1.0000 0.6621 0.3379 0.2448 1.0000\n Mg Mg12 1.0000 0.6621 0.3379 0.7552 1.0000\n Mg Mg13 1.0000 0.1667 0.8333 0.2590 1.0000\n Mg Mg14 1.0000 0.1667 0.8333 0.7410 1.0000\n Cd Cd1 1.0000 0.8482 0.1518 0.5000 1.0000\n C C1 1.0000 0.2731 0.7269 0.5000 1.0000\n Fe Fe1 1.0000 0.3478 0.6522 0.4510 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 12 and 14 that are 2.5200 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_CaSnS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnS3\n_chemical_formula_sum 'Ca4 Sn4 S12'\n_cell_volume 514.5443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2234 0.3416 0.8760 1\n Ca Ca1 1 0.2766 0.6584 0.3760 1\n Ca Ca2 1 0.7234 0.1584 0.1240 1\n Ca Ca3 1 0.7766 0.8416 0.6240 1\n Sn Sn4 1 0.7126 0.8250 0.9066 1\n Sn Sn5 1 0.7874 0.1750 0.4066 1\n Sn Sn6 1 0.2126 0.6750 0.0934 1\n Sn Sn7 1 0.2874 0.3250 0.5934 1\n S S8 1 0.2382 0.7729 0.9261 1\n S S9 1 0.2618 0.2271 0.4261 1\n S S10 1 0.7382 0.7271 0.0739 1\n S S11 1 0.7618 0.2729 0.5739 1\n S S12 1 0.7514 0.5886 0.7844 1\n S S13 1 0.7486 0.4114 0.2844 1\n S S14 1 0.2514 0.9114 0.2156 1\n S S15 1 0.2486 0.0886 0.7156 1\n S S16 1 0.7302 0.1791 0.9166 1\n S S17 1 0.7698 0.8209 0.4166 1\n S S18 1 0.2302 0.3209 0.0834 1\n S S19 1 0.2698 0.6791 0.5834 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Sn4S12He\n_chemical_formula_sum \"Ca4 Sn4 S12 He1\"\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2234 0.3416 0.8760 1.0000\n Ca Ca2 1.0000 0.2766 0.6584 0.3760 1.0000\n Ca Ca3 1.0000 0.7234 0.1584 0.1240 1.0000\n Ca Ca4 1.0000 0.7766 0.8416 0.6240 1.0000\n Sn Sn1 1.0000 0.7126 0.8250 0.9066 1.0000\n Sn Sn2 1.0000 0.7874 0.1750 0.4066 1.0000\n Sn Sn3 1.0000 0.2126 0.6750 0.0934 1.0000\n Sn Sn4 1.0000 0.2874 0.3250 0.5934 1.0000\n S S1 1.0000 0.2382 0.7729 0.9261 1.0000\n S S2 1.0000 0.2618 0.2271 0.4261 1.0000\n S S3 1.0000 0.7382 0.7271 0.0739 1.0000\n S S4 1.0000 0.7618 0.2729 0.5739 1.0000\n S S5 1.0000 0.7514 0.5886 0.7844 1.0000\n S S6 1.0000 0.7486 0.4114 0.2844 1.0000\n S S7 1.0000 0.2514 0.9114 0.2156 1.0000\n S S8 1.0000 0.2486 0.0886 0.7156 1.0000\n S S9 1.0000 0.7302 0.1791 0.9166 1.0000\n S S10 1.0000 0.7698 0.8209 0.4166 1.0000\n S S11 1.0000 0.2302 0.3209 0.0834 1.0000\n S S12 1.0000 0.2698 0.6791 0.5834 1.0000\n He He1 1.0000 0.6092 0.6804 0.6226 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 25 and 24 that are 4.5500 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn7O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn7O16\n_chemical_formula_sum 'Li9 Mn7 O16'\n_cell_volume 299.4884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5505 0.8791 0.6849 1\n Li Li1 1 0.8125 0.3749 0.4369 1\n Li Li2 1 0.0397 0.8807 0.1790 1\n Li Li3 1 0.1875 0.6251 0.5631 1\n Li Li4 1 0.4495 0.1209 0.3151 1\n Li Li5 1 0.7008 0.6414 0.0658 1\n Li Li6 1 0.2992 0.3586 0.9342 1\n Li Li7 1 0.9603 0.1193 0.8210 1\n Li Li8 1 0.0000 0.0000 0.0000 1\n Mn Mn9 1 0.6291 0.7574 0.8804 1\n Mn Mn10 1 0.3709 0.2425 0.1196 1\n Mn Mn11 1 0.8787 0.2521 0.6258 1\n Mn Mn12 1 0.1213 0.7479 0.3742 1\n Mn Mn13 1 0.5000 0.0000 0.5000 1\n Mn Mn14 1 0.7313 0.5036 0.2462 1\n Mn Mn15 1 0.2687 0.4964 0.7538 1\n O O16 1 0.1406 0.7918 0.7932 1\n O O17 1 0.3196 0.2981 0.5318 1\n O O18 1 0.5667 0.7989 0.2838 1\n O O19 1 0.7011 0.5509 0.6597 1\n O O20 1 0.9437 0.0484 0.4064 1\n O O21 1 0.1863 0.5480 0.1568 1\n O O22 1 0.8694 0.3064 0.0441 1\n O O23 1 0.4756 0.0402 0.9021 1\n O O24 1 0.0563 0.9516 0.5936 1\n O O25 1 0.2989 0.4491 0.3403 1\n O O26 1 0.5244 0.9598 0.0979 1\n O O27 1 0.6804 0.7019 0.4682 1\n O O28 1 0.8594 0.2082 0.2068 1\n O O29 1 0.1306 0.6936 0.9559 1\n O O30 1 0.8137 0.4520 0.8432 1\n O O31 1 0.4333 0.2011 0.7162 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn7O16Db\n_chemical_formula_sum \"Li9 Mn7 O16 Db1\"\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5505 0.8791 0.6849 1.0000\n Li Li2 1.0000 0.8125 0.3749 0.4369 1.0000\n Li Li3 1.0000 0.0397 0.8807 0.1790 1.0000\n Li Li4 1.0000 0.1875 0.6251 0.5631 1.0000\n Li Li5 1.0000 0.4495 0.1209 0.3151 1.0000\n Li Li6 1.0000 0.7008 0.6414 0.0658 1.0000\n Li Li7 1.0000 0.2992 0.3586 0.9342 1.0000\n Li Li8 1.0000 0.9603 0.1193 0.8210 1.0000\n Li Li9 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.6291 0.7574 0.8804 1.0000\n Mn Mn2 1.0000 0.3709 0.2425 0.1196 1.0000\n Mn Mn3 1.0000 0.8787 0.2521 0.6258 1.0000\n Mn Mn4 1.0000 0.1213 0.7479 0.3742 1.0000\n Mn Mn5 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn6 1.0000 0.7313 0.5036 0.2462 1.0000\n Mn Mn7 1.0000 0.2687 0.4964 0.7538 1.0000\n O O1 1.0000 0.1406 0.7918 0.7932 1.0000\n O O2 1.0000 0.3196 0.2981 0.5318 1.0000\n O O3 1.0000 0.5667 0.7989 0.2838 1.0000\n O O4 1.0000 0.7011 0.5509 0.6597 1.0000\n O O5 1.0000 0.9437 0.0484 0.4064 1.0000\n O O6 1.0000 0.1863 0.5480 0.1568 1.0000\n O O7 1.0000 0.8694 0.3064 0.0441 1.0000\n O O8 1.0000 0.4756 0.0402 0.9021 1.0000\n O O9 1.0000 0.0563 0.9516 0.5936 1.0000\n O O10 1.0000 0.2989 0.4491 0.3403 1.0000\n O O11 1.0000 0.5244 0.9598 0.0979 1.0000\n O O12 1.0000 0.6804 0.7019 0.4682 1.0000\n O O13 1.0000 0.8594 0.2082 0.2068 1.0000\n O O14 1.0000 0.1306 0.6936 0.9559 1.0000\n O O15 1.0000 0.8137 0.4520 0.8432 1.0000\n O O16 1.0000 0.4333 0.2011 0.7162 1.0000\n Db Db1 1.0000 0.0847 0.8927 0.5639 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 18 and 21 that are 3.6900 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 288.6005\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.9954 0.7467 1\n Li Li1 1 0.5000 0.0003 0.2558 1\n Li Li2 1 0.0000 0.7451 0.7417 1\n Li Li3 1 0.0000 0.7454 0.2622 1\n Li Li4 1 0.5000 0.4977 0.7375 1\n Li Li5 1 0.5000 0.5055 0.2598 1\n Li Li6 1 0.0000 0.2625 0.7401 1\n Li Li7 1 0.0000 0.2518 0.2550 1\n Li Li8 1 0.0000 0.4987 0.5041 1\n Mn Mn9 1 0.0000 0.0014 0.0001 1\n Mn Mn10 1 0.5000 0.2558 0.5045 1\n Co Co11 1 0.0000 0.9950 0.4989 1\n Co Co12 1 0.5000 0.7438 0.9995 1\n Co Co13 1 0.5000 0.7350 0.4919 1\n Co Co14 1 0.0000 0.4947 0.0005 1\n Co Co15 1 0.5000 0.2571 0.9999 1\n O O16 1 0.5000 0.1085 0.8874 1\n O O17 1 0.5000 0.1254 0.3894 1\n O O18 1 0.0000 0.8756 0.8904 1\n O O19 1 0.0000 0.8709 0.3863 1\n O O20 1 0.5000 0.6212 0.8855 1\n O O21 1 0.5000 0.6351 0.3776 1\n O O22 1 0.0000 0.3711 0.8810 1\n O O23 1 0.0000 0.3608 0.3913 1\n O O24 1 0.5000 0.8834 0.6133 1\n O O25 1 0.5000 0.8894 0.1112 1\n O O26 1 0.0000 0.6366 0.6136 1\n O O27 1 0.0000 0.6353 0.1143 1\n O O28 1 0.5000 0.3619 0.6170 1\n O O29 1 0.5000 0.3822 0.1215 1\n O O30 1 0.0000 0.1341 0.6115 1\n O O31 1 0.0000 0.1232 0.1105 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Bi\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Bi1\"\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.9954 0.7467 1.0000\n Li Li2 1.0000 0.5000 0.0003 0.2558 1.0000\n Li Li3 1.0000 0.0000 0.7451 0.7417 1.0000\n Li Li4 1.0000 0.0000 0.7454 0.2622 1.0000\n Li Li5 1.0000 0.5000 0.4977 0.7375 1.0000\n Li Li6 1.0000 0.5000 0.5055 0.2598 1.0000\n Li Li7 1.0000 0.0000 0.2625 0.7401 1.0000\n Li Li8 1.0000 0.0000 0.2518 0.2550 1.0000\n Li Li9 1.0000 0.0000 0.4987 0.5041 1.0000\n Mn Mn1 1.0000 0.0000 0.0014 0.0001 1.0000\n Mn Mn2 1.0000 0.5000 0.2558 0.5045 1.0000\n Co Co1 1.0000 0.0000 0.9950 0.4989 1.0000\n Co Co2 1.0000 0.5000 0.7438 0.9995 1.0000\n Co Co3 1.0000 0.5000 0.7350 0.4919 1.0000\n Co Co4 1.0000 0.0000 0.4947 0.0005 1.0000\n Co Co5 1.0000 0.5000 0.2571 0.9999 1.0000\n O O1 1.0000 0.5000 0.1085 0.8874 1.0000\n O O2 1.0000 0.5000 0.1254 0.3894 1.0000\n O O3 1.0000 0.0000 0.8756 0.8904 1.0000\n O O4 1.0000 0.0000 0.8709 0.3863 1.0000\n O O5 1.0000 0.5000 0.6212 0.8855 1.0000\n O O6 1.0000 0.5000 0.6351 0.3776 1.0000\n O O7 1.0000 0.0000 0.3711 0.8810 1.0000\n O O8 1.0000 0.0000 0.3608 0.3913 1.0000\n O O9 1.0000 0.5000 0.8834 0.6133 1.0000\n O O10 1.0000 0.5000 0.8894 0.1112 1.0000\n O O11 1.0000 0.0000 0.6366 0.6136 1.0000\n O O12 1.0000 0.0000 0.6353 0.1143 1.0000\n O O13 1.0000 0.5000 0.3619 0.6170 1.0000\n O O14 1.0000 0.5000 0.3822 0.1215 1.0000\n O O15 1.0000 0.0000 0.1341 0.6115 1.0000\n O O16 1.0000 0.0000 0.1232 0.1105 1.0000\n Bi Bi1 1.0000 0.2751 0.7433 0.6083 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 9 and 13 that are 10.0500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.5147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6902 0.6902 0.9324 1\n Li Li1 1 0.0684 0.0684 0.8042 1\n Li Li2 1 0.4352 0.4352 0.6819 1\n Li Li3 1 0.3089 0.3089 0.0647 1\n Li Li4 1 0.9373 0.9373 0.1915 1\n Li Li5 1 0.5623 0.5623 0.3165 1\n Li Li6 1 0.8120 0.8120 0.5654 1\n Li Li7 1 0.1869 0.1869 0.4403 1\n Li Li8 1 0.7469 0.7469 0.7496 1\n Mn Mn9 1 0.0001 0.0001 0.9996 1\n Mn Mn10 1 0.3665 0.3665 0.8711 1\n Co Co11 1 0.1346 0.1346 0.6313 1\n Co Co12 1 0.5047 0.5047 0.5034 1\n Co Co13 1 0.8786 0.8786 0.3768 1\n Co Co14 1 0.2513 0.2513 0.2519 1\n Co Co15 1 0.6281 0.6281 0.1270 1\n O O16 1 0.5209 0.5209 0.9151 1\n O O17 1 0.9025 0.9025 0.7947 1\n O O18 1 0.2706 0.2706 0.6520 1\n O O19 1 0.1520 0.1520 0.0382 1\n O O20 1 0.7775 0.7775 0.1612 1\n O O21 1 0.4022 0.4022 0.2848 1\n O O22 1 0.6469 0.6469 0.5333 1\n O O23 1 0.0267 0.0267 0.4100 1\n O O24 1 0.8483 0.8483 0.9596 1\n O O25 1 0.2291 0.2291 0.8481 1\n O O26 1 0.5927 0.5927 0.7119 1\n O O27 1 0.4724 0.4724 0.0838 1\n O O28 1 0.0977 0.0977 0.2113 1\n O O29 1 0.7246 0.7246 0.3363 1\n O O30 1 0.9729 0.9729 0.5888 1\n O O31 1 0.3512 0.3512 0.4633 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Hf\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Hf1\"\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6902 0.6902 0.9324 1.0000\n Li Li2 1.0000 0.0684 0.0684 0.8042 1.0000\n Li Li3 1.0000 0.4352 0.4352 0.6819 1.0000\n Li Li4 1.0000 0.3089 0.3089 0.0647 1.0000\n Li Li5 1.0000 0.9373 0.9373 0.1915 1.0000\n Li Li6 1.0000 0.5623 0.5623 0.3165 1.0000\n Li Li7 1.0000 0.8120 0.8120 0.5654 1.0000\n Li Li8 1.0000 0.1869 0.1869 0.4403 1.0000\n Li Li9 1.0000 0.7469 0.7469 0.7496 1.0000\n Mn Mn1 1.0000 0.0001 0.0001 0.9996 1.0000\n Mn Mn2 1.0000 0.3665 0.3665 0.8711 1.0000\n Co Co1 1.0000 0.1346 0.1346 0.6313 1.0000\n Co Co2 1.0000 0.5047 0.5047 0.5034 1.0000\n Co Co3 1.0000 0.8786 0.8786 0.3768 1.0000\n Co Co4 1.0000 0.2513 0.2513 0.2519 1.0000\n Co Co5 1.0000 0.6281 0.6281 0.1270 1.0000\n O O1 1.0000 0.5209 0.5209 0.9151 1.0000\n O O2 1.0000 0.9025 0.9025 0.7947 1.0000\n O O3 1.0000 0.2706 0.2706 0.6520 1.0000\n O O4 1.0000 0.1520 0.1520 0.0382 1.0000\n O O5 1.0000 0.7775 0.7775 0.1612 1.0000\n O O6 1.0000 0.4022 0.4022 0.2848 1.0000\n O O7 1.0000 0.6469 0.6469 0.5333 1.0000\n O O8 1.0000 0.0267 0.0267 0.4100 1.0000\n O O9 1.0000 0.8483 0.8483 0.9596 1.0000\n O O10 1.0000 0.2291 0.2291 0.8481 1.0000\n O O11 1.0000 0.5927 0.5927 0.7119 1.0000\n O O12 1.0000 0.4724 0.4724 0.0838 1.0000\n O O13 1.0000 0.0977 0.0977 0.2113 1.0000\n O O14 1.0000 0.7246 0.7246 0.3363 1.0000\n O O15 1.0000 0.9729 0.9729 0.5888 1.0000\n O O16 1.0000 0.3512 0.3512 0.4633 1.0000\n Hf Hf1 1.0000 0.6053 0.6053 0.5705 1.0000\n" + }, + { + "action_prompt": "Insert Gd between atoms at indices 25 and 5 that are 5.4100 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.7660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6926 0.6926 0.9327 1\n Li Li1 1 0.0595 0.0595 0.8126 1\n Li Li2 1 0.4349 0.4349 0.6949 1\n Li Li3 1 0.3139 0.3139 0.0595 1\n Li Li4 1 0.9345 0.9345 0.1847 1\n Li Li5 1 0.5641 0.5641 0.3093 1\n Li Li6 1 0.8129 0.8129 0.5683 1\n Li Li7 1 0.1890 0.1890 0.4350 1\n Li Li8 1 0.3739 0.3739 0.8763 1\n Mn Mn9 1 0.9916 0.9916 0.9983 1\n Mn Mn10 1 0.5023 0.5023 0.4988 1\n Co Co11 1 0.7642 0.7642 0.7579 1\n Co Co12 1 0.1290 0.1290 0.6313 1\n Co Co13 1 0.8742 0.8742 0.3734 1\n Co Co14 1 0.2503 0.2503 0.2493 1\n Co Co15 1 0.6243 0.6243 0.1242 1\n O O16 1 0.5285 0.5285 0.9191 1\n O O17 1 0.8988 0.8988 0.7773 1\n O O18 1 0.2747 0.2747 0.6590 1\n O O19 1 0.1427 0.1427 0.0403 1\n O O20 1 0.7774 0.7774 0.1641 1\n O O21 1 0.4017 0.4017 0.2877 1\n O O22 1 0.6444 0.6444 0.5344 1\n O O23 1 0.0312 0.0312 0.4167 1\n O O24 1 0.8554 0.8554 0.9727 1\n O O25 1 0.2178 0.2178 0.8365 1\n O O26 1 0.5961 0.5961 0.7101 1\n O O27 1 0.4708 0.4708 0.0848 1\n O O28 1 0.0983 0.0983 0.2083 1\n O O29 1 0.7195 0.7195 0.3382 1\n O O30 1 0.9730 0.9730 0.5808 1\n O O31 1 0.3587 0.3587 0.4636 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Gd\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Gd1\"\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6926 0.6926 0.9327 1.0000\n Li Li2 1.0000 0.0595 0.0595 0.8126 1.0000\n Li Li3 1.0000 0.4349 0.4349 0.6949 1.0000\n Li Li4 1.0000 0.3139 0.3139 0.0595 1.0000\n Li Li5 1.0000 0.9345 0.9345 0.1847 1.0000\n Li Li6 1.0000 0.5641 0.5641 0.3093 1.0000\n Li Li7 1.0000 0.8129 0.8129 0.5683 1.0000\n Li Li8 1.0000 0.1889 0.1890 0.4350 1.0000\n Li Li9 1.0000 0.3739 0.3739 0.8763 1.0000\n Mn Mn1 1.0000 0.9916 0.9916 0.9983 1.0000\n Mn Mn2 1.0000 0.5023 0.5023 0.4988 1.0000\n Co Co1 1.0000 0.7642 0.7642 0.7579 1.0000\n Co Co2 1.0000 0.1290 0.1290 0.6313 1.0000\n Co Co3 1.0000 0.8742 0.8742 0.3734 1.0000\n Co Co4 1.0000 0.2503 0.2503 0.2493 1.0000\n Co Co5 1.0000 0.6243 0.6243 0.1242 1.0000\n O O1 1.0000 0.5285 0.5285 0.9191 1.0000\n O O2 1.0000 0.8988 0.8988 0.7773 1.0000\n O O3 1.0000 0.2747 0.2747 0.6590 1.0000\n O O4 1.0000 0.1427 0.1427 0.0403 1.0000\n O O5 1.0000 0.7774 0.7774 0.1641 1.0000\n O O6 1.0000 0.4017 0.4017 0.2877 1.0000\n O O7 1.0000 0.6444 0.6444 0.5344 1.0000\n O O8 1.0000 0.0312 0.0312 0.4167 1.0000\n O O9 1.0000 0.8554 0.8554 0.9727 1.0000\n O O10 1.0000 0.2178 0.2178 0.8365 1.0000\n O O11 1.0000 0.5961 0.5961 0.7101 1.0000\n O O12 1.0000 0.4708 0.4708 0.0848 1.0000\n O O13 1.0000 0.0983 0.0983 0.2083 1.0000\n O O14 1.0000 0.7195 0.7195 0.3382 1.0000\n O O15 1.0000 0.9730 0.9730 0.5808 1.0000\n O O16 1.0000 0.3587 0.3587 0.4636 1.0000\n Gd Gd1 1.0000 0.4241 0.4241 0.5223 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 2 and 10 that are 4.0400 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 202.2400\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1460 0.4308 0.8087 1\n Mg Mg2 1 0.8540 0.5692 0.1913 1\n Mg Mg3 1 0.0863 0.8751 0.6607 1\n Mg Mg4 1 0.9137 0.1249 0.3393 1\n Si Si5 1 0.4622 0.8289 0.3842 1\n Si Si6 1 0.5378 0.1711 0.6158 1\n Si Si7 1 0.3092 0.2385 0.1068 1\n Si Si8 1 0.2800 0.8694 0.0710 1\n Si Si9 1 0.6908 0.7615 0.8932 1\n Si Si10 1 0.7200 0.1306 0.9290 1\n", + "output": "data_image0\n_chemical_formula_structural Mg5Si6Lu\n_chemical_formula_sum \"Mg5 Si6 Lu1\"\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.1460 0.4308 0.8087 1.0000\n Mg Mg3 1.0000 0.8540 0.5692 0.1913 1.0000\n Mg Mg4 1.0000 0.0863 0.8751 0.6607 1.0000\n Mg Mg5 1.0000 0.9137 0.1249 0.3393 1.0000\n Si Si1 1.0000 0.4622 0.8289 0.3842 1.0000\n Si Si2 1.0000 0.5378 0.1711 0.6158 1.0000\n Si Si3 1.0000 0.3092 0.2385 0.1068 1.0000\n Si Si4 1.0000 0.2800 0.8694 0.0710 1.0000\n Si Si5 1.0000 0.6908 0.7615 0.8932 1.0000\n Si Si6 1.0000 0.7200 0.1306 0.9290 1.0000\n Lu Lu1 1.0000 0.7803 0.3279 0.5973 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 30 and 26 that are 5.5600 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_Y5O4F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y5O4F7\n_chemical_formula_sum 'Y10 O8 F14'\n_cell_volume 510.9003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.2037 0.2207 0.0210 1\n Y Y1 1 0.1605 0.6711 0.9393 1\n Y Y2 1 0.7248 0.3673 0.5646 1\n Y Y3 1 0.3471 0.2968 0.5149 1\n Y Y4 1 0.4780 0.9505 0.0733 1\n Y Y5 1 0.6529 0.7968 0.5149 1\n Y Y6 1 0.5220 0.4505 0.0733 1\n Y Y7 1 0.2752 0.8673 0.5646 1\n Y Y8 1 0.8395 0.1711 0.9393 1\n Y Y9 1 0.7963 0.7207 0.0210 1\n O O10 1 0.4065 0.0002 0.4061 1\n O O11 1 0.3121 0.4540 0.9281 1\n O O12 1 0.4134 0.2391 0.1701 1\n O O13 1 0.2674 0.9216 0.9241 1\n O O14 1 0.7326 0.4216 0.9241 1\n O O15 1 0.5866 0.7391 0.1701 1\n O O16 1 0.5935 0.5002 0.4061 1\n O O17 1 0.6879 0.9540 0.9281 1\n F F18 1 0.1612 0.2490 0.3423 1\n F F19 1 0.9877 0.8598 0.0776 1\n F F20 1 0.0178 0.0258 0.8030 1\n F F21 1 0.8076 0.2174 0.2697 1\n F F22 1 0.7864 0.6494 0.6714 1\n F F23 1 0.7554 0.0868 0.5995 1\n F F24 1 0.5317 0.3006 0.6953 1\n F F25 1 0.4683 0.8006 0.6953 1\n F F26 1 0.2446 0.5868 0.5995 1\n F F27 1 0.1924 0.7174 0.2697 1\n F F28 1 0.2136 0.1494 0.6714 1\n F F29 1 0.0123 0.3598 0.0776 1\n F F30 1 0.9822 0.5258 0.8030 1\n F F31 1 0.8388 0.7490 0.3423 1\n", + "output": "data_image0\n_chemical_formula_structural Y10O8F14Db\n_chemical_formula_sum \"Y10 O8 F14 Db1\"\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.2037 0.2207 0.0210 1.0000\n Y Y2 1.0000 0.1605 0.6711 0.9393 1.0000\n Y Y3 1.0000 0.7248 0.3673 0.5646 1.0000\n Y Y4 1.0000 0.3471 0.2968 0.5149 1.0000\n Y Y5 1.0000 0.4780 0.9505 0.0733 1.0000\n Y Y6 1.0000 0.6529 0.7968 0.5149 1.0000\n Y Y7 1.0000 0.5220 0.4505 0.0733 1.0000\n Y Y8 1.0000 0.2752 0.8673 0.5646 1.0000\n Y Y9 1.0000 0.8395 0.1711 0.9393 1.0000\n Y Y10 1.0000 0.7963 0.7207 0.0210 1.0000\n O O1 1.0000 0.4065 0.0002 0.4061 1.0000\n O O2 1.0000 0.3121 0.4540 0.9281 1.0000\n O O3 1.0000 0.4134 0.2391 0.1701 1.0000\n O O4 1.0000 0.2674 0.9216 0.9241 1.0000\n O O5 1.0000 0.7326 0.4216 0.9241 1.0000\n O O6 1.0000 0.5866 0.7391 0.1701 1.0000\n O O7 1.0000 0.5935 0.5002 0.4061 1.0000\n O O8 1.0000 0.6879 0.9540 0.9281 1.0000\n F F1 1.0000 0.1612 0.2490 0.3423 1.0000\n F F2 1.0000 0.9877 0.8598 0.0776 1.0000\n F F3 1.0000 0.0178 0.0258 0.8030 1.0000\n F F4 1.0000 0.8076 0.2174 0.2697 1.0000\n F F5 1.0000 0.7864 0.6494 0.6714 1.0000\n F F6 1.0000 0.7554 0.0868 0.5995 1.0000\n F F7 1.0000 0.5317 0.3006 0.6953 1.0000\n F F8 1.0000 0.4683 0.8006 0.6953 1.0000\n F F9 1.0000 0.2446 0.5868 0.5995 1.0000\n F F10 1.0000 0.1924 0.7174 0.2697 1.0000\n F F11 1.0000 0.2136 0.1494 0.6714 1.0000\n F F12 1.0000 0.0123 0.3598 0.0776 1.0000\n F F13 1.0000 0.9822 0.5258 0.8030 1.0000\n F F14 1.0000 0.8388 0.7490 0.3423 1.0000\n Db Db1 1.0000 0.4398 0.5707 0.6533 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 54 and 47 that are 2.8400 Å from 54 in the cif file.", + "input": "# generated using pymatgen\ndata_V9(P2O7)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V9(P2O7)8\n_chemical_formula_sum 'V9 P16 O56'\n_cell_volume 1130.1161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0602 0.0547 0.1867 1\n V V1 1 0.2059 0.8096 0.5729 1\n V V2 1 0.4375 0.4462 0.2987 1\n V V3 1 0.2929 0.6999 0.9323 1\n V V4 1 0.5000 0.5000 0.5000 1\n V V5 1 0.7071 0.3001 0.0677 1\n V V6 1 0.5625 0.5538 0.7013 1\n V V7 1 0.7941 0.1904 0.4271 1\n V V8 1 0.9398 0.9453 0.8133 1\n P P9 1 0.0524 0.7315 0.1710 1\n P P10 1 0.0899 0.2732 0.3709 1\n P P11 1 0.2656 0.9588 0.7702 1\n P P12 1 0.1921 0.1409 0.5242 1\n P P13 1 0.4515 0.7648 0.3414 1\n P P14 1 0.2311 0.5382 0.7291 1\n P P15 1 0.4065 0.2183 0.1326 1\n P P16 1 0.6853 0.6276 0.0148 1\n P P17 1 0.3147 0.3724 0.9852 1\n P P18 1 0.5935 0.7817 0.8674 1\n P P19 1 0.7689 0.4618 0.2709 1\n P P20 1 0.5485 0.2352 0.6586 1\n P P21 1 0.8079 0.8591 0.4758 1\n P P22 1 0.7344 0.0412 0.2298 1\n P P23 1 0.9101 0.7268 0.6291 1\n P P24 1 0.9476 0.2685 0.8290 1\n O O25 1 0.0769 0.8946 0.1205 1\n O O26 1 0.1270 0.6796 0.0566 1\n O O27 1 0.0917 0.6944 0.2629 1\n O O28 1 0.0478 0.7050 0.5425 1\n O O29 1 0.0308 0.2031 0.2899 1\n O O30 1 0.1775 0.2216 0.0379 1\n O O31 1 0.2789 0.5065 0.0092 1\n O O32 1 0.1086 0.9446 0.8376 1\n O O33 1 0.2387 0.4102 0.3098 1\n O O34 1 0.1054 0.1469 0.4482 1\n O O35 1 0.4053 0.7621 0.2498 1\n O O36 1 0.1812 0.6078 0.6516 1\n O O37 1 0.4060 0.3578 0.0547 1\n O O38 1 0.0857 0.1079 0.6537 1\n O O39 1 0.2514 0.0914 0.1946 1\n O O40 1 0.3776 0.8279 0.4424 1\n O O41 1 0.2836 0.8869 0.6670 1\n O O42 1 0.1244 0.3635 0.7895 1\n O O43 1 0.2326 0.6103 0.8261 1\n O O44 1 0.4400 0.6042 0.3997 1\n O O45 1 0.5857 0.5986 0.1471 1\n O O46 1 0.3257 0.3010 0.4729 1\n O O47 1 0.2423 0.0159 0.4948 1\n O O48 1 0.3234 0.8959 0.8449 1\n O O49 1 0.5358 0.1839 0.0509 1\n O O50 1 0.4639 0.2843 0.2161 1\n O O51 1 0.6291 0.8655 0.2928 1\n O O52 1 0.3883 0.5398 0.6538 1\n O O53 1 0.6117 0.4602 0.3462 1\n O O54 1 0.3709 0.1345 0.7072 1\n O O55 1 0.5361 0.7157 0.7839 1\n O O56 1 0.4642 0.8161 0.9491 1\n O O57 1 0.6766 0.1041 0.1551 1\n O O58 1 0.7577 0.9841 0.5052 1\n O O59 1 0.6743 0.6990 0.5271 1\n O O60 1 0.4143 0.4014 0.8529 1\n O O61 1 0.5600 0.3958 0.6003 1\n O O62 1 0.7674 0.3897 0.1739 1\n O O63 1 0.8756 0.6365 0.2105 1\n O O64 1 0.7164 0.1131 0.3330 1\n O O65 1 0.6224 0.1721 0.5576 1\n O O66 1 0.7486 0.9086 0.8054 1\n O O67 1 0.9143 0.8921 0.3463 1\n O O68 1 0.5940 0.6422 0.9453 1\n O O69 1 0.8188 0.3922 0.3484 1\n O O70 1 0.5947 0.2379 0.7502 1\n O O71 1 0.8946 0.8531 0.5518 1\n O O72 1 0.7613 0.5898 0.6902 1\n O O73 1 0.8914 0.0554 0.1624 1\n O O74 1 0.7211 0.4935 0.9909 1\n O O75 1 0.8225 0.7784 0.9621 1\n O O76 1 0.9692 0.7969 0.7101 1\n O O77 1 0.9522 0.2950 0.4575 1\n O O78 1 0.9083 0.3056 0.7371 1\n O O79 1 0.8730 0.3204 0.9434 1\n O O80 1 0.9231 0.1054 0.8795 1\n", + "output": "data_image0\n_chemical_formula_structural V9P16O56Cd\n_chemical_formula_sum \"V9 P16 O56 Cd1\"\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0602 0.0547 0.1867 1.0000\n V V2 1.0000 0.2059 0.8096 0.5729 1.0000\n V V3 1.0000 0.4375 0.4462 0.2987 1.0000\n V V4 1.0000 0.2929 0.6999 0.9323 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.7071 0.3001 0.0677 1.0000\n V V7 1.0000 0.5625 0.5538 0.7013 1.0000\n V V8 1.0000 0.7941 0.1904 0.4271 1.0000\n V V9 1.0000 0.9398 0.9453 0.8133 1.0000\n P P1 1.0000 0.0524 0.7315 0.1710 1.0000\n P P2 1.0000 0.0899 0.2732 0.3709 1.0000\n P P3 1.0000 0.2656 0.9588 0.7702 1.0000\n P P4 1.0000 0.1921 0.1409 0.5242 1.0000\n P P5 1.0000 0.4515 0.7648 0.3414 1.0000\n P P6 1.0000 0.2311 0.5382 0.7291 1.0000\n P P7 1.0000 0.4065 0.2183 0.1326 1.0000\n P P8 1.0000 0.6853 0.6276 0.0148 1.0000\n P P9 1.0000 0.3147 0.3724 0.9852 1.0000\n P P10 1.0000 0.5935 0.7817 0.8674 1.0000\n P P11 1.0000 0.7689 0.4618 0.2709 1.0000\n P P12 1.0000 0.5485 0.2352 0.6586 1.0000\n P P13 1.0000 0.8079 0.8591 0.4758 1.0000\n P P14 1.0000 0.7344 0.0412 0.2298 1.0000\n P P15 1.0000 0.9101 0.7268 0.6291 1.0000\n P P16 1.0000 0.9476 0.2685 0.8290 1.0000\n O O1 1.0000 0.0769 0.8946 0.1205 1.0000\n O O2 1.0000 0.1270 0.6796 0.0566 1.0000\n O O3 1.0000 0.0917 0.6944 0.2629 1.0000\n O O4 1.0000 0.0478 0.7050 0.5425 1.0000\n O O5 1.0000 0.0308 0.2031 0.2899 1.0000\n O O6 1.0000 0.1775 0.2216 0.0379 1.0000\n O O7 1.0000 0.2789 0.5065 0.0092 1.0000\n O O8 1.0000 0.1086 0.9446 0.8376 1.0000\n O O9 1.0000 0.2387 0.4102 0.3098 1.0000\n O O10 1.0000 0.1054 0.1469 0.4482 1.0000\n O O11 1.0000 0.4053 0.7621 0.2498 1.0000\n O O12 1.0000 0.1812 0.6078 0.6516 1.0000\n O O13 1.0000 0.4060 0.3578 0.0547 1.0000\n O O14 1.0000 0.0857 0.1079 0.6537 1.0000\n O O15 1.0000 0.2514 0.0914 0.1946 1.0000\n O O16 1.0000 0.3776 0.8279 0.4424 1.0000\n O O17 1.0000 0.2836 0.8869 0.6670 1.0000\n O O18 1.0000 0.1244 0.3635 0.7895 1.0000\n O O19 1.0000 0.2326 0.6103 0.8261 1.0000\n O O20 1.0000 0.4400 0.6042 0.3997 1.0000\n O O21 1.0000 0.5857 0.5986 0.1471 1.0000\n O O22 1.0000 0.3257 0.3010 0.4729 1.0000\n O O23 1.0000 0.2423 0.0159 0.4948 1.0000\n O O24 1.0000 0.3234 0.8959 0.8449 1.0000\n O O25 1.0000 0.5358 0.1839 0.0509 1.0000\n O O26 1.0000 0.4639 0.2843 0.2161 1.0000\n O O27 1.0000 0.6291 0.8655 0.2928 1.0000\n O O28 1.0000 0.3883 0.5398 0.6538 1.0000\n O O29 1.0000 0.6117 0.4602 0.3462 1.0000\n O O30 1.0000 0.3709 0.1345 0.7072 1.0000\n O O31 1.0000 0.5361 0.7157 0.7839 1.0000\n O O32 1.0000 0.4642 0.8161 0.9491 1.0000\n O O33 1.0000 0.6766 0.1041 0.1551 1.0000\n O O34 1.0000 0.7577 0.9841 0.5052 1.0000\n O O35 1.0000 0.6743 0.6990 0.5271 1.0000\n O O36 1.0000 0.4143 0.4014 0.8529 1.0000\n O O37 1.0000 0.5600 0.3958 0.6003 1.0000\n O O38 1.0000 0.7674 0.3897 0.1739 1.0000\n O O39 1.0000 0.8756 0.6365 0.2105 1.0000\n O O40 1.0000 0.7164 0.1131 0.3330 1.0000\n O O41 1.0000 0.6224 0.1721 0.5576 1.0000\n O O42 1.0000 0.7486 0.9086 0.8054 1.0000\n O O43 1.0000 0.9143 0.8921 0.3463 1.0000\n O O44 1.0000 0.5940 0.6422 0.9453 1.0000\n O O45 1.0000 0.8188 0.3922 0.3484 1.0000\n O O46 1.0000 0.5947 0.2379 0.7502 1.0000\n O O47 1.0000 0.8946 0.8531 0.5518 1.0000\n O O48 1.0000 0.7613 0.5898 0.6902 1.0000\n O O49 1.0000 0.8914 0.0554 0.1624 1.0000\n O O50 1.0000 0.7211 0.4935 0.9909 1.0000\n O O51 1.0000 0.8225 0.7784 0.9621 1.0000\n O O52 1.0000 0.9692 0.7969 0.7101 1.0000\n O O53 1.0000 0.9522 0.2950 0.4575 1.0000\n O O54 1.0000 0.9083 0.3056 0.7371 1.0000\n O O55 1.0000 0.8730 0.3204 0.9434 1.0000\n O O56 1.0000 0.9231 0.1054 0.8795 1.0000\n Cd Cd1 1.0000 0.2720 0.0432 0.5437 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 67 and 26 that are 4.6600 Å from 67 in the cif file.", + "input": "# generated using pymatgen\ndata_Sb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb3(PO4)4\n_chemical_formula_sum 'Sb9 P12 O48'\n_cell_volume 1032.0725\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6415 0.2741 0.1177 1\n Sb Sb1 1 0.1444 0.9047 0.5249 1\n Sb Sb2 1 0.8505 0.4233 0.8171 1\n Sb Sb3 1 0.0064 0.8272 0.8430 1\n Sb Sb4 1 0.4933 0.6799 0.1669 1\n Sb Sb5 1 0.9933 0.4956 0.4874 1\n Sb Sb6 1 0.4296 0.3314 0.8350 1\n Sb Sb7 1 0.0394 0.1468 0.1740 1\n Sb Sb8 1 0.5520 0.0100 0.4904 1\n P P9 1 0.8160 0.7939 0.6161 1\n P P10 1 0.2953 0.6762 0.3843 1\n P P11 1 0.7042 0.9816 0.2551 1\n P P12 1 0.1761 0.5284 0.7137 1\n P P13 1 0.2053 0.1948 0.4045 1\n P P14 1 0.8166 0.1292 0.9400 1\n P P15 1 0.7980 0.4954 0.2724 1\n P P16 1 0.2894 0.0217 0.7450 1\n P P17 1 0.1930 0.8470 0.0624 1\n P P18 1 0.2911 0.3701 0.0702 1\n P P19 1 0.7012 0.6496 0.9515 1\n P P20 1 0.7110 0.3143 0.5913 1\n O O21 1 0.7022 0.0336 0.3693 1\n O O22 1 0.7086 0.3222 0.7153 1\n O O23 1 0.1094 0.9810 0.7642 1\n O O24 1 0.1091 0.6500 0.4117 1\n O O25 1 0.9088 0.5915 0.2238 1\n O O26 1 0.2886 0.1933 0.7562 1\n O O27 1 0.1858 0.8300 0.9396 1\n O O28 1 0.1666 0.5125 0.5958 1\n O O29 1 0.3768 0.8280 0.0877 1\n O O30 1 0.9139 0.9145 0.5625 1\n O O31 1 0.2939 0.8515 0.4071 1\n O O32 1 0.6151 0.8317 0.2512 1\n O O33 1 0.3722 0.1907 0.4440 1\n O O34 1 0.1670 0.0190 0.0805 1\n O O35 1 0.8925 0.3411 0.5661 1\n O O36 1 0.6905 0.1453 0.5737 1\n O O37 1 0.9117 0.2321 0.8712 1\n O O38 1 0.3447 0.4980 0.7492 1\n O O39 1 0.1269 0.3518 0.1171 1\n O O40 1 0.8656 0.1678 0.0543 1\n O O41 1 0.1225 0.3467 0.4093 1\n O O42 1 0.6483 0.8226 0.5840 1\n O O43 1 0.3144 0.6665 0.2652 1\n O O44 1 0.3739 0.5221 0.0843 1\n O O45 1 0.5888 0.7043 0.8770 1\n O O46 1 0.7137 0.4721 0.9486 1\n O O47 1 0.8812 0.6409 0.5840 1\n O O48 1 0.8700 0.9727 0.9153 1\n O O49 1 0.5935 0.4094 0.5474 1\n O O50 1 0.8872 0.6795 0.9235 1\n O O51 1 0.0921 0.0915 0.4637 1\n O O52 1 0.6742 0.6888 0.0674 1\n O O53 1 0.8769 0.9738 0.2212 1\n O O54 1 0.4146 0.9472 0.7993 1\n O O55 1 0.8091 0.5003 0.3945 1\n O O56 1 0.0841 0.7523 0.1140 1\n O O57 1 0.4070 0.5948 0.4451 1\n O O58 1 0.3958 0.2523 0.1156 1\n O O59 1 0.1249 0.6836 0.7493 1\n O O60 1 0.6120 0.5220 0.2425 1\n O O61 1 0.2706 0.3483 0.9516 1\n O O62 1 0.6070 0.0853 0.1887 1\n O O63 1 0.6409 0.1542 0.9389 1\n O O64 1 0.8368 0.8123 0.7343 1\n O O65 1 0.0721 0.4108 0.7621 1\n O O66 1 0.8058 0.3249 0.2431 1\n O O67 1 0.2049 0.1412 0.2901 1\n O O68 1 0.3017 0.9980 0.6224 1\n", + "output": "data_image0\n_chemical_formula_structural Sb9P12O48Ru\n_chemical_formula_sum \"Sb9 P12 O48 Ru1\"\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6415 0.2741 0.1177 1.0000\n Sb Sb2 1.0000 0.1444 0.9047 0.5249 1.0000\n Sb Sb3 1.0000 0.8505 0.4233 0.8171 1.0000\n Sb Sb4 1.0000 0.0064 0.8272 0.8430 1.0000\n Sb Sb5 1.0000 0.4933 0.6799 0.1669 1.0000\n Sb Sb6 1.0000 0.9933 0.4956 0.4874 1.0000\n Sb Sb7 1.0000 0.4296 0.3314 0.8350 1.0000\n Sb Sb8 1.0000 0.0394 0.1468 0.1740 1.0000\n Sb Sb9 1.0000 0.5520 0.0100 0.4904 1.0000\n P P1 1.0000 0.8160 0.7939 0.6161 1.0000\n P P2 1.0000 0.2953 0.6762 0.3843 1.0000\n P P3 1.0000 0.7042 0.9816 0.2551 1.0000\n P P4 1.0000 0.1761 0.5284 0.7137 1.0000\n P P5 1.0000 0.2053 0.1948 0.4045 1.0000\n P P6 1.0000 0.8166 0.1292 0.9400 1.0000\n P P7 1.0000 0.7980 0.4954 0.2724 1.0000\n P P8 1.0000 0.2894 0.0217 0.7450 1.0000\n P P9 1.0000 0.1930 0.8470 0.0624 1.0000\n P P10 1.0000 0.2911 0.3701 0.0702 1.0000\n P P11 1.0000 0.7012 0.6496 0.9515 1.0000\n P P12 1.0000 0.7110 0.3143 0.5913 1.0000\n O O1 1.0000 0.7022 0.0336 0.3693 1.0000\n O O2 1.0000 0.7086 0.3222 0.7153 1.0000\n O O3 1.0000 0.1094 0.9810 0.7642 1.0000\n O O4 1.0000 0.1091 0.6500 0.4117 1.0000\n O O5 1.0000 0.9088 0.5915 0.2238 1.0000\n O O6 1.0000 0.2886 0.1933 0.7562 1.0000\n O O7 1.0000 0.1858 0.8300 0.9396 1.0000\n O O8 1.0000 0.1666 0.5125 0.5958 1.0000\n O O9 1.0000 0.3768 0.8280 0.0877 1.0000\n O O10 1.0000 0.9139 0.9145 0.5625 1.0000\n O O11 1.0000 0.2939 0.8515 0.4071 1.0000\n O O12 1.0000 0.6151 0.8317 0.2512 1.0000\n O O13 1.0000 0.3722 0.1907 0.4440 1.0000\n O O14 1.0000 0.1670 0.0190 0.0805 1.0000\n O O15 1.0000 0.8925 0.3411 0.5661 1.0000\n O O16 1.0000 0.6905 0.1453 0.5737 1.0000\n O O17 1.0000 0.9117 0.2321 0.8712 1.0000\n O O18 1.0000 0.3447 0.4980 0.7492 1.0000\n O O19 1.0000 0.1269 0.3518 0.1171 1.0000\n O O20 1.0000 0.8656 0.1678 0.0543 1.0000\n O O21 1.0000 0.1225 0.3467 0.4093 1.0000\n O O22 1.0000 0.6483 0.8226 0.5840 1.0000\n O O23 1.0000 0.3144 0.6665 0.2652 1.0000\n O O24 1.0000 0.3739 0.5221 0.0843 1.0000\n O O25 1.0000 0.5888 0.7043 0.8770 1.0000\n O O26 1.0000 0.7137 0.4721 0.9486 1.0000\n O O27 1.0000 0.8812 0.6409 0.5840 1.0000\n O O28 1.0000 0.8700 0.9727 0.9153 1.0000\n O O29 1.0000 0.5935 0.4094 0.5474 1.0000\n O O30 1.0000 0.8872 0.6795 0.9235 1.0000\n O O31 1.0000 0.0921 0.0915 0.4637 1.0000\n O O32 1.0000 0.6742 0.6888 0.0674 1.0000\n O O33 1.0000 0.8769 0.9738 0.2212 1.0000\n O O34 1.0000 0.4146 0.9472 0.7993 1.0000\n O O35 1.0000 0.8091 0.5003 0.3945 1.0000\n O O36 1.0000 0.0841 0.7523 0.1140 1.0000\n O O37 1.0000 0.4070 0.5948 0.4451 1.0000\n O O38 1.0000 0.3958 0.2523 0.1156 1.0000\n O O39 1.0000 0.1249 0.6836 0.7493 1.0000\n O O40 1.0000 0.6120 0.5220 0.2425 1.0000\n O O41 1.0000 0.2706 0.3483 0.9516 1.0000\n O O42 1.0000 0.6070 0.0853 0.1887 1.0000\n O O43 1.0000 0.6409 0.1542 0.9389 1.0000\n O O44 1.0000 0.8368 0.8123 0.7343 1.0000\n O O45 1.0000 0.0721 0.4108 0.7621 1.0000\n O O46 1.0000 0.8058 0.3249 0.2431 1.0000\n O O47 1.0000 0.2049 0.1412 0.2901 1.0000\n O O48 1.0000 0.3017 0.9980 0.6224 1.0000\n Ru Ru1 1.0000 0.2682 0.1806 0.6427 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 47 and 41 that are 3.0700 Å from 47 in the cif file.", + "input": "# generated using pymatgen\ndata_NbFe7(PO4)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFe7(PO4)12\n_chemical_formula_sum 'Nb1 Fe7 P12 O48'\n_cell_volume 957.6713\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7471 0.4651 0.6181 1\n Fe Fe1 1 0.2506 0.9641 0.6192 1\n Fe Fe2 1 0.2525 0.5329 0.3824 1\n Fe Fe3 1 0.2484 0.0349 0.1188 1\n Fe Fe4 1 0.2496 0.4646 0.8817 1\n Fe Fe5 1 0.7510 0.5376 0.1191 1\n Fe Fe6 1 0.7521 0.9633 0.8808 1\n Fe Fe7 1 0.7500 0.0384 0.3807 1\n P P8 1 0.0344 0.2479 0.4985 1\n P P9 1 0.4696 0.7497 0.0004 1\n P P10 1 0.5309 0.2505 0.0008 1\n P P11 1 0.9687 0.7512 0.4987 1\n P P12 1 0.1081 0.3938 0.1442 1\n P P13 1 0.1103 0.1064 0.8562 1\n P P14 1 0.3850 0.6053 0.6459 1\n P P15 1 0.3887 0.8942 0.3554 1\n P P16 1 0.6102 0.1027 0.6440 1\n P P17 1 0.6103 0.3939 0.3526 1\n P P18 1 0.8920 0.6094 0.8582 1\n P P19 1 0.8895 0.8946 0.1448 1\n O O20 1 0.0653 0.6545 0.4222 1\n O O21 1 0.0658 0.8402 0.5806 1\n O O22 1 0.0637 0.9111 0.1437 1\n O O23 1 0.0646 0.5906 0.8615 1\n O O24 1 0.1283 0.1426 0.5703 1\n O O25 1 0.1398 0.3514 0.4340 1\n O O26 1 0.1789 0.4464 0.0363 1\n O O27 1 0.1769 0.0553 0.9658 1\n O O28 1 0.1478 0.2264 0.1637 1\n O O29 1 0.1477 0.2746 0.8372 1\n O O30 1 0.1734 0.4951 0.2338 1\n O O31 1 0.1827 0.0055 0.7690 1\n O O32 1 0.3200 0.9969 0.2686 1\n O O33 1 0.3115 0.5046 0.7312 1\n O O34 1 0.3554 0.7743 0.6645 1\n O O35 1 0.3505 0.7266 0.3347 1\n O O36 1 0.3291 0.5601 0.5323 1\n O O37 1 0.3231 0.9399 0.4667 1\n O O38 1 0.3653 0.8520 0.0682 1\n O O39 1 0.3711 0.6448 0.9302 1\n O O40 1 0.4362 0.0922 0.6403 1\n O O41 1 0.4376 0.4131 0.3473 1\n O O42 1 0.4331 0.1563 0.0793 1\n O O43 1 0.4356 0.3422 0.9195 1\n O O44 1 0.5654 0.6583 0.0817 1\n O O45 1 0.5674 0.8432 0.9216 1\n O O46 1 0.5610 0.5810 0.6509 1\n O O47 1 0.5623 0.9135 0.3579 1\n O O48 1 0.6287 0.3550 0.0718 1\n O O49 1 0.6353 0.1479 0.9332 1\n O O50 1 0.6768 0.0590 0.5333 1\n O O51 1 0.6670 0.4372 0.4687 1\n O O52 1 0.6496 0.2273 0.3313 1\n O O53 1 0.6521 0.2728 0.6659 1\n O O54 1 0.6893 0.4987 0.2715 1\n O O55 1 0.6768 0.0027 0.7326 1\n O O56 1 0.8188 0.9963 0.2318 1\n O O57 1 0.8271 0.5079 0.7642 1\n O O58 1 0.8530 0.7267 0.1651 1\n O O59 1 0.8535 0.7746 0.8334 1\n O O60 1 0.8190 0.5561 0.9640 1\n O O61 1 0.8250 0.9427 0.0340 1\n O O62 1 0.8604 0.6469 0.5649 1\n O O63 1 0.8692 0.8575 0.4317 1\n O O64 1 0.9366 0.0894 0.8575 1\n O O65 1 0.9343 0.4086 0.1385 1\n O O66 1 0.9377 0.1559 0.4182 1\n O O67 1 0.9310 0.3436 0.5747 1\n", + "output": "data_image0\n_chemical_formula_structural NbFe7P12O48Xe\n_chemical_formula_sum \"Nb1 Fe7 P12 O48 Xe1\"\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7471 0.4651 0.6181 1.0000\n Fe Fe1 1.0000 0.2506 0.9641 0.6192 1.0000\n Fe Fe2 1.0000 0.2525 0.5329 0.3824 1.0000\n Fe Fe3 1.0000 0.2484 0.0349 0.1188 1.0000\n Fe Fe4 1.0000 0.2496 0.4646 0.8817 1.0000\n Fe Fe5 1.0000 0.7510 0.5376 0.1191 1.0000\n Fe Fe6 1.0000 0.7521 0.9633 0.8808 1.0000\n Fe Fe7 1.0000 0.7500 0.0384 0.3807 1.0000\n P P1 1.0000 0.0344 0.2479 0.4985 1.0000\n P P2 1.0000 0.4696 0.7497 0.0004 1.0000\n P P3 1.0000 0.5309 0.2505 0.0008 1.0000\n P P4 1.0000 0.9687 0.7512 0.4987 1.0000\n P P5 1.0000 0.1081 0.3938 0.1442 1.0000\n P P6 1.0000 0.1103 0.1064 0.8562 1.0000\n P P7 1.0000 0.3850 0.6053 0.6459 1.0000\n P P8 1.0000 0.3887 0.8942 0.3554 1.0000\n P P9 1.0000 0.6102 0.1027 0.6440 1.0000\n P P10 1.0000 0.6103 0.3939 0.3526 1.0000\n P P11 1.0000 0.8920 0.6094 0.8582 1.0000\n P P12 1.0000 0.8895 0.8946 0.1448 1.0000\n O O1 1.0000 0.0653 0.6545 0.4222 1.0000\n O O2 1.0000 0.0658 0.8402 0.5806 1.0000\n O O3 1.0000 0.0637 0.9111 0.1437 1.0000\n O O4 1.0000 0.0646 0.5906 0.8615 1.0000\n O O5 1.0000 0.1283 0.1426 0.5703 1.0000\n O O6 1.0000 0.1398 0.3514 0.4340 1.0000\n O O7 1.0000 0.1789 0.4464 0.0363 1.0000\n O O8 1.0000 0.1769 0.0553 0.9658 1.0000\n O O9 1.0000 0.1478 0.2264 0.1637 1.0000\n O O10 1.0000 0.1477 0.2746 0.8372 1.0000\n O O11 1.0000 0.1734 0.4951 0.2338 1.0000\n O O12 1.0000 0.1827 0.0055 0.7690 1.0000\n O O13 1.0000 0.3200 0.9969 0.2686 1.0000\n O O14 1.0000 0.3115 0.5046 0.7312 1.0000\n O O15 1.0000 0.3554 0.7743 0.6645 1.0000\n O O16 1.0000 0.3505 0.7266 0.3347 1.0000\n O O17 1.0000 0.3291 0.5601 0.5323 1.0000\n O O18 1.0000 0.3231 0.9399 0.4667 1.0000\n O O19 1.0000 0.3653 0.8520 0.0682 1.0000\n O O20 1.0000 0.3711 0.6448 0.9302 1.0000\n O O21 1.0000 0.4362 0.0922 0.6403 1.0000\n O O22 1.0000 0.4376 0.4131 0.3473 1.0000\n O O23 1.0000 0.4331 0.1563 0.0793 1.0000\n O O24 1.0000 0.4356 0.3422 0.9195 1.0000\n O O25 1.0000 0.5654 0.6583 0.0817 1.0000\n O O26 1.0000 0.5674 0.8432 0.9216 1.0000\n O O27 1.0000 0.5610 0.5810 0.6509 1.0000\n O O28 1.0000 0.5623 0.9135 0.3579 1.0000\n O O29 1.0000 0.6287 0.3550 0.0718 1.0000\n O O30 1.0000 0.6353 0.1479 0.9332 1.0000\n O O31 1.0000 0.6768 0.0590 0.5333 1.0000\n O O32 1.0000 0.6670 0.4372 0.4687 1.0000\n O O33 1.0000 0.6496 0.2273 0.3313 1.0000\n O O34 1.0000 0.6521 0.2728 0.6659 1.0000\n O O35 1.0000 0.6893 0.4987 0.2715 1.0000\n O O36 1.0000 0.6768 0.0027 0.7326 1.0000\n O O37 1.0000 0.8188 0.9963 0.2318 1.0000\n O O38 1.0000 0.8271 0.5079 0.7642 1.0000\n O O39 1.0000 0.8530 0.7267 0.1651 1.0000\n O O40 1.0000 0.8535 0.7746 0.8334 1.0000\n O O41 1.0000 0.8190 0.5561 0.9640 1.0000\n O O42 1.0000 0.8250 0.9427 0.0340 1.0000\n O O43 1.0000 0.8604 0.6469 0.5649 1.0000\n O O44 1.0000 0.8692 0.8575 0.4317 1.0000\n O O45 1.0000 0.9366 0.0894 0.8575 1.0000\n O O46 1.0000 0.9342 0.4086 0.1385 1.0000\n O O47 1.0000 0.9377 0.1559 0.4182 1.0000\n O O48 1.0000 0.9310 0.3436 0.5747 1.0000\n Xe Xe1 1.0000 0.4784 0.5766 0.3507 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 8 and 4 that are 2.5300 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CO3\n_chemical_formula_sum 'Na4 C2 O6'\n_cell_volume 151.6785\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Na Na1 1 0.0000 0.0000 0.5000 1\n Na Na2 1 0.6738 0.3476 0.7713 1\n Na Na3 1 0.3262 0.6524 0.2287 1\n C C4 1 0.6697 0.3393 0.2452 1\n C C5 1 0.3303 0.6607 0.7548 1\n O O6 1 0.8145 0.2022 0.2604 1\n O O7 1 0.3877 0.2022 0.2604 1\n O O8 1 0.1855 0.7978 0.7396 1\n O O9 1 0.6123 0.7978 0.7396 1\n O O10 1 0.8075 0.6150 0.2117 1\n O O11 1 0.1925 0.3850 0.7883 1\n", + "output": "data_image0\n_chemical_formula_structural Na4C2O6B\n_chemical_formula_sum \"Na4 C2 O6 B1\"\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na2 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na3 1.0000 0.6738 0.3476 0.7713 1.0000\n Na Na4 1.0000 0.3262 0.6524 0.2287 1.0000\n C C1 1.0000 0.6697 0.3393 0.2452 1.0000\n C C2 1.0000 0.3303 0.6607 0.7548 1.0000\n O O1 1.0000 0.8145 0.2022 0.2604 1.0000\n O O2 1.0000 0.3877 0.2022 0.2604 1.0000\n O O3 1.0000 0.1855 0.7978 0.7396 1.0000\n O O4 1.0000 0.6123 0.7978 0.7396 1.0000\n O O5 1.0000 0.8075 0.6150 0.2117 1.0000\n O O6 1.0000 0.1925 0.3850 0.7883 1.0000\n B B1 1.0000 0.4217 0.5742 0.4985 1.0000\n" + }, + { + "action_prompt": "Insert Cn between atoms at indices 10 and 11 that are 2.4500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 120.7974\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.2630 0.0846 1\n Mg Mg1 1 0.2500 0.7630 0.4154 1\n Mg Mg2 1 0.7500 0.7370 0.9154 1\n Mg Mg3 1 0.7500 0.2370 0.5846 1\n F F4 1 0.2500 0.8756 0.0999 1\n F F5 1 0.2500 0.3756 0.4001 1\n F F6 1 0.7500 0.1244 0.9001 1\n F F7 1 0.7500 0.6244 0.5999 1\n F F8 1 0.2500 0.5142 0.8586 1\n F F9 1 0.2500 0.0142 0.6414 1\n F F10 1 0.7500 0.4858 0.1414 1\n F F11 1 0.7500 0.9858 0.3586 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4F8Cn\n_chemical_formula_sum \"Mg4 F8 Cn1\"\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2500 0.2630 0.0846 1.0000\n Mg Mg2 1.0000 0.2500 0.7630 0.4154 1.0000\n Mg Mg3 1.0000 0.7500 0.7370 0.9154 1.0000\n Mg Mg4 1.0000 0.7500 0.2370 0.5846 1.0000\n F F1 1.0000 0.2500 0.8756 0.0999 1.0000\n F F2 1.0000 0.2500 0.3756 0.4001 1.0000\n F F3 1.0000 0.7500 0.1244 0.9001 1.0000\n F F4 1.0000 0.7500 0.6244 0.5999 1.0000\n F F5 1.0000 0.2500 0.5142 0.8586 1.0000\n F F6 1.0000 0.2500 0.0142 0.6414 1.0000\n F F7 1.0000 0.7500 0.4858 0.1414 1.0000\n F F8 1.0000 0.7500 0.9858 0.3586 1.0000\n Cn Cn1 1.0000 0.7500 0.8913 0.3176 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 3 and 8 that are 2.1700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_POsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural POsS\n_chemical_formula_sum 'P4 Os4 S4'\n_cell_volume 182.2419\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1229 0.8497 0.8744 1\n P P1 1 0.6229 0.1503 0.6256 1\n P P2 1 0.8771 0.1503 0.1256 1\n P P3 1 0.3771 0.8497 0.3744 1\n Os Os4 1 0.4971 0.7271 0.7924 1\n Os Os5 1 0.9971 0.2729 0.7076 1\n Os Os6 1 0.5029 0.2729 0.2076 1\n Os Os7 1 0.0029 0.7271 0.2924 1\n S S8 1 0.8779 0.6633 0.6915 1\n S S9 1 0.3779 0.3367 0.8085 1\n S S10 1 0.1221 0.3367 0.3085 1\n S S11 1 0.6221 0.6633 0.1915 1\n", + "output": "data_image0\n_chemical_formula_structural P4Os4S4Ge\n_chemical_formula_sum \"P4 Os4 S4 Ge1\"\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.1229 0.8497 0.8744 1.0000\n P P2 1.0000 0.6229 0.1503 0.6256 1.0000\n P P3 1.0000 0.8771 0.1503 0.1256 1.0000\n P P4 1.0000 0.3771 0.8497 0.3744 1.0000\n Os Os1 1.0000 0.4971 0.7271 0.7924 1.0000\n Os Os2 1.0000 0.9971 0.2729 0.7076 1.0000\n Os Os3 1.0000 0.5029 0.2729 0.2076 1.0000\n Os Os4 1.0000 0.0029 0.7271 0.2924 1.0000\n S S1 1.0000 0.8779 0.6633 0.6915 1.0000\n S S2 1.0000 0.3779 0.3367 0.8085 1.0000\n S S3 1.0000 0.1221 0.3367 0.3085 1.0000\n S S4 1.0000 0.6221 0.6633 0.1915 1.0000\n Ge Ge1 1.0000 0.6976 0.7304 0.5773 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 4 and 1 that are 1.1300 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_ErZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnPt\n_chemical_formula_sum 'Er4 Zn4 Pt4'\n_cell_volume 226.6697\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.0454 0.3147 1\n Er Er1 1 0.2500 0.5454 0.1853 1\n Er Er2 1 0.7500 0.9546 0.6853 1\n Er Er3 1 0.7500 0.4546 0.8147 1\n Zn Zn4 1 0.2500 0.6343 0.5632 1\n Zn Zn5 1 0.2500 0.1343 0.9368 1\n Zn Zn6 1 0.7500 0.3657 0.4368 1\n Zn Zn7 1 0.7500 0.8657 0.0632 1\n Pt Pt8 1 0.2500 0.2490 0.6226 1\n Pt Pt9 1 0.2500 0.7490 0.8774 1\n Pt Pt10 1 0.7500 0.7510 0.3774 1\n Pt Pt11 1 0.7500 0.2510 0.1226 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Zn4Pt4Cl\n_chemical_formula_sum \"Er4 Zn4 Pt4 Cl1\"\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.2500 0.0454 0.3147 1.0000\n Er Er2 1.0000 0.2500 0.5454 0.1853 1.0000\n Er Er3 1.0000 0.7500 0.9546 0.6853 1.0000\n Er Er4 1.0000 0.7500 0.4546 0.8147 1.0000\n Zn Zn1 1.0000 0.2500 0.6343 0.5632 1.0000\n Zn Zn2 1.0000 0.2500 0.1343 0.9368 1.0000\n Zn Zn3 1.0000 0.7500 0.3657 0.4368 1.0000\n Zn Zn4 1.0000 0.7500 0.8657 0.0632 1.0000\n Pt Pt1 1.0000 0.2500 0.2490 0.6226 1.0000\n Pt Pt2 1.0000 0.2500 0.7490 0.8774 1.0000\n Pt Pt3 1.0000 0.7500 0.7510 0.3774 1.0000\n Pt Pt4 1.0000 0.7500 0.2510 0.1226 1.0000\n Cl Cl1 1.0000 0.2500 0.6023 0.4272 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 0 and 5 that are 0.6500 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8BiO3\n_chemical_formula_sum 'Li8 Bi1 O3'\n_cell_volume 149.3973\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2753 0.2753 0.2753 1\n Li Li1 1 0.7247 0.7247 0.2753 1\n Li Li2 1 0.7247 0.2753 0.7247 1\n Li Li3 1 0.2753 0.7247 0.7247 1\n Li Li4 1 0.2753 0.2753 0.7247 1\n Li Li5 1 0.7247 0.7247 0.7247 1\n Li Li6 1 0.7247 0.2753 0.2753 1\n Li Li7 1 0.2753 0.7247 0.2753 1\n Bi Bi8 1 0.0000 0.0000 0.0000 1\n O O9 1 0.0000 0.5000 0.5000 1\n O O10 1 0.5000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Li8BiO3Th\n_chemical_formula_sum \"Li8 Bi1 O3 Th1\"\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2753 0.2753 0.2753 1.0000\n Li Li2 1.0000 0.7247 0.7247 0.2753 1.0000\n Li Li3 1.0000 0.7247 0.2753 0.7247 1.0000\n Li Li4 1.0000 0.2753 0.7247 0.7247 1.0000\n Li Li5 1.0000 0.2753 0.2753 0.7247 1.0000\n Li Li6 1.0000 0.7247 0.7247 0.7247 1.0000\n Li Li7 1.0000 0.7247 0.2753 0.2753 1.0000\n Li Li8 1.0000 0.2753 0.7247 0.2753 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O3 1.0000 0.5000 0.0000 0.5000 1.0000\n Th Th1 1.0000 0.3463 0.3463 0.3463 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 4 and 11 that are 0.8400 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_GdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNi4B\n_chemical_formula_sum 'Gd2 Ni8 B2'\n_cell_volume 151.2362\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Gd Gd1 1 0.0000 0.0000 0.5000 1\n Ni Ni2 1 0.6667 0.3333 0.0000 1\n Ni Ni3 1 0.3333 0.6667 0.0000 1\n Ni Ni4 1 0.5000 0.5000 0.7073 1\n Ni Ni5 1 0.5000 0.0000 0.7073 1\n Ni Ni6 1 0.0000 0.5000 0.7073 1\n Ni Ni7 1 0.5000 0.5000 0.2927 1\n Ni Ni8 1 0.5000 0.0000 0.2927 1\n Ni Ni9 1 0.0000 0.5000 0.2927 1\n B B10 1 0.6667 0.3333 0.5000 1\n B B11 1 0.3333 0.6667 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Gd2Ni8B2Bi\n_chemical_formula_sum \"Gd2 Ni8 B2 Bi1\"\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni1 1.0000 0.6667 0.3333 0.0000 1.0000\n Ni Ni2 1.0000 0.3333 0.6667 0.0000 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.7073 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.7073 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.7073 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.2927 1.0000\n Ni Ni7 1.0000 0.5000 0.0000 0.2927 1.0000\n Ni Ni8 1.0000 0.0000 0.5000 0.2927 1.0000\n B B1 1.0000 0.6667 0.3333 0.5000 1.0000\n B B2 1.0000 0.3333 0.6667 0.5000 1.0000\n Bi Bi1 1.0000 0.4315 0.5685 0.6222 1.0000\n" + }, + { + "action_prompt": "Insert Tc between atoms at indices 5 and 3 that are 3.4400 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 123.3772\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5042 0.7452 0.7508 1\n V V1 1 0.0042 0.7548 0.2492 1\n V V2 1 0.4958 0.2548 0.2492 1\n V V3 1 0.9958 0.2452 0.7508 1\n O O4 1 0.2983 0.4009 0.8998 1\n O O5 1 0.7983 0.0991 0.1002 1\n O O6 1 0.7017 0.5991 0.1002 1\n O O7 1 0.2017 0.9009 0.8998 1\n O O8 1 0.7986 0.6009 0.5992 1\n O O9 1 0.2986 0.8991 0.4008 1\n O O10 1 0.2014 0.3991 0.4008 1\n O O11 1 0.7014 0.1009 0.5992 1\n", + "output": "data_image0\n_chemical_formula_structural V4O8Tc\n_chemical_formula_sum \"V4 O8 Tc1\"\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5042 0.7452 0.7508 1.0000\n V V2 1.0000 0.0042 0.7548 0.2492 1.0000\n V V3 1.0000 0.4958 0.2548 0.2492 1.0000\n V V4 1.0000 0.9958 0.2452 0.7508 1.0000\n O O1 1.0000 0.2983 0.4009 0.8998 1.0000\n O O2 1.0000 0.7983 0.0991 0.1002 1.0000\n O O3 1.0000 0.7017 0.5991 0.1002 1.0000\n O O4 1.0000 0.2017 0.9009 0.8998 1.0000\n O O5 1.0000 0.7986 0.6009 0.5992 1.0000\n O O6 1.0000 0.2986 0.8991 0.4008 1.0000\n O O7 1.0000 0.2014 0.3991 0.4008 1.0000\n O O8 1.0000 0.7014 0.1009 0.5992 1.0000\n Tc Tc1 1.0000 0.9680 0.2247 0.6594 1.0000\n" + }, + { + "action_prompt": "Insert Gd between atoms at indices 10 and 7 that are 3.2900 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_TaRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRh2\n_chemical_formula_sum 'Ta4 Rh8'\n_cell_volume 180.6999\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.7500 0.1639 0.6027 1\n Ta Ta1 1 0.7500 0.6639 0.8973 1\n Ta Ta2 1 0.2500 0.8361 0.3973 1\n Ta Ta3 1 0.2500 0.3361 0.1027 1\n Rh Rh4 1 0.7500 0.1473 0.9262 1\n Rh Rh5 1 0.7500 0.6473 0.5738 1\n Rh Rh6 1 0.2500 0.8527 0.0739 1\n Rh Rh7 1 0.2500 0.3527 0.4261 1\n Rh Rh8 1 0.7500 0.0875 0.2682 1\n Rh Rh9 1 0.7500 0.5875 0.2318 1\n Rh Rh10 1 0.2500 0.9125 0.7318 1\n Rh Rh11 1 0.2500 0.4125 0.7682 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Rh8Gd\n_chemical_formula_sum \"Ta4 Rh8 Gd1\"\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.7500 0.1639 0.6027 1.0000\n Ta Ta2 1.0000 0.7500 0.6639 0.8973 1.0000\n Ta Ta3 1.0000 0.2500 0.8361 0.3973 1.0000\n Ta Ta4 1.0000 0.2500 0.3361 0.1027 1.0000\n Rh Rh1 1.0000 0.7500 0.1473 0.9262 1.0000\n Rh Rh2 1.0000 0.7500 0.6473 0.5738 1.0000\n Rh Rh3 1.0000 0.2500 0.8527 0.0739 1.0000\n Rh Rh4 1.0000 0.2500 0.3527 0.4261 1.0000\n Rh Rh5 1.0000 0.7500 0.0875 0.2682 1.0000\n Rh Rh6 1.0000 0.7500 0.5875 0.2318 1.0000\n Rh Rh7 1.0000 0.2500 0.9125 0.7318 1.0000\n Rh Rh8 1.0000 0.2500 0.4125 0.7682 1.0000\n Gd Gd1 1.0000 0.2500 0.4478 0.4781 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 3 and 10 that are 9.6600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2In8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2In8Co\n_chemical_formula_sum 'Pr2 In8 Co1'\n_cell_volume 273.7589\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.6954 1\n Pr Pr1 1 0.0000 0.0000 0.3046 1\n In In2 1 0.5000 0.0000 0.8836 1\n In In3 1 0.0000 0.5000 0.8836 1\n In In4 1 0.5000 0.0000 0.1164 1\n In In5 1 0.0000 0.5000 0.1164 1\n In In6 1 0.5000 0.0000 0.5000 1\n In In7 1 0.0000 0.5000 0.5000 1\n In In8 1 0.5000 0.5000 0.6975 1\n In In9 1 0.5000 0.5000 0.3025 1\n Co Co10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2In8CoDy\n_chemical_formula_sum \"Pr2 In8 Co1 Dy1\"\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.0000 0.6954 1.0000\n Pr Pr2 1.0000 0.0000 0.0000 0.3046 1.0000\n In In1 1.0000 0.5000 0.0000 0.8836 1.0000\n In In2 1.0000 0.0000 0.5000 0.8836 1.0000\n In In3 1.0000 0.5000 0.0000 0.1164 1.0000\n In In4 1.0000 0.0000 0.5000 0.1164 1.0000\n In In5 1.0000 0.5000 0.0000 0.5000 1.0000\n In In6 1.0000 0.0000 0.5000 0.5000 1.0000\n In In7 1.0000 0.5000 0.5000 0.6975 1.0000\n In In8 1.0000 0.5000 0.5000 0.3025 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Dy Dy1 1.0000 0.0000 0.0684 0.1208 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 9 and 7 that are 7.8400 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_NdSbSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSbSe\n_chemical_formula_sum 'Nd4 Sb4 Se4'\n_cell_volume 326.7317\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7500 0.2344 0.8521 1\n Nd Nd1 1 0.7500 0.2656 0.3521 1\n Nd Nd2 1 0.2500 0.7656 0.1479 1\n Nd Nd3 1 0.2500 0.7344 0.6479 1\n Sb Sb4 1 0.2500 0.2338 0.5007 1\n Sb Sb5 1 0.2500 0.2662 0.0007 1\n Sb Sb6 1 0.7500 0.7662 0.4993 1\n Sb Sb7 1 0.7500 0.7338 0.9993 1\n Se Se8 1 0.7500 0.2360 0.6866 1\n Se Se9 1 0.7500 0.2640 0.1866 1\n Se Se10 1 0.2500 0.7640 0.3134 1\n Se Se11 1 0.2500 0.7360 0.8134 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Sb4Se4Hg\n_chemical_formula_sum \"Nd4 Sb4 Se4 Hg1\"\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7500 0.2344 0.8521 1.0000\n Nd Nd2 1.0000 0.7500 0.2656 0.3521 1.0000\n Nd Nd3 1.0000 0.2500 0.7656 0.1479 1.0000\n Nd Nd4 1.0000 0.2500 0.7344 0.6479 1.0000\n Sb Sb1 1.0000 0.2500 0.2338 0.5007 1.0000\n Sb Sb2 1.0000 0.2500 0.2662 0.0007 1.0000\n Sb Sb3 1.0000 0.7500 0.7662 0.4993 1.0000\n Sb Sb4 1.0000 0.7500 0.7338 0.9993 1.0000\n Se Se1 1.0000 0.7500 0.2360 0.6866 1.0000\n Se Se2 1.0000 0.7500 0.2640 0.1866 1.0000\n Se Se3 1.0000 0.2500 0.7640 0.3134 1.0000\n Se Se4 1.0000 0.2500 0.7360 0.8134 1.0000\n Hg Hg1 1.0000 0.7500 0.5090 0.6105 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 6 and 7 that are 6.1000 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6PClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6PClO5\n_chemical_formula_sum 'Li6 P1 Cl1 O5'\n_cell_volume 144.9078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9828 0.5172 0.9828 1\n Li Li1 1 0.5172 0.9828 0.9828 1\n Li Li2 1 0.5172 0.5172 0.9828 1\n Li Li3 1 0.5172 0.9828 0.5172 1\n Li Li4 1 0.9828 0.9828 0.5172 1\n Li Li5 1 0.9828 0.5172 0.5172 1\n P P6 1 0.5000 0.5000 0.5000 1\n Cl Cl7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.8240 0.3920 0.3920 1\n O O9 1 0.3920 0.8240 0.3920 1\n O O10 1 0.3920 0.3920 0.3920 1\n O O11 1 0.3920 0.3920 0.8240 1\n O O12 1 0.7500 0.7500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Li6PClO5Cl\n_chemical_formula_sum \"Li6 P1 Cl2 O5\"\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9828 0.5172 0.9828 1.0000\n Li Li2 1.0000 0.5172 0.9828 0.9828 1.0000\n Li Li3 1.0000 0.5172 0.5172 0.9828 1.0000\n Li Li4 1.0000 0.5172 0.9828 0.5172 1.0000\n Li Li5 1.0000 0.9828 0.9828 0.5172 1.0000\n Li Li6 1.0000 0.9828 0.5172 0.5172 1.0000\n P P1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8240 0.3920 0.3920 1.0000\n O O2 1.0000 0.3920 0.8240 0.3920 1.0000\n O O3 1.0000 0.3920 0.3920 0.3920 1.0000\n O O4 1.0000 0.3920 0.3920 0.8240 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n Cl Cl2 1.0000 0.0779 0.0779 0.0779 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 0 and 8 that are 0.9100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Ni(N4O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(N4O3)2\n_chemical_formula_sum 'Ni1 N8 O6'\n_cell_volume 120.8279\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n N N1 1 0.2388 0.7612 0.2388 1\n N N2 1 0.7612 0.2388 0.7612 1\n N N3 1 0.2388 0.2388 0.7612 1\n N N4 1 0.7612 0.7612 0.2388 1\n N N5 1 0.7612 0.2388 0.2388 1\n N N6 1 0.2388 0.7612 0.7612 1\n N N7 1 0.7500 0.7500 0.7500 1\n N N8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.5000 0.0000 0.0000 1\n O O10 1 0.0000 0.5000 0.5000 1\n O O11 1 0.0000 0.5000 0.0000 1\n O O12 1 0.5000 0.0000 0.5000 1\n O O13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NiN8O6S\n_chemical_formula_sum \"Ni1 N8 O6 S1\"\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2388 0.7612 0.2388 1.0000\n N N2 1.0000 0.7612 0.2388 0.7612 1.0000\n N N3 1.0000 0.2388 0.2388 0.7612 1.0000\n N N4 1.0000 0.7612 0.7612 0.2388 1.0000\n N N5 1.0000 0.7612 0.2388 0.2388 1.0000\n N N6 1.0000 0.2388 0.7612 0.7612 1.0000\n N N7 1.0000 0.7500 0.7500 0.7500 1.0000\n N N8 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O3 1.0000 0.0000 0.5000 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.0000 1.0000\n S S1 1.0000 0.0669 0.0669 0.0669 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 12 and 3 that are 1.3800 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BO2)2\n_chemical_formula_sum 'Fe4 B8 O16'\n_cell_volume 224.2386\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7499 0.0000 0.3488 1\n Fe Fe1 1 0.7499 0.5000 0.1512 1\n Fe Fe2 1 0.2499 0.5000 0.8488 1\n Fe Fe3 1 0.2499 0.0000 0.6512 1\n B B4 1 0.3116 0.1864 0.1077 1\n B B5 1 0.8117 0.6864 0.6077 1\n B B6 1 0.1884 0.8136 0.1078 1\n B B7 1 0.6883 0.3136 0.6077 1\n B B8 1 0.6884 0.8136 0.8923 1\n B B9 1 0.1884 0.3136 0.3923 1\n B B10 1 0.8117 0.1864 0.8923 1\n B B11 1 0.3117 0.6864 0.3923 1\n O O12 1 0.8344 0.3531 0.8477 1\n O O13 1 0.3344 0.8532 0.3477 1\n O O14 1 0.6656 0.6468 0.8478 1\n O O15 1 0.1656 0.1468 0.3477 1\n O O16 1 0.1656 0.6468 0.1523 1\n O O17 1 0.6656 0.1468 0.6522 1\n O O18 1 0.3344 0.3532 0.1523 1\n O O19 1 0.8344 0.8532 0.6523 1\n O O20 1 0.6055 0.1393 0.0867 1\n O O21 1 0.1055 0.6393 0.5867 1\n O O22 1 0.8945 0.8608 0.0867 1\n O O23 1 0.3945 0.3607 0.5867 1\n O O24 1 0.3945 0.8608 0.9133 1\n O O25 1 0.8945 0.3608 0.4133 1\n O O26 1 0.1055 0.1393 0.9133 1\n O O27 1 0.6055 0.6392 0.4133 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4B8O16Zn\n_chemical_formula_sum \"Fe4 B8 O16 Zn1\"\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.7499 0.0000 0.3488 1.0000\n Fe Fe2 1.0000 0.7499 0.5000 0.1512 1.0000\n Fe Fe3 1.0000 0.2499 0.5000 0.8488 1.0000\n Fe Fe4 1.0000 0.2499 0.0000 0.6512 1.0000\n B B1 1.0000 0.3116 0.1864 0.1077 1.0000\n B B2 1.0000 0.8117 0.6864 0.6077 1.0000\n B B3 1.0000 0.1884 0.8136 0.1078 1.0000\n B B4 1.0000 0.6883 0.3136 0.6077 1.0000\n B B5 1.0000 0.6884 0.8136 0.8923 1.0000\n B B6 1.0000 0.1884 0.3136 0.3923 1.0000\n B B7 1.0000 0.8117 0.1864 0.8923 1.0000\n B B8 1.0000 0.3117 0.6864 0.3923 1.0000\n O O1 1.0000 0.8344 0.3531 0.8477 1.0000\n O O2 1.0000 0.3344 0.8532 0.3477 1.0000\n O O3 1.0000 0.6656 0.6468 0.8478 1.0000\n O O4 1.0000 0.1656 0.1468 0.3477 1.0000\n O O5 1.0000 0.1656 0.6468 0.1523 1.0000\n O O6 1.0000 0.6656 0.1468 0.6522 1.0000\n O O7 1.0000 0.3344 0.3532 0.1523 1.0000\n O O8 1.0000 0.8344 0.8532 0.6523 1.0000\n O O9 1.0000 0.6055 0.1393 0.0867 1.0000\n O O10 1.0000 0.1055 0.6393 0.5867 1.0000\n O O11 1.0000 0.8945 0.8608 0.0867 1.0000\n O O12 1.0000 0.3945 0.3607 0.5867 1.0000\n O O13 1.0000 0.3945 0.8608 0.9133 1.0000\n O O14 1.0000 0.8945 0.3608 0.4133 1.0000\n O O15 1.0000 0.1055 0.1393 0.9133 1.0000\n O O16 1.0000 0.6055 0.6392 0.4133 1.0000\n Zn Zn1 1.0000 0.6294 0.2293 0.7788 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 9 and 5 that are 3.4900 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe5SiB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5SiB2\n_chemical_formula_sum 'Fe10 Si2 B4'\n_cell_volume 156.0162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0327 0.5327 0.7276 1\n Fe Fe1 1 0.6949 0.1949 0.7276 1\n Fe Fe2 1 0.1949 0.0327 0.7276 1\n Fe Fe3 1 0.5327 0.6949 0.7276 1\n Fe Fe4 1 0.9673 0.4673 0.2724 1\n Fe Fe5 1 0.3051 0.8051 0.2724 1\n Fe Fe6 1 0.8051 0.9673 0.2724 1\n Fe Fe7 1 0.4673 0.3051 0.2724 1\n Fe Fe8 1 0.5000 0.5000 0.0000 1\n Fe Fe9 1 0.0000 0.0000 0.0000 1\n Si Si10 1 0.2500 0.2500 0.5000 1\n Si Si11 1 0.7500 0.7500 0.5000 1\n B B12 1 0.3804 0.8804 0.0000 1\n B B13 1 0.6196 0.1196 0.0000 1\n B B14 1 0.1196 0.3804 0.0000 1\n B B15 1 0.8804 0.6196 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe10Si2B4V\n_chemical_formula_sum \"Fe10 Si2 B4 V1\"\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0327 0.5327 0.7276 1.0000\n Fe Fe2 1.0000 0.6949 0.1949 0.7276 1.0000\n Fe Fe3 1.0000 0.1949 0.0327 0.7276 1.0000\n Fe Fe4 1.0000 0.5327 0.6949 0.7276 1.0000\n Fe Fe5 1.0000 0.9673 0.4673 0.2724 1.0000\n Fe Fe6 1.0000 0.3051 0.8051 0.2724 1.0000\n Fe Fe7 1.0000 0.8051 0.9673 0.2724 1.0000\n Fe Fe8 1.0000 0.4673 0.3051 0.2724 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.5000 1.0000\n Si Si2 1.0000 0.7500 0.7500 0.5000 1.0000\n B B1 1.0000 0.3804 0.8804 0.0000 1.0000\n B B2 1.0000 0.6196 0.1196 0.0000 1.0000\n B B3 1.0000 0.1196 0.3804 0.0000 1.0000\n B B4 1.0000 0.8804 0.6196 0.0000 1.0000\n V V1 1.0000 0.2632 0.6946 0.2350 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 14 and 9 that are 0.9800 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_SrI2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2O\n_chemical_formula_sum 'Sr4 I8 O4'\n_cell_volume 569.1131\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.3856 0.7029 1\n Sr Sr1 1 0.2500 0.1144 0.2029 1\n Sr Sr2 1 0.7500 0.6144 0.2971 1\n Sr Sr3 1 0.7500 0.8856 0.7971 1\n I I4 1 0.7500 0.6195 0.6087 1\n I I5 1 0.7500 0.8805 0.1087 1\n I I6 1 0.2500 0.3805 0.3913 1\n I I7 1 0.2500 0.1195 0.8913 1\n I I8 1 0.7500 0.1450 0.6022 1\n I I9 1 0.7500 0.3550 0.1022 1\n I I10 1 0.2500 0.8550 0.3978 1\n I I11 1 0.2500 0.6450 0.8978 1\n O O12 1 0.7500 0.3754 0.7339 1\n O O13 1 0.7500 0.1246 0.2339 1\n O O14 1 0.2500 0.6246 0.2661 1\n O O15 1 0.2500 0.8754 0.7661 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4I8O4Pt\n_chemical_formula_sum \"Sr4 I8 O4 Pt1\"\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.3856 0.7029 1.0000\n Sr Sr2 1.0000 0.2500 0.1144 0.2029 1.0000\n Sr Sr3 1.0000 0.7500 0.6144 0.2971 1.0000\n Sr Sr4 1.0000 0.7500 0.8856 0.7971 1.0000\n I I1 1.0000 0.7500 0.6195 0.6087 1.0000\n I I2 1.0000 0.7500 0.8805 0.1087 1.0000\n I I3 1.0000 0.2500 0.3805 0.3913 1.0000\n I I4 1.0000 0.2500 0.1195 0.8913 1.0000\n I I5 1.0000 0.7500 0.1450 0.6022 1.0000\n I I6 1.0000 0.7500 0.3550 0.1022 1.0000\n I I7 1.0000 0.2500 0.8550 0.3978 1.0000\n I I8 1.0000 0.2500 0.6450 0.8978 1.0000\n O O1 1.0000 0.7500 0.3754 0.7339 1.0000\n O O2 1.0000 0.7500 0.1246 0.2339 1.0000\n O O3 1.0000 0.2500 0.6246 0.2661 1.0000\n O O4 1.0000 0.2500 0.8754 0.7661 1.0000\n Pt Pt1 1.0000 0.3714 0.5592 0.2263 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 19 and 17 that are 3.0300 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Ce3Bi4Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce3Bi4Au3\n_chemical_formula_sum 'Ce6 Bi8 Au6'\n_cell_volume 552.7180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.8750 0.2500 0.1250 1\n Ce Ce1 1 0.6250 0.7500 0.3750 1\n Ce Ce2 1 0.2500 0.1250 0.8750 1\n Ce Ce3 1 0.7500 0.3750 0.6250 1\n Ce Ce4 1 0.1250 0.8750 0.2500 1\n Ce Ce5 1 0.3750 0.6250 0.7500 1\n Bi Bi6 1 0.6805 0.5000 0.0000 1\n Bi Bi7 1 0.5000 0.0000 0.6805 1\n Bi Bi8 1 0.0000 0.6805 0.5000 1\n Bi Bi9 1 0.8195 0.8195 0.8195 1\n Bi Bi10 1 0.5000 0.0000 0.1805 1\n Bi Bi11 1 0.1805 0.5000 0.0000 1\n Bi Bi12 1 0.0000 0.1805 0.5000 1\n Bi Bi13 1 0.3195 0.3195 0.3195 1\n Au Au14 1 0.3750 0.2500 0.6250 1\n Au Au15 1 0.1250 0.7500 0.8750 1\n Au Au16 1 0.2500 0.6250 0.3750 1\n Au Au17 1 0.7500 0.8750 0.1250 1\n Au Au18 1 0.6250 0.3750 0.2500 1\n Au Au19 1 0.8750 0.1250 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ce6Bi8Au6Br\n_chemical_formula_sum \"Ce6 Bi8 Au6 Br1\"\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.8750 0.2500 0.1250 1.0000\n Ce Ce2 1.0000 0.6250 0.7500 0.3750 1.0000\n Ce Ce3 1.0000 0.2500 0.1250 0.8750 1.0000\n Ce Ce4 1.0000 0.7500 0.3750 0.6250 1.0000\n Ce Ce5 1.0000 0.1250 0.8750 0.2500 1.0000\n Ce Ce6 1.0000 0.3750 0.6250 0.7500 1.0000\n Bi Bi1 1.0000 0.6805 0.5000 0.0000 1.0000\n Bi Bi2 1.0000 0.5000 0.0000 0.6805 1.0000\n Bi Bi3 1.0000 0.0000 0.6805 0.5000 1.0000\n Bi Bi4 1.0000 0.8195 0.8195 0.8195 1.0000\n Bi Bi5 1.0000 0.5000 0.0000 0.1805 1.0000\n Bi Bi6 1.0000 0.1805 0.5000 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.1805 0.5000 1.0000\n Bi Bi8 1.0000 0.3195 0.3195 0.3195 1.0000\n Au Au1 1.0000 0.3750 0.2500 0.6250 1.0000\n Au Au2 1.0000 0.1250 0.7500 0.8750 1.0000\n Au Au3 1.0000 0.2500 0.6250 0.3750 1.0000\n Au Au4 1.0000 0.7500 0.8750 0.1250 1.0000\n Au Au5 1.0000 0.6250 0.3750 0.2500 1.0000\n Au Au6 1.0000 0.8750 0.1250 0.7500 1.0000\n Br Br1 1.0000 0.8378 0.3482 0.5640 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 7 and 12 that are 0.5800 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_As2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O3\n_chemical_formula_sum 'As8 O12'\n_cell_volume 544.8648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.8908 0.7273 0.8283 1\n As As1 1 0.1092 0.2273 0.6717 1\n As As2 1 0.1092 0.2727 0.1717 1\n As As3 1 0.8908 0.7727 0.3283 1\n As As4 1 0.6982 0.7356 0.1125 1\n As As5 1 0.3018 0.2356 0.3875 1\n As As6 1 0.3018 0.2644 0.8875 1\n As As7 1 0.6982 0.7644 0.6125 1\n O O8 1 0.6813 0.9849 0.7500 1\n O O9 1 0.3187 0.4849 0.7500 1\n O O10 1 0.3187 0.0151 0.2500 1\n O O11 1 0.6813 0.5151 0.2500 1\n O O12 1 0.8397 0.6158 0.0106 1\n O O13 1 0.1603 0.1158 0.4894 1\n O O14 1 0.1603 0.3842 0.9894 1\n O O15 1 0.8397 0.8842 0.5106 1\n O O16 1 0.8045 0.5152 0.3596 1\n O O17 1 0.1955 0.0152 0.1404 1\n O O18 1 0.1955 0.4848 0.6404 1\n O O19 1 0.8045 0.9848 0.8596 1\n", + "output": "data_image0\n_chemical_formula_structural As8O12Pt\n_chemical_formula_sum \"As8 O12 Pt1\"\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.8908 0.7273 0.8283 1.0000\n As As2 1.0000 0.1092 0.2273 0.6717 1.0000\n As As3 1.0000 0.1092 0.2727 0.1717 1.0000\n As As4 1.0000 0.8908 0.7727 0.3283 1.0000\n As As5 1.0000 0.6982 0.7356 0.1125 1.0000\n As As6 1.0000 0.3018 0.2356 0.3875 1.0000\n As As7 1.0000 0.3018 0.2644 0.8875 1.0000\n As As8 1.0000 0.6982 0.7644 0.6125 1.0000\n O O1 1.0000 0.6813 0.9849 0.7500 1.0000\n O O2 1.0000 0.3187 0.4849 0.7500 1.0000\n O O3 1.0000 0.3187 0.0151 0.2500 1.0000\n O O4 1.0000 0.6813 0.5151 0.2500 1.0000\n O O5 1.0000 0.8397 0.6158 0.0106 1.0000\n O O6 1.0000 0.1603 0.1158 0.4894 1.0000\n O O7 1.0000 0.1603 0.3842 0.9894 1.0000\n O O8 1.0000 0.8397 0.8842 0.5106 1.0000\n O O9 1.0000 0.8045 0.5152 0.3596 1.0000\n O O10 1.0000 0.1955 0.0152 0.1404 1.0000\n O O11 1.0000 0.1955 0.4848 0.6404 1.0000\n O O12 1.0000 0.8045 0.9848 0.8596 1.0000\n Pt Pt1 1.0000 0.7132 0.7486 0.5485 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 8 and 11 that are 0.9700 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_BeSO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSO8\n_chemical_formula_sum 'Be2 S2 O16'\n_cell_volume 279.0215\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0000 0.5000 0.5000 1\n Be Be1 1 0.5000 0.0000 0.5000 1\n S S2 1 0.0000 0.0000 0.0000 1\n S S3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.1279 0.1066 0.2345 1\n O O5 1 0.8721 0.8933 0.7655 1\n O O6 1 0.3721 0.6067 0.9788 1\n O O7 1 0.6279 0.3933 0.0212 1\n O O8 1 0.1066 0.8721 0.9788 1\n O O9 1 0.8933 0.1279 0.0212 1\n O O10 1 0.6067 0.6279 0.2345 1\n O O11 1 0.3933 0.3721 0.7655 1\n O O12 1 0.8919 0.2175 0.5000 1\n O O13 1 0.7175 0.3919 0.5000 1\n O O14 1 0.2175 0.7175 0.3257 1\n O O15 1 0.3919 0.8919 0.6743 1\n O O16 1 0.1081 0.7825 0.5000 1\n O O17 1 0.2825 0.6081 0.5000 1\n O O18 1 0.7825 0.2825 0.6743 1\n O O19 1 0.6081 0.1081 0.3257 1\n", + "output": "data_image0\n_chemical_formula_structural Be2S2O16Se\n_chemical_formula_sum \"Be2 S2 O16 Se1\"\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.0000 0.5000 0.5000 1.0000\n Be Be2 1.0000 0.5000 0.0000 0.5000 1.0000\n S S1 1.0000 0.0000 0.0000 0.0000 1.0000\n S S2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1279 0.1066 0.2345 1.0000\n O O2 1.0000 0.8721 0.8933 0.7655 1.0000\n O O3 1.0000 0.3721 0.6067 0.9788 1.0000\n O O4 1.0000 0.6279 0.3933 0.0212 1.0000\n O O5 1.0000 0.1066 0.8721 0.9788 1.0000\n O O6 1.0000 0.8934 0.1279 0.0212 1.0000\n O O7 1.0000 0.6067 0.6279 0.2345 1.0000\n O O8 1.0000 0.3934 0.3721 0.7655 1.0000\n O O9 1.0000 0.8919 0.2175 0.5000 1.0000\n O O10 1.0000 0.7175 0.3919 0.5000 1.0000\n O O11 1.0000 0.2175 0.7175 0.3257 1.0000\n O O12 1.0000 0.3919 0.8919 0.6743 1.0000\n O O13 1.0000 0.1081 0.7825 0.5000 1.0000\n O O14 1.0000 0.2825 0.6081 0.5000 1.0000\n O O15 1.0000 0.7825 0.2825 0.6743 1.0000\n O O16 1.0000 0.6081 0.1081 0.3257 1.0000\n Se Se1 1.0000 0.1590 0.7808 0.9398 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 2 and 30 that are 1.7500 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_NaFeSO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeSO4F\n_chemical_formula_sum 'Na4 Fe4 S4 O16 F4'\n_cell_volume 401.2582\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.8382 0.7500 1\n Na Na1 1 1.0000 0.3382 0.7500 1\n Na Na2 1 0.5000 0.1618 0.2500 1\n Na Na3 1 0.0000 0.6618 0.2500 1\n Fe Fe4 1 0.4999 0.5001 0.9998 1\n Fe Fe5 1 1.0000 0.9999 0.4999 1\n Fe Fe6 1 0.0000 1.0000 0.9998 1\n Fe Fe7 1 0.5001 0.5001 0.5002 1\n S S8 1 0.5000 0.1809 0.7500 1\n S S9 1 1.0000 0.6809 0.7500 1\n S S10 1 0.5000 0.8191 0.2500 1\n S S11 1 1.0000 0.3191 0.2500 1\n O O12 1 0.3935 0.2786 0.8514 1\n O O13 1 0.8935 0.7786 0.8514 1\n O O14 1 0.6065 0.2786 0.6486 1\n O O15 1 0.1065 0.7786 0.6486 1\n O O16 1 0.6065 0.7214 0.1486 1\n O O17 1 0.1065 0.2214 0.1486 1\n O O18 1 0.3935 0.7214 0.3514 1\n O O19 1 0.8935 0.2214 0.3514 1\n O O20 1 0.6622 0.0802 0.8992 1\n O O21 1 0.1622 0.5802 0.8991 1\n O O22 1 0.3378 0.0802 0.6009 1\n O O23 1 0.8378 0.5802 0.6009 1\n O O24 1 0.3378 0.9198 0.1009 1\n O O25 1 0.8378 0.4198 0.1009 1\n O O26 1 0.6622 0.9198 0.3992 1\n O O27 1 0.1622 0.4198 0.3992 1\n F F28 1 0.5000 0.5864 0.7500 1\n F F29 1 1.0000 0.0864 0.7500 1\n F F30 1 0.5000 0.4136 0.2500 1\n F F31 1 0.0000 0.9136 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Fe4S4O16F4Hf\n_chemical_formula_sum \"Na4 Fe4 S4 O16 F4 Hf1\"\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.8382 0.7500 1.0000\n Na Na2 1.0000 1.0000 0.3382 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.1618 0.2500 1.0000\n Na Na4 1.0000 0.0000 0.6618 0.2500 1.0000\n Fe Fe1 1.0000 0.4999 0.5001 0.9998 1.0000\n Fe Fe2 1.0000 1.0000 0.9999 0.4999 1.0000\n Fe Fe3 1.0000 0.0000 1.0000 0.9998 1.0000\n Fe Fe4 1.0000 0.5001 0.5001 0.5002 1.0000\n S S1 1.0000 0.5000 0.1809 0.7500 1.0000\n S S2 1.0000 1.0000 0.6809 0.7500 1.0000\n S S3 1.0000 0.5000 0.8191 0.2500 1.0000\n S S4 1.0000 1.0000 0.3191 0.2500 1.0000\n O O1 1.0000 0.3935 0.2786 0.8514 1.0000\n O O2 1.0000 0.8935 0.7786 0.8514 1.0000\n O O3 1.0000 0.6065 0.2786 0.6486 1.0000\n O O4 1.0000 0.1065 0.7786 0.6486 1.0000\n O O5 1.0000 0.6065 0.7214 0.1486 1.0000\n O O6 1.0000 0.1065 0.2214 0.1486 1.0000\n O O7 1.0000 0.3935 0.7214 0.3514 1.0000\n O O8 1.0000 0.8935 0.2214 0.3514 1.0000\n O O9 1.0000 0.6622 0.0802 0.8992 1.0000\n O O10 1.0000 0.1622 0.5802 0.8991 1.0000\n O O11 1.0000 0.3378 0.0802 0.6009 1.0000\n O O12 1.0000 0.8378 0.5802 0.6009 1.0000\n O O13 1.0000 0.3378 0.9198 0.1009 1.0000\n O O14 1.0000 0.8378 0.4198 0.1009 1.0000\n O O15 1.0000 0.6622 0.9198 0.3992 1.0000\n O O16 1.0000 0.1622 0.4198 0.3992 1.0000\n F F1 1.0000 0.5000 0.5864 0.7500 1.0000\n F F2 1.0000 1.0000 0.0864 0.7500 1.0000\n F F3 1.0000 0.5000 0.4136 0.2500 1.0000\n F F4 1.0000 0.0000 0.9136 0.2500 1.0000\n Hf Hf1 1.0000 0.5000 0.3613 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 18 and 16 that are 8.8800 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi14Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi14Mo5\n_chemical_formula_sum 'Bi14 Mo5'\n_cell_volume 523.7085\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.5186 0.5186 0.7638 1\n Bi Bi1 1 0.4814 0.4814 0.2362 1\n Bi Bi2 1 0.2581 0.2581 0.8377 1\n Bi Bi3 1 0.7419 0.7419 0.1623 1\n Bi Bi4 1 0.6738 0.6738 0.8434 1\n Bi Bi5 1 0.3262 0.3262 0.1566 1\n Bi Bi6 1 0.0978 0.0978 0.8124 1\n Bi Bi7 1 0.9022 0.9022 0.1876 1\n Bi Bi8 1 0.9418 0.9418 0.7203 1\n Bi Bi9 1 0.0582 0.0582 0.2797 1\n Bi Bi10 1 0.3735 0.3735 0.6541 1\n Bi Bi11 1 0.6265 0.6265 0.3459 1\n Bi Bi12 1 0.8047 0.8047 0.5666 1\n Bi Bi13 1 0.1953 0.1953 0.4334 1\n Mo Mo14 1 0.0000 0.0000 0.0000 1\n Mo Mo15 1 0.4198 0.4198 0.9615 1\n Mo Mo16 1 0.5802 0.5802 0.0385 1\n Mo Mo17 1 0.8375 0.8375 0.9064 1\n Mo Mo18 1 0.1625 0.1625 0.0936 1\n", + "output": "data_image0\n_chemical_formula_structural Bi14Mo5Th\n_chemical_formula_sum \"Bi14 Mo5 Th1\"\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.5186 0.5186 0.7638 1.0000\n Bi Bi2 1.0000 0.4814 0.4814 0.2362 1.0000\n Bi Bi3 1.0000 0.2581 0.2581 0.8377 1.0000\n Bi Bi4 1.0000 0.7419 0.7419 0.1623 1.0000\n Bi Bi5 1.0000 0.6738 0.6738 0.8434 1.0000\n Bi Bi6 1.0000 0.3262 0.3262 0.1566 1.0000\n Bi Bi7 1.0000 0.0978 0.0978 0.8124 1.0000\n Bi Bi8 1.0000 0.9022 0.9022 0.1876 1.0000\n Bi Bi9 1.0000 0.9418 0.9418 0.7203 1.0000\n Bi Bi10 1.0000 0.0582 0.0582 0.2797 1.0000\n Bi Bi11 1.0000 0.3735 0.3735 0.6541 1.0000\n Bi Bi12 1.0000 0.6265 0.6265 0.3459 1.0000\n Bi Bi13 1.0000 0.8047 0.8048 0.5666 1.0000\n Bi Bi14 1.0000 0.1953 0.1953 0.4334 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mo Mo2 1.0000 0.4198 0.4198 0.9615 1.0000\n Mo Mo3 1.0000 0.5802 0.5802 0.0385 1.0000\n Mo Mo4 1.0000 0.8375 0.8375 0.9064 1.0000\n Mo Mo5 1.0000 0.1625 0.1625 0.0936 1.0000\n Th Th1 1.0000 0.4665 0.4665 0.0535 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 3 and 17 that are 2.3700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2Si5Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Si5Pt3\n_chemical_formula_sum 'Pr4 Si10 Pt6'\n_cell_volume 361.3567\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8612 0.6277 0.2335 1\n Pr Pr1 1 0.1388 0.3723 0.7665 1\n Pr Pr2 1 0.3943 0.1277 0.2665 1\n Pr Pr3 1 0.6057 0.8723 0.7335 1\n Si Si4 1 0.5000 0.7500 0.2500 1\n Si Si5 1 0.5000 0.2500 0.7500 1\n Si Si6 1 0.2291 0.9791 0.7500 1\n Si Si7 1 0.7709 0.5209 0.7500 1\n Si Si8 1 0.7709 0.0209 0.2500 1\n Si Si9 1 0.2291 0.4791 0.2500 1\n Si Si10 1 0.0348 0.8855 0.1492 1\n Si Si11 1 0.9652 0.1145 0.8508 1\n Si Si12 1 0.7363 0.3855 0.3508 1\n Si Si13 1 0.2637 0.6145 0.6492 1\n Pt Pt14 1 0.0000 0.7500 0.7500 1\n Pt Pt15 1 0.0000 0.2500 0.2500 1\n Pt Pt16 1 0.2540 0.8636 0.3904 1\n Pt Pt17 1 0.7460 0.1364 0.6096 1\n Pt Pt18 1 0.4731 0.3636 0.1096 1\n Pt Pt19 1 0.5269 0.6364 0.8904 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Si10Pt6Rn\n_chemical_formula_sum \"Pr4 Si10 Pt6 Rn1\"\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.8612 0.6277 0.2335 1.0000\n Pr Pr2 1.0000 0.1388 0.3723 0.7665 1.0000\n Pr Pr3 1.0000 0.3943 0.1277 0.2665 1.0000\n Pr Pr4 1.0000 0.6057 0.8723 0.7335 1.0000\n Si Si1 1.0000 0.5000 0.7500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.2500 0.7500 1.0000\n Si Si3 1.0000 0.2291 0.9791 0.7500 1.0000\n Si Si4 1.0000 0.7709 0.5209 0.7500 1.0000\n Si Si5 1.0000 0.7709 0.0209 0.2500 1.0000\n Si Si6 1.0000 0.2291 0.4791 0.2500 1.0000\n Si Si7 1.0000 0.0348 0.8855 0.1492 1.0000\n Si Si8 1.0000 0.9652 0.1145 0.8508 1.0000\n Si Si9 1.0000 0.7363 0.3855 0.3508 1.0000\n Si Si10 1.0000 0.2637 0.6145 0.6492 1.0000\n Pt Pt1 1.0000 0.0000 0.7500 0.7500 1.0000\n Pt Pt2 1.0000 0.0000 0.2500 0.2500 1.0000\n Pt Pt3 1.0000 0.2540 0.8636 0.3904 1.0000\n Pt Pt4 1.0000 0.7460 0.1364 0.6096 1.0000\n Pt Pt5 1.0000 0.4731 0.3636 0.1096 1.0000\n Pt Pt6 1.0000 0.5269 0.6364 0.8904 1.0000\n Rn Rn1 1.0000 0.6650 0.5613 0.6811 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 5 and 8 that are 2.5400 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_RbNa2CoF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNa2CoF6\n_chemical_formula_sum 'Rb1 Na2 Co1 F6'\n_cell_volume 172.4407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.5000 1\n Na Na1 1 0.2500 0.2500 0.2500 1\n Na Na2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n F F4 1 0.2105 0.7895 0.2105 1\n F F5 1 0.7895 0.7895 0.2105 1\n F F6 1 0.7895 0.2105 0.7895 1\n F F7 1 0.7895 0.2105 0.2105 1\n F F8 1 0.2105 0.7895 0.7895 1\n F F9 1 0.2105 0.2105 0.7895 1\n", + "output": "data_image0\n_chemical_formula_structural RbNa2CoF6P\n_chemical_formula_sum \"Rb1 Na2 Co1 F6 P1\"\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Na Na1 1.0000 0.2500 0.2500 0.2500 1.0000\n Na Na2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.2105 0.7895 0.2105 1.0000\n F F2 1.0000 0.7895 0.7895 0.2105 1.0000\n F F3 1.0000 0.7895 0.2105 0.7895 1.0000\n F F4 1.0000 0.7895 0.2105 0.2105 1.0000\n F F5 1.0000 0.2105 0.7895 0.7895 1.0000\n F F6 1.0000 0.2105 0.2105 0.7895 1.0000\n P P1 1.0000 0.3834 0.7895 0.6166 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 9 and 2 that are 1.5800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_K2RbSbBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbSbBr6\n_chemical_formula_sum 'K2 Rb1 Sb1 Br6'\n_cell_volume 442.6002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7678 0.2322 0.2322 1\n Br Br5 1 0.2322 0.2322 0.7678 1\n Br Br6 1 0.2322 0.7678 0.7678 1\n Br Br7 1 0.2322 0.7678 0.2322 1\n Br Br8 1 0.7678 0.2322 0.7678 1\n Br Br9 1 0.7678 0.7678 0.2322 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbSbBr6Nh\n_chemical_formula_sum \"K2 Rb1 Sb1 Br6 Nh1\"\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7678 0.2322 0.2322 1.0000\n Br Br2 1.0000 0.2322 0.2322 0.7678 1.0000\n Br Br3 1.0000 0.2322 0.7678 0.7678 1.0000\n Br Br4 1.0000 0.2322 0.7678 0.2322 1.0000\n Br Br5 1.0000 0.7678 0.2322 0.7678 1.0000\n Br Br6 1.0000 0.7678 0.7678 0.2322 1.0000\n Nh Nh1 1.0000 0.6369 0.6369 0.3631 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 5 and 7 that are 0.4900 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_K2RbInBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbInBr6\n_chemical_formula_sum 'K2 Rb1 In1 Br6'\n_cell_volume 417.0407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n In In3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7723 0.2277 0.2277 1\n Br Br5 1 0.2277 0.2277 0.7723 1\n Br Br6 1 0.2277 0.7723 0.7723 1\n Br Br7 1 0.2277 0.7723 0.2277 1\n Br Br8 1 0.7723 0.2277 0.7723 1\n Br Br9 1 0.7723 0.7723 0.2277 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbInBr6Ta\n_chemical_formula_sum \"K2 Rb1 In1 Br6 Ta1\"\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7723 0.2277 0.2277 1.0000\n Br Br2 1.0000 0.2277 0.2277 0.7723 1.0000\n Br Br3 1.0000 0.2277 0.7723 0.7723 1.0000\n Br Br4 1.0000 0.2277 0.7723 0.2277 1.0000\n Br Br5 1.0000 0.7723 0.2277 0.7723 1.0000\n Br Br6 1.0000 0.7723 0.7723 0.2277 1.0000\n Ta Ta1 1.0000 0.2277 0.2862 0.7138 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 6 and 5 that are 2.7400 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_K2RbAlI6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbAlI6\n_chemical_formula_sum 'K2 Rb1 Al1 I6'\n_cell_volume 482.4111\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Al Al3 1 0.0000 0.0000 0.0000 1\n I I4 1 0.7774 0.2226 0.2226 1\n I I5 1 0.2226 0.2226 0.7774 1\n I I6 1 0.2226 0.7774 0.7774 1\n I I7 1 0.2226 0.7774 0.2226 1\n I I8 1 0.7774 0.2226 0.7774 1\n I I9 1 0.7774 0.7774 0.2226 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbAlI6Nd\n_chemical_formula_sum \"K2 Rb1 Al1 I6 Nd1\"\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I1 1.0000 0.7774 0.2226 0.2226 1.0000\n I I2 1.0000 0.2226 0.2226 0.7774 1.0000\n I I3 1.0000 0.2226 0.7774 0.7774 1.0000\n I I4 1.0000 0.2226 0.7774 0.2226 1.0000\n I I5 1.0000 0.7774 0.2226 0.7774 1.0000\n I I6 1.0000 0.7774 0.7774 0.2226 1.0000\n Nd Nd1 1.0000 0.2226 0.4657 0.7774 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 9 and 7 that are 2.1000 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_K2GaCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaCuF6\n_chemical_formula_sum 'K2 Ga1 Cu1 F6'\n_cell_volume 145.0277\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ga Ga2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7675 0.2325 0.2325 1\n F F5 1 0.2325 0.2325 0.7675 1\n F F6 1 0.2325 0.7675 0.7675 1\n F F7 1 0.2325 0.7675 0.2325 1\n F F8 1 0.7675 0.2325 0.7675 1\n F F9 1 0.7675 0.7675 0.2325 1\n", + "output": "data_image0\n_chemical_formula_structural K2GaCuF6Pd\n_chemical_formula_sum \"K2 Ga1 Cu1 F6 Pd1\"\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.7675 0.2325 0.2325 1.0000\n F F2 1.0000 0.2325 0.2325 0.7675 1.0000\n F F3 1.0000 0.2325 0.7675 0.7675 1.0000\n F F4 1.0000 0.2325 0.7675 0.2325 1.0000\n F F5 1.0000 0.7675 0.2325 0.7675 1.0000\n F F6 1.0000 0.7675 0.7675 0.2325 1.0000\n Pd Pd1 1.0000 0.4118 0.7675 0.2325 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 4 and 8 that are 1.5100 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_K2RuAuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RuAuF6\n_chemical_formula_sum 'K2 Ru1 Au1 F6'\n_cell_volume 175.4816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ru Ru2 1 0.0000 0.0000 0.0000 1\n Au Au3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7712 0.2288 0.2288 1\n F F5 1 0.2288 0.2288 0.7712 1\n F F6 1 0.2288 0.7712 0.7712 1\n F F7 1 0.2288 0.7712 0.2288 1\n F F8 1 0.7712 0.2288 0.7712 1\n F F9 1 0.7712 0.7712 0.2288 1\n", + "output": "data_image0\n_chemical_formula_structural K2RuAuF6Nd\n_chemical_formula_sum \"K2 Ru1 Au1 F6 Nd1\"\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.7712 0.2288 0.2288 1.0000\n F F2 1.0000 0.2288 0.2288 0.7712 1.0000\n F F3 1.0000 0.2288 0.7712 0.7712 1.0000\n F F4 1.0000 0.2288 0.7712 0.2288 1.0000\n F F5 1.0000 0.7712 0.2288 0.7712 1.0000\n F F6 1.0000 0.7712 0.7712 0.2288 1.0000\n Nd Nd1 1.0000 0.7712 0.2288 0.4694 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 2 and 4 that are 2.0800 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2TbCuCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2TbCuCl6\n_chemical_formula_sum 'Rb2 Tb1 Cu1 Cl6'\n_cell_volume 284.5868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.7500 0.7500 1\n Rb Rb1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n Cl Cl4 1 0.7459 0.2541 0.2541 1\n Cl Cl5 1 0.2541 0.2541 0.7459 1\n Cl Cl6 1 0.2541 0.7459 0.7459 1\n Cl Cl7 1 0.2541 0.7459 0.2541 1\n Cl Cl8 1 0.7459 0.2541 0.7459 1\n Cl Cl9 1 0.7459 0.7459 0.2541 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2TbCuCl6At\n_chemical_formula_sum \"Rb2 Tb1 Cu1 Cl6 At1\"\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.7500 0.7500 1.0000\n Rb Rb2 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cl Cl1 1.0000 0.7459 0.2541 0.2541 1.0000\n Cl Cl2 1.0000 0.2541 0.2541 0.7459 1.0000\n Cl Cl3 1.0000 0.2541 0.7459 0.7459 1.0000\n Cl Cl4 1.0000 0.2541 0.7459 0.2541 1.0000\n Cl Cl5 1.0000 0.7459 0.2541 0.7459 1.0000\n Cl Cl6 1.0000 0.7459 0.7459 0.2541 1.0000\n At At1 1.0000 0.1978 0.0674 0.0674 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 7 and 21 that are 1.0000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_BaCu9Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Si4\n_chemical_formula_sum 'Ba2 Cu18 Si8'\n_cell_volume 396.4743\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.0000 1\n Ba Ba1 1 0.2500 0.2500 0.0000 1\n Cu Cu2 1 0.4358 0.7048 0.1406 1\n Cu Cu3 1 0.7048 0.5642 0.2691 1\n Cu Cu4 1 0.2952 0.4358 0.7309 1\n Cu Cu5 1 0.9358 0.7952 0.7309 1\n Cu Cu6 1 0.5642 0.2952 0.8594 1\n Cu Cu7 1 0.3045 0.5595 0.5000 1\n Cu Cu8 1 0.0595 0.8045 0.5000 1\n Cu Cu9 1 0.6955 0.4405 0.5000 1\n Cu Cu10 1 0.9405 0.1955 0.5000 1\n Cu Cu11 1 0.4405 0.9405 0.7450 1\n Cu Cu12 1 0.1955 0.6955 0.2550 1\n Cu Cu13 1 0.5595 0.0595 0.2550 1\n Cu Cu14 1 0.2048 0.9358 0.1406 1\n Cu Cu15 1 0.0642 0.2048 0.2691 1\n Cu Cu16 1 0.0000 0.5000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.5000 1\n Cu Cu18 1 0.8045 0.3045 0.7450 1\n Cu Cu19 1 0.7952 0.0642 0.8594 1\n Si Si20 1 0.2905 0.7905 0.8507 1\n Si Si21 1 0.0602 0.5602 0.8507 1\n Si Si22 1 0.5602 0.7095 0.5000 1\n Si Si23 1 0.7905 0.9398 0.5000 1\n Si Si24 1 0.4398 0.2905 0.5000 1\n Si Si25 1 0.9398 0.4398 0.1493 1\n Si Si26 1 0.7095 0.2095 0.1493 1\n Si Si27 1 0.2095 0.0602 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Cu18Si8Nb\n_chemical_formula_sum \"Ba2 Cu18 Si8 Nb1\"\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.0000 1.0000\n Ba Ba2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cu Cu1 1.0000 0.4358 0.7048 0.1406 1.0000\n Cu Cu2 1.0000 0.7048 0.5642 0.2691 1.0000\n Cu Cu3 1.0000 0.2952 0.4358 0.7309 1.0000\n Cu Cu4 1.0000 0.9358 0.7952 0.7309 1.0000\n Cu Cu5 1.0000 0.5642 0.2952 0.8594 1.0000\n Cu Cu6 1.0000 0.3045 0.5595 0.5000 1.0000\n Cu Cu7 1.0000 0.0595 0.8045 0.5000 1.0000\n Cu Cu8 1.0000 0.6955 0.4405 0.5000 1.0000\n Cu Cu9 1.0000 0.9405 0.1955 0.5000 1.0000\n Cu Cu10 1.0000 0.4405 0.9405 0.7450 1.0000\n Cu Cu11 1.0000 0.1955 0.6955 0.2550 1.0000\n Cu Cu12 1.0000 0.5595 0.0595 0.2550 1.0000\n Cu Cu13 1.0000 0.2048 0.9358 0.1406 1.0000\n Cu Cu14 1.0000 0.0642 0.2048 0.2691 1.0000\n Cu Cu15 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu16 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu17 1.0000 0.8045 0.3045 0.7450 1.0000\n Cu Cu18 1.0000 0.7952 0.0642 0.8594 1.0000\n Si Si1 1.0000 0.2905 0.7905 0.8507 1.0000\n Si Si2 1.0000 0.0602 0.5602 0.8507 1.0000\n Si Si3 1.0000 0.5602 0.7095 0.5000 1.0000\n Si Si4 1.0000 0.7905 0.9398 0.5000 1.0000\n Si Si5 1.0000 0.4398 0.2905 0.5000 1.0000\n Si Si6 1.0000 0.9398 0.4398 0.1493 1.0000\n Si Si7 1.0000 0.7095 0.2095 0.1493 1.0000\n Si Si8 1.0000 0.2095 0.0602 0.5000 1.0000\n Nb Nb1 1.0000 0.2475 0.5596 0.5819 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 26 and 16 that are 5.2200 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_BaCu9Ge4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Ge4\n_chemical_formula_sum 'Ba2 Cu18 Ge8'\n_cell_volume 422.8859\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.0000 1\n Ba Ba1 1 0.7500 0.7500 0.0000 1\n Cu Cu2 1 0.0609 0.5609 0.2665 1\n Cu Cu3 1 0.7055 0.2055 0.2665 1\n Cu Cu4 1 0.9391 0.4391 0.7335 1\n Cu Cu5 1 0.4391 0.7055 0.5000 1\n Cu Cu6 1 0.2055 0.9391 0.5000 1\n Cu Cu7 1 0.5609 0.2945 0.5000 1\n Cu Cu8 1 0.7945 0.0609 0.5000 1\n Cu Cu9 1 0.2945 0.7945 0.7335 1\n Cu Cu10 1 0.4384 0.2959 0.7342 1\n Cu Cu11 1 0.7959 0.9384 0.7342 1\n Cu Cu12 1 0.0000 0.5000 0.5000 1\n Cu Cu13 1 0.5000 0.0000 0.5000 1\n Cu Cu14 1 0.5616 0.7041 0.2658 1\n Cu Cu15 1 0.7041 0.4384 0.1425 1\n Cu Cu16 1 0.2959 0.5616 0.8575 1\n Cu Cu17 1 0.9384 0.2041 0.1425 1\n Cu Cu18 1 0.0616 0.7959 0.8575 1\n Cu Cu19 1 0.2041 0.0616 0.2658 1\n Ge Ge20 1 0.7993 0.2993 0.8570 1\n Ge Ge21 1 0.5578 0.0578 0.8570 1\n Ge Ge22 1 0.2007 0.7007 0.1430 1\n Ge Ge23 1 0.7007 0.5578 0.5000 1\n Ge Ge24 1 0.0578 0.2007 0.5000 1\n Ge Ge25 1 0.2993 0.4422 0.5000 1\n Ge Ge26 1 0.9422 0.7993 0.5000 1\n Ge Ge27 1 0.4422 0.9422 0.1430 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Cu18Ge8Eu\n_chemical_formula_sum \"Ba2 Cu18 Ge8 Eu1\"\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.0000 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.0000 1.0000\n Cu Cu1 1.0000 0.0609 0.5609 0.2665 1.0000\n Cu Cu2 1.0000 0.7055 0.2055 0.2665 1.0000\n Cu Cu3 1.0000 0.9391 0.4391 0.7335 1.0000\n Cu Cu4 1.0000 0.4391 0.7055 0.5000 1.0000\n Cu Cu5 1.0000 0.2055 0.9391 0.5000 1.0000\n Cu Cu6 1.0000 0.5609 0.2945 0.5000 1.0000\n Cu Cu7 1.0000 0.7945 0.0609 0.5000 1.0000\n Cu Cu8 1.0000 0.2945 0.7945 0.7335 1.0000\n Cu Cu9 1.0000 0.4384 0.2959 0.7342 1.0000\n Cu Cu10 1.0000 0.7959 0.9384 0.7342 1.0000\n Cu Cu11 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu12 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu13 1.0000 0.5616 0.7041 0.2658 1.0000\n Cu Cu14 1.0000 0.7041 0.4384 0.1425 1.0000\n Cu Cu15 1.0000 0.2959 0.5616 0.8575 1.0000\n Cu Cu16 1.0000 0.9384 0.2041 0.1425 1.0000\n Cu Cu17 1.0000 0.0616 0.7959 0.8575 1.0000\n Cu Cu18 1.0000 0.2041 0.0616 0.2658 1.0000\n Ge Ge1 1.0000 0.7993 0.2993 0.8570 1.0000\n Ge Ge2 1.0000 0.5578 0.0578 0.8570 1.0000\n Ge Ge3 1.0000 0.2007 0.7007 0.1430 1.0000\n Ge Ge4 1.0000 0.7007 0.5578 0.5000 1.0000\n Ge Ge5 1.0000 0.0578 0.2007 0.5000 1.0000\n Ge Ge6 1.0000 0.2993 0.4422 0.5000 1.0000\n Ge Ge7 1.0000 0.9422 0.7993 0.5000 1.0000\n Ge Ge8 1.0000 0.4422 0.9422 0.1430 1.0000\n Eu Eu1 1.0000 0.5281 0.6470 0.7290 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 30 and 11 that are 4.5100 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_BaNb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNb4O11\n_chemical_formula_sum 'Ba2 Nb8 O22'\n_cell_volume 449.6765\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2500 1\n Ba Ba1 1 0.3333 0.6667 0.7500 1\n Nb Nb2 1 0.3333 0.6667 0.2500 1\n Nb Nb3 1 0.6667 0.3333 0.7500 1\n Nb Nb4 1 0.3544 0.3544 0.5000 1\n Nb Nb5 1 0.6456 0.0000 0.5000 1\n Nb Nb6 1 0.0000 0.6456 0.5000 1\n Nb Nb7 1 0.6456 0.6456 0.0000 1\n Nb Nb8 1 0.3544 0.0000 0.0000 1\n Nb Nb9 1 0.0000 0.3544 0.0000 1\n O O10 1 0.3333 0.6667 0.9665 1\n O O11 1 0.6667 0.3333 0.0335 1\n O O12 1 0.6667 0.3333 0.4665 1\n O O13 1 0.3333 0.6667 0.5335 1\n O O14 1 0.7565 0.7565 0.5000 1\n O O15 1 0.2435 0.0000 0.5000 1\n O O16 1 0.0000 0.2435 0.5000 1\n O O17 1 0.2435 0.2435 0.0000 1\n O O18 1 0.7565 0.0000 0.0000 1\n O O19 1 0.0000 0.7565 0.0000 1\n O O20 1 0.3641 0.9290 0.1522 1\n O O21 1 0.0710 0.4351 0.1522 1\n O O22 1 0.5649 0.6359 0.1522 1\n O O23 1 0.9290 0.3641 0.8478 1\n O O24 1 0.4351 0.0710 0.8478 1\n O O25 1 0.6359 0.5649 0.8478 1\n O O26 1 0.6359 0.0710 0.6522 1\n O O27 1 0.9290 0.5649 0.6522 1\n O O28 1 0.4351 0.3641 0.6522 1\n O O29 1 0.0710 0.6359 0.3478 1\n O O30 1 0.5649 0.9290 0.3478 1\n O O31 1 0.3641 0.4351 0.3478 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Nb8O22C\n_chemical_formula_sum \"Ba2 Nb8 O22 C1\"\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7500 1.0000\n Nb Nb1 1.0000 0.3333 0.6667 0.2500 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.7500 1.0000\n Nb Nb3 1.0000 0.3544 0.3544 0.5000 1.0000\n Nb Nb4 1.0000 0.6456 0.0000 0.5000 1.0000\n Nb Nb5 1.0000 0.0000 0.6456 0.5000 1.0000\n Nb Nb6 1.0000 0.6456 0.6456 0.0000 1.0000\n Nb Nb7 1.0000 0.3544 0.0000 0.0000 1.0000\n Nb Nb8 1.0000 0.0000 0.3544 0.0000 1.0000\n O O1 1.0000 0.3333 0.6667 0.9665 1.0000\n O O2 1.0000 0.6667 0.3333 0.0335 1.0000\n O O3 1.0000 0.6667 0.3333 0.4665 1.0000\n O O4 1.0000 0.3333 0.6667 0.5335 1.0000\n O O5 1.0000 0.7565 0.7565 0.5000 1.0000\n O O6 1.0000 0.2435 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.2435 0.5000 1.0000\n O O8 1.0000 0.2435 0.2435 0.0000 1.0000\n O O9 1.0000 0.7565 0.0000 0.0000 1.0000\n O O10 1.0000 0.0000 0.7565 0.0000 1.0000\n O O11 1.0000 0.3641 0.9290 0.1522 1.0000\n O O12 1.0000 0.0710 0.4351 0.1522 1.0000\n O O13 1.0000 0.5649 0.6359 0.1522 1.0000\n O O14 1.0000 0.9290 0.3641 0.8478 1.0000\n O O15 1.0000 0.4351 0.0710 0.8478 1.0000\n O O16 1.0000 0.6359 0.5649 0.8478 1.0000\n O O17 1.0000 0.6359 0.0710 0.6522 1.0000\n O O18 1.0000 0.9290 0.5649 0.6522 1.0000\n O O19 1.0000 0.4351 0.3641 0.6522 1.0000\n O O20 1.0000 0.0710 0.6359 0.3478 1.0000\n O O21 1.0000 0.5649 0.9290 0.3478 1.0000\n O O22 1.0000 0.3641 0.4351 0.3478 1.0000\n C C1 1.0000 0.6444 0.4634 0.1021 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 5 and 4 that are 4.5600 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Au\n_chemical_formula_sum 'Mg8 Au4'\n_cell_volume 228.5188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.9588 0.6944 1\n Mg Mg1 1 0.7500 0.0412 0.3056 1\n Mg Mg2 1 0.2500 0.4588 0.8056 1\n Mg Mg3 1 0.7500 0.5412 0.1944 1\n Mg Mg4 1 0.7500 0.1656 0.9400 1\n Mg Mg5 1 0.2500 0.8344 0.0600 1\n Mg Mg6 1 0.7500 0.6656 0.5600 1\n Mg Mg7 1 0.2500 0.3344 0.4400 1\n Au Au8 1 0.2500 0.7684 0.3779 1\n Au Au9 1 0.7500 0.2316 0.6221 1\n Au Au10 1 0.2500 0.2684 0.1221 1\n Au Au11 1 0.7500 0.7316 0.8779 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Au4Ac\n_chemical_formula_sum \"Mg8 Au4 Ac1\"\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2500 0.9588 0.6944 1.0000\n Mg Mg2 1.0000 0.7500 0.0412 0.3056 1.0000\n Mg Mg3 1.0000 0.2500 0.4588 0.8056 1.0000\n Mg Mg4 1.0000 0.7500 0.5412 0.1944 1.0000\n Mg Mg5 1.0000 0.7500 0.1656 0.9400 1.0000\n Mg Mg6 1.0000 0.2500 0.8344 0.0600 1.0000\n Mg Mg7 1.0000 0.7500 0.6656 0.5600 1.0000\n Mg Mg8 1.0000 0.2500 0.3344 0.4400 1.0000\n Au Au1 1.0000 0.2500 0.7684 0.3779 1.0000\n Au Au2 1.0000 0.7500 0.2316 0.6221 1.0000\n Au Au3 1.0000 0.2500 0.2684 0.1221 1.0000\n Au Au4 1.0000 0.7500 0.7316 0.8779 1.0000\n Ac Ac1 1.0000 0.5083 0.4889 0.5147 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 3 and 7 that are 2.9900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_CaTi(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTi(SiO3)2\n_chemical_formula_sum 'Ca2 Ti2 Si4 O12'\n_cell_volume 235.8016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7020 0.2980 0.7500 1\n Ca Ca1 1 0.2980 0.7020 0.2500 1\n Ti Ti2 1 0.9213 0.0787 0.2500 1\n Ti Ti3 1 0.0787 0.9213 0.7500 1\n Si Si4 1 0.3874 0.1966 0.2657 1\n Si Si5 1 0.8034 0.6126 0.2343 1\n Si Si6 1 0.1966 0.3874 0.7657 1\n Si Si7 1 0.6126 0.8034 0.7343 1\n O O8 1 0.3696 0.3318 0.5058 1\n O O9 1 0.6682 0.6304 0.9942 1\n O O10 1 0.6304 0.6682 0.4942 1\n O O11 1 0.3318 0.3696 0.0058 1\n O O12 1 0.6169 0.1194 0.1746 1\n O O13 1 0.8806 0.3831 0.3254 1\n O O14 1 0.3831 0.8806 0.8254 1\n O O15 1 0.1194 0.6169 0.6746 1\n O O16 1 0.0316 0.2242 0.8479 1\n O O17 1 0.7758 0.9684 0.6521 1\n O O18 1 0.2242 0.0316 0.3479 1\n O O19 1 0.9684 0.7758 0.1521 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Ti2Si4O12Zr\n_chemical_formula_sum \"Ca2 Ti2 Si4 O12 Zr1\"\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7020 0.2980 0.7500 1.0000\n Ca Ca2 1.0000 0.2980 0.7020 0.2500 1.0000\n Ti Ti1 1.0000 0.9213 0.0787 0.2500 1.0000\n Ti Ti2 1.0000 0.0787 0.9213 0.7500 1.0000\n Si Si1 1.0000 0.3874 0.1966 0.2657 1.0000\n Si Si2 1.0000 0.8034 0.6126 0.2343 1.0000\n Si Si3 1.0000 0.1966 0.3874 0.7657 1.0000\n Si Si4 1.0000 0.6126 0.8034 0.7343 1.0000\n O O1 1.0000 0.3696 0.3318 0.5058 1.0000\n O O2 1.0000 0.6682 0.6304 0.9942 1.0000\n O O3 1.0000 0.6304 0.6682 0.4942 1.0000\n O O4 1.0000 0.3318 0.3696 0.0058 1.0000\n O O5 1.0000 0.6169 0.1194 0.1746 1.0000\n O O6 1.0000 0.8806 0.3831 0.3254 1.0000\n O O7 1.0000 0.3831 0.8806 0.8254 1.0000\n O O8 1.0000 0.1194 0.6169 0.6746 1.0000\n O O9 1.0000 0.0316 0.2242 0.8479 1.0000\n O O10 1.0000 0.7758 0.9684 0.6521 1.0000\n O O11 1.0000 0.2242 0.0316 0.3479 1.0000\n O O12 1.0000 0.9684 0.7758 0.1521 1.0000\n Zr Zr1 1.0000 0.5184 0.8242 0.7371 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 3 and 9 that are 5.8500 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb4Sb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Sb2O5\n_chemical_formula_sum 'Rb4 Sb2 O5'\n_cell_volume 264.5900\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.9071 0.0929 0.5000 1\n Rb Rb1 1 0.0917 0.9083 0.0000 1\n Rb Rb2 1 0.2376 0.7624 0.5000 1\n Rb Rb3 1 0.7625 0.2375 0.0000 1\n Sb Sb4 1 0.5892 0.4108 0.5000 1\n Sb Sb5 1 0.4134 0.5866 0.0000 1\n O O6 1 0.6511 0.3489 0.2765 1\n O O7 1 0.3494 0.6506 0.2215 1\n O O8 1 0.6511 0.3489 0.7235 1\n O O9 1 0.3494 0.6506 0.7785 1\n O O10 1 0.0535 0.9465 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Sb2O5Mo\n_chemical_formula_sum \"Rb4 Sb2 O5 Mo1\"\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.9071 0.0929 0.5000 1.0000\n Rb Rb2 1.0000 0.0917 0.9083 0.0000 1.0000\n Rb Rb3 1.0000 0.2376 0.7624 0.5000 1.0000\n Rb Rb4 1.0000 0.7625 0.2375 0.0000 1.0000\n Sb Sb1 1.0000 0.5892 0.4108 0.5000 1.0000\n Sb Sb2 1.0000 0.4134 0.5866 0.0000 1.0000\n O O1 1.0000 0.6511 0.3489 0.2765 1.0000\n O O2 1.0000 0.3494 0.6506 0.2215 1.0000\n O O3 1.0000 0.6511 0.3489 0.7235 1.0000\n O O4 1.0000 0.3494 0.6506 0.7785 1.0000\n O O5 1.0000 0.0535 0.9465 0.5000 1.0000\n Mo Mo1 1.0000 0.5124 0.4876 0.4713 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 11 and 7 that are 4.6400 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr3(ZnAs3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3(ZnAs3)2\n_chemical_formula_sum 'Pr6 Zn4 As12'\n_cell_volume 506.2442\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.7500 0.2641 0.7500 1\n Pr Pr1 1 0.7500 0.2685 0.4144 1\n Pr Pr2 1 0.2500 0.7315 0.9144 1\n Pr Pr3 1 0.2500 0.7315 0.5856 1\n Pr Pr4 1 0.2500 0.7359 0.2500 1\n Pr Pr5 1 0.7500 0.2685 0.0856 1\n Zn Zn6 1 0.2500 0.0034 0.0961 1\n Zn Zn7 1 0.2500 0.0034 0.4039 1\n Zn Zn8 1 0.7500 0.9966 0.5961 1\n Zn Zn9 1 0.7500 0.9966 0.9039 1\n As As10 1 0.7500 0.5023 0.2500 1\n As As11 1 0.7500 0.4983 0.9162 1\n As As12 1 0.7500 0.8370 0.7500 1\n As As13 1 0.7500 0.8450 0.4187 1\n As As14 1 0.2500 0.1550 0.9187 1\n As As15 1 0.2500 0.1550 0.5813 1\n As As16 1 0.2500 0.1630 0.2500 1\n As As17 1 0.2500 0.5017 0.0838 1\n As As18 1 0.2500 0.4977 0.7500 1\n As As19 1 0.2500 0.5017 0.4162 1\n As As20 1 0.7500 0.4983 0.5838 1\n As As21 1 0.7500 0.8450 0.0813 1\n", + "output": "data_image0\n_chemical_formula_structural Pr6Zn4As12Ag\n_chemical_formula_sum \"Pr6 Zn4 As12 Ag1\"\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.7500 0.2641 0.7500 1.0000\n Pr Pr2 1.0000 0.7500 0.2685 0.4144 1.0000\n Pr Pr3 1.0000 0.2500 0.7315 0.9144 1.0000\n Pr Pr4 1.0000 0.2500 0.7315 0.5856 1.0000\n Pr Pr5 1.0000 0.2500 0.7359 0.2500 1.0000\n Pr Pr6 1.0000 0.7500 0.2685 0.0856 1.0000\n Zn Zn1 1.0000 0.2500 0.0034 0.0961 1.0000\n Zn Zn2 1.0000 0.2500 0.0034 0.4039 1.0000\n Zn Zn3 1.0000 0.7500 0.9966 0.5961 1.0000\n Zn Zn4 1.0000 0.7500 0.9966 0.9039 1.0000\n As As1 1.0000 0.7500 0.5023 0.2500 1.0000\n As As2 1.0000 0.7500 0.4983 0.9162 1.0000\n As As3 1.0000 0.7500 0.8370 0.7500 1.0000\n As As4 1.0000 0.7500 0.8450 0.4187 1.0000\n As As5 1.0000 0.2500 0.1550 0.9187 1.0000\n As As6 1.0000 0.2500 0.1550 0.5813 1.0000\n As As7 1.0000 0.2500 0.1630 0.2500 1.0000\n As As8 1.0000 0.2500 0.5017 0.0838 1.0000\n As As9 1.0000 0.2500 0.4977 0.7500 1.0000\n As As10 1.0000 0.2500 0.5017 0.4162 1.0000\n As As11 1.0000 0.7500 0.4983 0.5838 1.0000\n As As12 1.0000 0.7500 0.8450 0.0813 1.0000\n Ag Ag1 1.0000 0.4675 0.2186 0.6267 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 21 and 33 that are 3.5800 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_NdTa3O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTa3O9\n_chemical_formula_sum 'Nd4 Ta12 O36'\n_cell_volume 750.5708\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0293 0.5051 0.9997 1\n Nd Nd1 1 0.3615 0.4973 0.5000 1\n Nd Nd2 1 0.6839 0.5009 0.5000 1\n Nd Nd3 1 0.8564 0.0011 0.4997 1\n Ta Ta4 1 0.2622 0.2430 0.2520 1\n Ta Ta5 1 0.2623 0.2429 0.7478 1\n Ta Ta6 1 0.0974 0.7522 0.2491 1\n Ta Ta7 1 0.0974 0.7522 0.7508 1\n Ta Ta8 1 0.5886 0.2463 0.2429 1\n Ta Ta9 1 0.5888 0.2462 0.7569 1\n Ta Ta10 1 0.4257 0.7579 0.2437 1\n Ta Ta11 1 0.4257 0.7578 0.7563 1\n Ta Ta12 1 0.9290 0.2506 0.2434 1\n Ta Ta13 1 0.9290 0.2504 0.7566 1\n Ta Ta14 1 0.7540 0.7547 0.2468 1\n Ta Ta15 1 0.7541 0.7545 0.7535 1\n O O16 1 0.0779 0.2713 0.2227 1\n O O17 1 0.0779 0.2712 0.7771 1\n O O18 1 0.3363 0.0021 0.2502 1\n O O19 1 0.2429 0.2702 0.9999 1\n O O20 1 0.0776 0.7501 0.0000 1\n O O21 1 0.1560 0.5074 0.7597 1\n O O22 1 0.2428 0.2717 0.4999 1\n O O23 1 0.1558 0.5076 0.2402 1\n O O24 1 0.0735 0.7556 0.5000 1\n O O25 1 0.4087 0.2758 0.2604 1\n O O26 1 0.4089 0.2757 0.7395 1\n O O27 1 0.2611 0.7288 0.7298 1\n O O28 1 0.2610 0.7290 0.2703 1\n O O29 1 0.6664 0.9983 0.2613 1\n O O30 1 0.5916 0.2503 0.9999 1\n O O31 1 0.4214 0.7422 0.0000 1\n O O32 1 0.3363 0.0020 0.7497 1\n O O33 1 0.5048 0.4967 0.7272 1\n O O34 1 0.5661 0.2574 0.5000 1\n O O35 1 0.5046 0.4968 0.2727 1\n O O36 1 0.4208 0.7316 0.5000 1\n O O37 1 0.7492 0.2429 0.7019 1\n O O38 1 0.7491 0.2430 0.2980 1\n O O39 1 0.5907 0.7324 0.2700 1\n O O40 1 0.5907 0.7325 0.7303 1\n O O41 1 0.9929 0.0008 0.2652 1\n O O42 1 0.7633 0.7245 0.0002 1\n O O43 1 0.6669 0.9981 0.7388 1\n O O44 1 0.9033 0.2532 0.0000 1\n O O45 1 0.7535 0.7363 0.5002 1\n O O46 1 0.8247 0.4938 0.2626 1\n O O47 1 0.9162 0.2441 0.5000 1\n O O48 1 0.8246 0.4937 0.7376 1\n O O49 1 0.9161 0.7490 0.7486 1\n O O50 1 0.9157 0.7502 0.2523 1\n O O51 1 0.9928 0.0007 0.7348 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Ta12O36Zr\n_chemical_formula_sum \"Nd4 Ta12 O36 Zr1\"\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0293 0.5051 0.9997 1.0000\n Nd Nd2 1.0000 0.3615 0.4973 0.5000 1.0000\n Nd Nd3 1.0000 0.6839 0.5009 0.5000 1.0000\n Nd Nd4 1.0000 0.8564 0.0011 0.4997 1.0000\n Ta Ta1 1.0000 0.2622 0.2430 0.2520 1.0000\n Ta Ta2 1.0000 0.2623 0.2429 0.7478 1.0000\n Ta Ta3 1.0000 0.0974 0.7522 0.2491 1.0000\n Ta Ta4 1.0000 0.0974 0.7522 0.7508 1.0000\n Ta Ta5 1.0000 0.5886 0.2463 0.2429 1.0000\n Ta Ta6 1.0000 0.5888 0.2462 0.7569 1.0000\n Ta Ta7 1.0000 0.4257 0.7579 0.2437 1.0000\n Ta Ta8 1.0000 0.4257 0.7578 0.7563 1.0000\n Ta Ta9 1.0000 0.9290 0.2506 0.2434 1.0000\n Ta Ta10 1.0000 0.9290 0.2504 0.7566 1.0000\n Ta Ta11 1.0000 0.7540 0.7547 0.2468 1.0000\n Ta Ta12 1.0000 0.7541 0.7545 0.7535 1.0000\n O O1 1.0000 0.0779 0.2713 0.2227 1.0000\n O O2 1.0000 0.0779 0.2712 0.7771 1.0000\n O O3 1.0000 0.3363 0.0021 0.2502 1.0000\n O O4 1.0000 0.2429 0.2702 0.9999 1.0000\n O O5 1.0000 0.0776 0.7501 1e-06 1.0000\n O O6 1.0000 0.1560 0.5074 0.7597 1.0000\n O O7 1.0000 0.2428 0.2717 0.4999 1.0000\n O O8 1.0000 0.1558 0.5076 0.2402 1.0000\n O O9 1.0000 0.0735 0.7556 0.5000 1.0000\n O O10 1.0000 0.4087 0.2758 0.2604 1.0000\n O O11 1.0000 0.4089 0.2757 0.7395 1.0000\n O O12 1.0000 0.2611 0.7288 0.7298 1.0000\n O O13 1.0000 0.2610 0.7290 0.2703 1.0000\n O O14 1.0000 0.6664 0.9983 0.2613 1.0000\n O O15 1.0000 0.5916 0.2503 0.9999 1.0000\n O O16 1.0000 0.4214 0.7422 0.0000 1.0000\n O O17 1.0000 0.3363 0.0020 0.7497 1.0000\n O O18 1.0000 0.5048 0.4967 0.7272 1.0000\n O O19 1.0000 0.5661 0.2574 0.5000 1.0000\n O O20 1.0000 0.5046 0.4968 0.2727 1.0000\n O O21 1.0000 0.4208 0.7316 0.5000 1.0000\n O O22 1.0000 0.7492 0.2429 0.7019 1.0000\n O O23 1.0000 0.7491 0.2430 0.2980 1.0000\n O O24 1.0000 0.5907 0.7324 0.2700 1.0000\n O O25 1.0000 0.5907 0.7325 0.7303 1.0000\n O O26 1.0000 0.9929 0.0008 0.2652 1.0000\n O O27 1.0000 0.7633 0.7245 0.0002 1.0000\n O O28 1.0000 0.6669 0.9981 0.7388 1.0000\n O O29 1.0000 0.9033 0.2532 1e-05 1.0000\n O O30 1.0000 0.7535 0.7363 0.5002 1.0000\n O O31 1.0000 0.8247 0.4938 0.2626 1.0000\n O O32 1.0000 0.9162 0.2441 0.5000 1.0000\n O O33 1.0000 0.8246 0.4937 0.7376 1.0000\n O O34 1.0000 0.9161 0.7490 0.7486 1.0000\n O O35 1.0000 0.9157 0.7502 0.2523 1.0000\n O O36 1.0000 0.9928 0.0007 0.7348 1.0000\n Zr Zr1 1.0000 0.4571 0.4982 0.7317 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 16 and 38 that are 2.7000 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3TbTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3TbTi2Nb2O12\n_chemical_formula_sum 'Na6 Tb2 Ti4 Nb4 O24'\n_cell_volume 478.4001\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0046 0.9791 0.3707 1\n Na Na1 1 0.0046 0.9791 0.8793 1\n Na Na2 1 0.4954 0.4791 0.8793 1\n Na Na3 1 0.4954 0.4791 0.3707 1\n Na Na4 1 0.5133 0.5269 0.6250 1\n Na Na5 1 0.9867 0.0269 0.6250 1\n Tb Tb6 1 0.5090 0.5634 0.1250 1\n Tb Tb7 1 0.9910 0.0634 0.1250 1\n Ti Ti8 1 0.0089 0.5266 0.9984 1\n Ti Ti9 1 0.0089 0.5266 0.2516 1\n Ti Ti10 1 0.4911 0.0266 0.2516 1\n Ti Ti11 1 0.4911 0.0266 0.9984 1\n Nb Nb12 1 0.0037 0.5147 0.4980 1\n Nb Nb13 1 0.0037 0.5147 0.7520 1\n Nb Nb14 1 0.4963 0.0147 0.7520 1\n Nb Nb15 1 0.4963 0.0147 0.4980 1\n O O16 1 0.0921 0.4642 0.1250 1\n O O17 1 0.0812 0.4797 0.6250 1\n O O18 1 0.2152 0.2105 0.4767 1\n O O19 1 0.2045 0.1959 0.2604 1\n O O20 1 0.2152 0.2105 0.7733 1\n O O21 1 0.2045 0.1959 0.9896 1\n O O22 1 0.2955 0.6959 0.2604 1\n O O23 1 0.2848 0.7105 0.4767 1\n O O24 1 0.2848 0.7105 0.7733 1\n O O25 1 0.2955 0.6959 0.9896 1\n O O26 1 0.4079 0.9642 0.1250 1\n O O27 1 0.4188 0.9797 0.6250 1\n O O28 1 0.5761 0.0076 0.8798 1\n O O29 1 0.5761 0.0076 0.3702 1\n O O30 1 0.7052 0.2799 0.0316 1\n O O31 1 0.7052 0.2799 0.2184 1\n O O32 1 0.7217 0.2687 0.5193 1\n O O33 1 0.7217 0.2687 0.7307 1\n O O34 1 0.7948 0.7799 0.0316 1\n O O35 1 0.7948 0.7799 0.2184 1\n O O36 1 0.7783 0.7687 0.5193 1\n O O37 1 0.7783 0.7687 0.7307 1\n O O38 1 0.9239 0.5076 0.3702 1\n O O39 1 0.9239 0.5076 0.8798 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Tb2Ti4Nb4O24Au\n_chemical_formula_sum \"Na6 Tb2 Ti4 Nb4 O24 Au1\"\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0046 0.9791 0.3707 1.0000\n Na Na2 1.0000 0.0046 0.9791 0.8793 1.0000\n Na Na3 1.0000 0.4954 0.4791 0.8793 1.0000\n Na Na4 1.0000 0.4954 0.4791 0.3707 1.0000\n Na Na5 1.0000 0.5133 0.5269 0.6250 1.0000\n Na Na6 1.0000 0.9867 0.0269 0.6250 1.0000\n Tb Tb1 1.0000 0.5090 0.5634 0.1250 1.0000\n Tb Tb2 1.0000 0.9910 0.0634 0.1250 1.0000\n Ti Ti1 1.0000 0.0089 0.5266 0.9984 1.0000\n Ti Ti2 1.0000 0.0089 0.5266 0.2516 1.0000\n Ti Ti3 1.0000 0.4911 0.0266 0.2516 1.0000\n Ti Ti4 1.0000 0.4911 0.0266 0.9984 1.0000\n Nb Nb1 1.0000 0.0037 0.5147 0.4980 1.0000\n Nb Nb2 1.0000 0.0037 0.5147 0.7520 1.0000\n Nb Nb3 1.0000 0.4963 0.0147 0.7520 1.0000\n Nb Nb4 1.0000 0.4963 0.0147 0.4980 1.0000\n O O1 1.0000 0.0921 0.4642 0.1250 1.0000\n O O2 1.0000 0.0812 0.4797 0.6250 1.0000\n O O3 1.0000 0.2152 0.2105 0.4767 1.0000\n O O4 1.0000 0.2045 0.1959 0.2604 1.0000\n O O5 1.0000 0.2152 0.2105 0.7733 1.0000\n O O6 1.0000 0.2045 0.1959 0.9896 1.0000\n O O7 1.0000 0.2955 0.6959 0.2604 1.0000\n O O8 1.0000 0.2848 0.7105 0.4767 1.0000\n O O9 1.0000 0.2848 0.7105 0.7733 1.0000\n O O10 1.0000 0.2955 0.6959 0.9896 1.0000\n O O11 1.0000 0.4079 0.9642 0.1250 1.0000\n O O12 1.0000 0.4188 0.9797 0.6250 1.0000\n O O13 1.0000 0.5761 0.0076 0.8798 1.0000\n O O14 1.0000 0.5761 0.0076 0.3702 1.0000\n O O15 1.0000 0.7052 0.2799 0.0316 1.0000\n O O16 1.0000 0.7052 0.2799 0.2184 1.0000\n O O17 1.0000 0.7217 0.2687 0.5193 1.0000\n O O18 1.0000 0.7217 0.2687 0.7307 1.0000\n O O19 1.0000 0.7948 0.7799 0.0316 1.0000\n O O20 1.0000 0.7948 0.7799 0.2184 1.0000\n O O21 1.0000 0.7783 0.7687 0.5193 1.0000\n O O22 1.0000 0.7783 0.7687 0.7307 1.0000\n O O23 1.0000 0.9239 0.5076 0.3702 1.0000\n O O24 1.0000 0.9239 0.5076 0.8798 1.0000\n Au Au1 1.0000 0.4708 0.4839 0.2366 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 0 and 7 that are 1.0400 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoO3\n_chemical_formula_sum 'Li4 Co2 O6'\n_cell_volume 105.3905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3367 0.5021 0.1655 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Li Li2 1 0.6633 0.4979 0.8345 1\n Li Li3 1 0.5000 0.0000 0.5000 1\n Co Co4 1 0.1560 0.9942 0.8214 1\n Co Co5 1 0.8440 0.0058 0.1786 1\n O O6 1 0.7739 0.2169 0.0018 1\n O O7 1 0.4390 0.2361 0.3210 1\n O O8 1 0.0956 0.2303 0.6887 1\n O O9 1 0.9044 0.7697 0.3113 1\n O O10 1 0.5610 0.7639 0.6790 1\n O O11 1 0.2261 0.7831 0.9982 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Co2O6Fl\n_chemical_formula_sum \"Li4 Co2 O6 Fl1\"\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3367 0.5021 0.1655 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li3 1.0000 0.6633 0.4979 0.8345 1.0000\n Li Li4 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.1560 0.9942 0.8214 1.0000\n Co Co2 1.0000 0.8440 0.0058 0.1786 1.0000\n O O1 1.0000 0.7739 0.2169 0.0018 1.0000\n O O2 1.0000 0.4390 0.2361 0.3210 1.0000\n O O3 1.0000 0.0956 0.2303 0.6887 1.0000\n O O4 1.0000 0.9044 0.7697 0.3113 1.0000\n O O5 1.0000 0.5610 0.7639 0.6790 1.0000\n O O6 1.0000 0.2261 0.7831 0.9982 1.0000\n Fl Fl1 1.0000 0.3903 0.3629 0.2469 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 6 and 4 that are 1.3400 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 182.6547\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6035 0.1986 0.2026 1\n Li Li1 1 0.2009 0.3938 0.3995 1\n Li Li2 1 0.7991 0.6062 0.6005 1\n Li Li3 1 0.3965 0.8014 0.7974 1\n Li Li4 1 0.0000 0.0000 0.0000 1\n Li Li5 1 0.5000 0.0000 0.5000 1\n Mn Mn6 1 0.3041 0.6024 0.1030 1\n Mn Mn7 1 0.6959 0.3976 0.8970 1\n Co Co8 1 0.9107 0.8095 0.3104 1\n Co Co9 1 0.0893 0.1905 0.6896 1\n O O10 1 0.9659 0.8848 0.1610 1\n O O11 1 0.5586 0.0725 0.3471 1\n O O12 1 0.1540 0.2995 0.5645 1\n O O13 1 0.7624 0.4787 0.7510 1\n O O14 1 0.3735 0.6909 0.9546 1\n O O15 1 0.2376 0.5213 0.2490 1\n O O16 1 0.8460 0.7005 0.4355 1\n O O17 1 0.4414 0.9275 0.6529 1\n O O18 1 0.0341 0.1152 0.8390 1\n O O19 1 0.6265 0.3091 0.0454 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10Ru\n_chemical_formula_sum \"Li6 Mn2 Co2 O10 Ru1\"\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6035 0.1986 0.2026 1.0000\n Li Li2 1.0000 0.2009 0.3938 0.3995 1.0000\n Li Li3 1.0000 0.7991 0.6062 0.6005 1.0000\n Li Li4 1.0000 0.3965 0.8014 0.7974 1.0000\n Li Li5 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li6 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.3041 0.6024 0.1030 1.0000\n Mn Mn2 1.0000 0.6959 0.3976 0.8970 1.0000\n Co Co1 1.0000 0.9107 0.8095 0.3104 1.0000\n Co Co2 1.0000 0.0893 0.1905 0.6896 1.0000\n O O1 1.0000 0.9659 0.8848 0.1610 1.0000\n O O2 1.0000 0.5586 0.0725 0.3471 1.0000\n O O3 1.0000 0.1540 0.2995 0.5645 1.0000\n O O4 1.0000 0.7624 0.4787 0.7510 1.0000\n O O5 1.0000 0.3735 0.6909 0.9546 1.0000\n O O6 1.0000 0.2376 0.5213 0.2490 1.0000\n O O7 1.0000 0.8460 0.7005 0.4355 1.0000\n O O8 1.0000 0.4414 0.9275 0.6529 1.0000\n O O9 1.0000 0.0341 0.1152 0.8390 1.0000\n O O10 1.0000 0.6265 0.3091 0.0454 1.0000\n Ru Ru1 1.0000 0.1697 0.3362 0.0575 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 4 and 18 that are 1.0300 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 178.5420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2034 0.4966 0.8974 1\n Li Li1 1 0.7832 0.4930 0.0921 1\n Li Li2 1 0.4078 0.5002 0.2994 1\n Li Li3 1 0.0058 0.5089 0.5075 1\n Li Li4 1 0.5959 0.4987 0.7056 1\n Li Li5 1 0.4003 0.0018 0.8022 1\n Mn Mn6 1 0.0015 0.0035 0.9967 1\n Mn Mn7 1 0.2002 0.9985 0.4008 1\n Co Co8 1 0.5969 0.9995 0.1908 1\n Co Co9 1 0.8038 0.9980 0.6076 1\n O O10 1 0.9876 0.7671 0.7639 1\n O O11 1 0.6214 0.7749 0.9667 1\n O O12 1 0.1945 0.7815 0.1532 1\n O O13 1 0.8268 0.7684 0.3560 1\n O O14 1 0.4066 0.7791 0.5361 1\n O O15 1 0.3794 0.2319 0.0520 1\n O O16 1 0.0056 0.2210 0.2460 1\n O O17 1 0.5803 0.2221 0.4399 1\n O O18 1 0.1785 0.2257 0.6271 1\n O O19 1 0.8206 0.2296 0.8592 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O10Pb\n_chemical_formula_sum \"Li6 Mn2 Co2 O10 Pb1\"\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2034 0.4966 0.8974 1.0000\n Li Li2 1.0000 0.7832 0.4930 0.0921 1.0000\n Li Li3 1.0000 0.4078 0.5002 0.2994 1.0000\n Li Li4 1.0000 0.0058 0.5089 0.5075 1.0000\n Li Li5 1.0000 0.5959 0.4987 0.7056 1.0000\n Li Li6 1.0000 0.4003 0.0018 0.8022 1.0000\n Mn Mn1 1.0000 0.0015 0.0035 0.9967 1.0000\n Mn Mn2 1.0000 0.2002 0.9985 0.4008 1.0000\n Co Co1 1.0000 0.5969 0.9995 0.1908 1.0000\n Co Co2 1.0000 0.8038 0.9980 0.6076 1.0000\n O O1 1.0000 0.9876 0.7671 0.7639 1.0000\n O O2 1.0000 0.6214 0.7749 0.9667 1.0000\n O O3 1.0000 0.1945 0.7815 0.1532 1.0000\n O O4 1.0000 0.8268 0.7684 0.3560 1.0000\n O O5 1.0000 0.4066 0.7791 0.5361 1.0000\n O O6 1.0000 0.3794 0.2319 0.0520 1.0000\n O O7 1.0000 0.0056 0.2210 0.2460 1.0000\n O O8 1.0000 0.5803 0.2221 0.4399 1.0000\n O O9 1.0000 0.1785 0.2257 0.6271 1.0000\n O O10 1.0000 0.8206 0.2296 0.8592 1.0000\n Pb Pb1 1.0000 0.3945 0.3670 0.6677 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 3 and 12 that are 1.9900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Mn3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3O7\n_chemical_formula_sum 'Li8 Mn6 O14'\n_cell_volume 260.0495\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7115 0.7115 0.9306 1\n Li Li1 1 0.2885 0.2885 0.0694 1\n Li Li2 1 0.8653 0.8653 0.2090 1\n Li Li3 1 0.1347 0.1347 0.7910 1\n Li Li4 1 0.5731 0.5731 0.6430 1\n Li Li5 1 0.4269 0.4269 0.3570 1\n Li Li6 1 0.0000 0.0000 0.5000 1\n Li Li7 1 0.0000 0.0000 0.0000 1\n Mn Mn8 1 0.4364 0.4364 0.8630 1\n Mn Mn9 1 0.5636 0.5636 0.1370 1\n Mn Mn10 1 0.1406 0.1406 0.2821 1\n Mn Mn11 1 0.7129 0.7129 0.4281 1\n Mn Mn12 1 0.2871 0.2871 0.5719 1\n Mn Mn13 1 0.8594 0.8594 0.7179 1\n O O14 1 0.8630 0.8630 0.9547 1\n O O15 1 0.4428 0.4428 0.1114 1\n O O16 1 0.0050 0.0050 0.2366 1\n O O17 1 0.2992 0.2992 0.8181 1\n O O18 1 0.7195 0.7195 0.6687 1\n O O19 1 0.5739 0.5739 0.3797 1\n O O20 1 0.1446 0.1446 0.5256 1\n O O21 1 0.5572 0.5572 0.8886 1\n O O22 1 0.1370 0.1370 0.0453 1\n O O23 1 0.7008 0.7008 0.1819 1\n O O24 1 0.9950 0.9950 0.7634 1\n O O25 1 0.4261 0.4261 0.6203 1\n O O26 1 0.2805 0.2805 0.3313 1\n O O27 1 0.8554 0.8554 0.4744 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn6O14Ho\n_chemical_formula_sum \"Li8 Mn6 O14 Ho1\"\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7115 0.7115 0.9306 1.0000\n Li Li2 1.0000 0.2885 0.2885 0.0694 1.0000\n Li Li3 1.0000 0.8653 0.8653 0.2090 1.0000\n Li Li4 1.0000 0.1347 0.1347 0.7910 1.0000\n Li Li5 1.0000 0.5731 0.5731 0.6430 1.0000\n Li Li6 1.0000 0.4269 0.4269 0.3570 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li8 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.4364 0.4364 0.8630 1.0000\n Mn Mn2 1.0000 0.5636 0.5636 0.1370 1.0000\n Mn Mn3 1.0000 0.1406 0.1406 0.2821 1.0000\n Mn Mn4 1.0000 0.7129 0.7129 0.4281 1.0000\n Mn Mn5 1.0000 0.2871 0.2871 0.5719 1.0000\n Mn Mn6 1.0000 0.8594 0.8594 0.7179 1.0000\n O O1 1.0000 0.8630 0.8630 0.9547 1.0000\n O O2 1.0000 0.4428 0.4428 0.1114 1.0000\n O O3 1.0000 0.0050 0.0050 0.2366 1.0000\n O O4 1.0000 0.2992 0.2992 0.8181 1.0000\n O O5 1.0000 0.7195 0.7195 0.6687 1.0000\n O O6 1.0000 0.5739 0.5739 0.3797 1.0000\n O O7 1.0000 0.1446 0.1446 0.5256 1.0000\n O O8 1.0000 0.5572 0.5572 0.8886 1.0000\n O O9 1.0000 0.1370 0.1370 0.0453 1.0000\n O O10 1.0000 0.7008 0.7008 0.1819 1.0000\n O O11 1.0000 0.9950 0.9950 0.7634 1.0000\n O O12 1.0000 0.4261 0.4261 0.6203 1.0000\n O O13 1.0000 0.2805 0.2805 0.3313 1.0000\n O O14 1.0000 0.8554 0.8554 0.4744 1.0000\n Ho Ho1 1.0000 0.2351 0.2351 0.6466 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 26 and 19 that are 2.6300 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 252.1932\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4286 0.1429 0.2143 1\n Li Li1 1 0.2890 0.4220 0.6443 1\n Li Li2 1 0.1440 0.7120 0.0692 1\n Li Li3 1 0.9994 0.0012 0.5157 1\n Li Li4 1 0.8577 0.2845 0.9128 1\n Li Li5 1 0.7132 0.5737 0.3593 1\n Li Li6 1 0.5682 0.8637 0.7842 1\n Li Li7 1 0.4286 0.1429 0.7143 1\n Mn Mn8 1 0.9985 0.0030 0.9882 1\n Mn Mn9 1 0.8586 0.2827 0.4404 1\n Co Co10 1 0.7152 0.5696 0.8568 1\n Co Co11 1 0.5706 0.8588 0.2846 1\n Co Co12 1 0.2865 0.4269 0.1440 1\n Co Co13 1 0.1420 0.7161 0.5718 1\n O O14 1 0.4363 0.1273 0.9706 1\n O O15 1 0.2933 0.4134 0.3945 1\n O O16 1 0.1494 0.7013 0.8216 1\n O O17 1 0.0049 0.9902 0.2365 1\n O O18 1 0.8562 0.2875 0.6567 1\n O O19 1 0.7195 0.5611 0.1075 1\n O O20 1 0.5740 0.8520 0.5321 1\n O O21 1 0.4208 0.1584 0.4580 1\n O O22 1 0.2832 0.4337 0.8964 1\n O O23 1 0.1377 0.7247 0.3211 1\n O O24 1 0.0009 0.9982 0.7719 1\n O O25 1 0.8523 0.2955 0.1921 1\n O O26 1 0.7078 0.5844 0.6070 1\n O O27 1 0.5638 0.8723 0.0341 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14K\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 K1\"\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4286 0.1429 0.2143 1.0000\n Li Li2 1.0000 0.2890 0.4220 0.6443 1.0000\n Li Li3 1.0000 0.1440 0.7120 0.0692 1.0000\n Li Li4 1.0000 0.9994 0.0012 0.5157 1.0000\n Li Li5 1.0000 0.8577 0.2845 0.9128 1.0000\n Li Li6 1.0000 0.7132 0.5737 0.3593 1.0000\n Li Li7 1.0000 0.5682 0.8637 0.7842 1.0000\n Li Li8 1.0000 0.4286 0.1429 0.7143 1.0000\n Mn Mn1 1.0000 0.9985 0.0030 0.9882 1.0000\n Mn Mn2 1.0000 0.8586 0.2827 0.4404 1.0000\n Co Co1 1.0000 0.7152 0.5696 0.8568 1.0000\n Co Co2 1.0000 0.5706 0.8588 0.2846 1.0000\n Co Co3 1.0000 0.2865 0.4269 0.1440 1.0000\n Co Co4 1.0000 0.1420 0.7161 0.5718 1.0000\n O O1 1.0000 0.4363 0.1273 0.9706 1.0000\n O O2 1.0000 0.2933 0.4134 0.3945 1.0000\n O O3 1.0000 0.1494 0.7013 0.8216 1.0000\n O O4 1.0000 0.0049 0.9902 0.2365 1.0000\n O O5 1.0000 0.8562 0.2875 0.6567 1.0000\n O O6 1.0000 0.7195 0.5611 0.1075 1.0000\n O O7 1.0000 0.5740 0.8520 0.5321 1.0000\n O O8 1.0000 0.4208 0.1584 0.4580 1.0000\n O O9 1.0000 0.2832 0.4337 0.8964 1.0000\n O O10 1.0000 0.1377 0.7247 0.3211 1.0000\n O O11 1.0000 0.0009 0.9982 0.7719 1.0000\n O O12 1.0000 0.8523 0.2955 0.1921 1.0000\n O O13 1.0000 0.7078 0.5844 0.6070 1.0000\n O O14 1.0000 0.5638 0.8723 0.0341 1.0000\n K K1 1.0000 0.7150 0.5699 0.2967 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 17 and 5 that are 1.4500 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 258.8905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7177 0.7177 0.9272 1\n Li Li1 1 0.1398 0.1398 0.7872 1\n Li Li2 1 0.5745 0.5745 0.6411 1\n Li Li3 1 0.0070 0.0070 0.4983 1\n Li Li4 1 0.4207 0.4207 0.3587 1\n Li Li5 1 0.8549 0.8549 0.2152 1\n Li Li6 1 0.2838 0.2838 0.0724 1\n Li Li7 1 0.7149 0.7149 0.4285 1\n Mn Mn8 1 0.0007 0.0007 0.0001 1\n Mn Mn9 1 0.8565 0.8565 0.7142 1\n Co Co10 1 0.4286 0.4286 0.8572 1\n Co Co11 1 0.2886 0.2886 0.5718 1\n Co Co12 1 0.1405 0.1405 0.2849 1\n Co Co13 1 0.5713 0.5713 0.1433 1\n O O14 1 0.3792 0.3792 0.9671 1\n O O15 1 0.7790 0.7790 0.8242 1\n O O16 1 0.2352 0.2352 0.6809 1\n O O17 1 0.6528 0.6528 0.5425 1\n O O18 1 0.0734 0.0734 0.3911 1\n O O19 1 0.5138 0.5138 0.2532 1\n O O20 1 0.9258 0.9258 0.1108 1\n O O21 1 0.0779 0.0779 0.8902 1\n O O22 1 0.4785 0.4785 0.7471 1\n O O23 1 0.9152 0.9152 0.6036 1\n O O24 1 0.3551 0.3551 0.4659 1\n O O25 1 0.7759 0.7759 0.3143 1\n O O26 1 0.2181 0.2181 0.1755 1\n O O27 1 0.6207 0.6207 0.0335 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Hf\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Hf1\"\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7177 0.7177 0.9272 1.0000\n Li Li2 1.0000 0.1398 0.1398 0.7872 1.0000\n Li Li3 1.0000 0.5745 0.5745 0.6411 1.0000\n Li Li4 1.0000 0.0070 0.0070 0.4983 1.0000\n Li Li5 1.0000 0.4207 0.4207 0.3587 1.0000\n Li Li6 1.0000 0.8549 0.8549 0.2152 1.0000\n Li Li7 1.0000 0.2838 0.2838 0.0724 1.0000\n Li Li8 1.0000 0.7149 0.7149 0.4285 1.0000\n Mn Mn1 1.0000 0.0007 0.0007 0.0001 1.0000\n Mn Mn2 1.0000 0.8565 0.8565 0.7142 1.0000\n Co Co1 1.0000 0.4286 0.4286 0.8572 1.0000\n Co Co2 1.0000 0.2886 0.2886 0.5718 1.0000\n Co Co3 1.0000 0.1405 0.1405 0.2849 1.0000\n Co Co4 1.0000 0.5713 0.5713 0.1433 1.0000\n O O1 1.0000 0.3792 0.3792 0.9671 1.0000\n O O2 1.0000 0.7790 0.7790 0.8242 1.0000\n O O3 1.0000 0.2352 0.2352 0.6809 1.0000\n O O4 1.0000 0.6528 0.6528 0.5425 1.0000\n O O5 1.0000 0.0734 0.0734 0.3911 1.0000\n O O6 1.0000 0.5138 0.5138 0.2532 1.0000\n O O7 1.0000 0.9258 0.9258 0.1108 1.0000\n O O8 1.0000 0.0779 0.0779 0.8902 1.0000\n O O9 1.0000 0.4785 0.4785 0.7471 1.0000\n O O10 1.0000 0.9152 0.9152 0.6036 1.0000\n O O11 1.0000 0.3551 0.3551 0.4659 1.0000\n O O12 1.0000 0.7759 0.7759 0.3143 1.0000\n O O13 1.0000 0.2181 0.2181 0.1755 1.0000\n O O14 1.0000 0.6207 0.6207 0.0335 1.0000\n Hf Hf1 1.0000 0.6789 0.6789 0.5003 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 12 and 3 that are 1.5200 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 256.3945\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4299 0.1425 0.8559 1\n Li Li1 1 0.8520 0.2833 0.7132 1\n Li Li2 1 0.2856 0.4218 0.5720 1\n Li Li3 1 0.7144 0.5782 0.4280 1\n Li Li4 1 0.1480 0.7167 0.2868 1\n Li Li5 1 0.5701 0.8575 0.1441 1\n Li Li6 1 0.0000 0.0000 0.0000 1\n Li Li7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.7064 0.5724 0.9267 1\n Mn Mn9 1 0.2936 0.4276 0.0733 1\n Co Co10 1 0.1373 0.7145 0.7817 1\n Co Co11 1 0.5686 0.8641 0.6363 1\n Co Co12 1 0.4314 0.1359 0.3637 1\n Co Co13 1 0.8627 0.2855 0.2183 1\n O O14 1 0.0388 0.8447 0.8866 1\n O O15 1 0.5203 0.9763 0.7420 1\n O O16 1 0.9186 0.1166 0.6095 1\n O O17 1 0.3566 0.2814 0.4533 1\n O O18 1 0.7635 0.4068 0.3201 1\n O O19 1 0.2349 0.5546 0.1782 1\n O O20 1 0.6188 0.7011 0.0326 1\n O O21 1 0.7651 0.4454 0.8218 1\n O O22 1 0.2365 0.5932 0.6799 1\n O O23 1 0.6434 0.7186 0.5467 1\n O O24 1 0.0814 0.8834 0.3905 1\n O O25 1 0.4797 0.0237 0.2580 1\n O O26 1 0.9612 0.1553 0.1134 1\n O O27 1 0.3812 0.2989 0.9674 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Tm\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Tm1\"\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4299 0.1425 0.8559 1.0000\n Li Li2 1.0000 0.8520 0.2833 0.7132 1.0000\n Li Li3 1.0000 0.2856 0.4218 0.5720 1.0000\n Li Li4 1.0000 0.7144 0.5782 0.4280 1.0000\n Li Li5 1.0000 0.1480 0.7167 0.2868 1.0000\n Li Li6 1.0000 0.5701 0.8575 0.1441 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li8 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.7064 0.5724 0.9267 1.0000\n Mn Mn2 1.0000 0.2936 0.4276 0.0733 1.0000\n Co Co1 1.0000 0.1373 0.7145 0.7817 1.0000\n Co Co2 1.0000 0.5686 0.8641 0.6363 1.0000\n Co Co3 1.0000 0.4314 0.1359 0.3637 1.0000\n Co Co4 1.0000 0.8627 0.2855 0.2183 1.0000\n O O1 1.0000 0.0388 0.8447 0.8866 1.0000\n O O2 1.0000 0.5203 0.9763 0.7420 1.0000\n O O3 1.0000 0.9186 0.1166 0.6095 1.0000\n O O4 1.0000 0.3566 0.2814 0.4533 1.0000\n O O5 1.0000 0.7635 0.4068 0.3201 1.0000\n O O6 1.0000 0.2349 0.5546 0.1782 1.0000\n O O7 1.0000 0.6188 0.7011 0.0326 1.0000\n O O8 1.0000 0.7651 0.4454 0.8218 1.0000\n O O9 1.0000 0.2365 0.5932 0.6799 1.0000\n O O10 1.0000 0.6434 0.7186 0.5467 1.0000\n O O11 1.0000 0.0814 0.8834 0.3905 1.0000\n O O12 1.0000 0.4797 0.0237 0.2580 1.0000\n O O13 1.0000 0.9612 0.1553 0.1134 1.0000\n O O14 1.0000 0.3812 0.2989 0.9674 1.0000\n Tm Tm1 1.0000 0.5793 0.3670 0.3973 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 15 and 20 that are 0.7700 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 250.4507\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5082 0.2140 0.0780 1\n Li Li1 1 0.5059 0.4856 0.4935 1\n Li Li2 1 0.5014 0.6453 0.2156 1\n Li Li3 1 0.5024 0.9274 0.6439 1\n Li Li4 1 0.5008 0.0752 0.3647 1\n Li Li5 1 0.4856 0.3542 0.7739 1\n Li Li6 1 0.4979 0.7893 0.9309 1\n Li Li7 1 0.9950 0.2851 0.4281 1\n Mn Mn8 1 0.0040 0.0031 0.0051 1\n Mn Mn9 1 0.9994 0.4281 0.1438 1\n Co Co10 1 0.9983 0.5720 0.8569 1\n Co Co11 1 0.0117 0.8733 0.2968 1\n Co Co12 1 0.9873 0.1490 0.7033 1\n Co Co13 1 0.0006 0.7061 0.5680 1\n O O14 1 0.2164 0.9725 0.8221 1\n O O15 1 0.2235 0.2450 0.2275 1\n O O16 1 0.2194 0.4002 0.9613 1\n O O17 1 0.2313 0.6573 0.3766 1\n O O18 1 0.2376 0.8396 0.1090 1\n O O19 1 0.2399 0.0893 0.5317 1\n O O20 1 0.2204 0.5486 0.6896 1\n O O21 1 0.7713 0.4683 0.3113 1\n O O22 1 0.7800 0.7600 0.7701 1\n O O23 1 0.7695 0.8867 0.4686 1\n O O24 1 0.7774 0.1855 0.9134 1\n O O25 1 0.7524 0.3117 0.6114 1\n O O26 1 0.7892 0.6037 0.0393 1\n O O27 1 0.7731 0.0239 0.1656 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O14Ir\n_chemical_formula_sum \"Li8 Mn2 Co4 O14 Ir1\"\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5082 0.2140 0.0780 1.0000\n Li Li2 1.0000 0.5059 0.4856 0.4935 1.0000\n Li Li3 1.0000 0.5014 0.6453 0.2156 1.0000\n Li Li4 1.0000 0.5024 0.9274 0.6439 1.0000\n Li Li5 1.0000 0.5008 0.0752 0.3647 1.0000\n Li Li6 1.0000 0.4856 0.3542 0.7739 1.0000\n Li Li7 1.0000 0.4979 0.7893 0.9309 1.0000\n Li Li8 1.0000 0.9950 0.2851 0.4281 1.0000\n Mn Mn1 1.0000 0.0040 0.0031 0.0051 1.0000\n Mn Mn2 1.0000 0.9994 0.4281 0.1438 1.0000\n Co Co1 1.0000 0.9983 0.5720 0.8569 1.0000\n Co Co2 1.0000 0.0117 0.8733 0.2968 1.0000\n Co Co3 1.0000 0.9873 0.1490 0.7033 1.0000\n Co Co4 1.0000 0.0006 0.7061 0.5680 1.0000\n O O1 1.0000 0.2164 0.9725 0.8221 1.0000\n O O2 1.0000 0.2235 0.2450 0.2275 1.0000\n O O3 1.0000 0.2194 0.4002 0.9613 1.0000\n O O4 1.0000 0.2313 0.6573 0.3766 1.0000\n O O5 1.0000 0.2376 0.8396 0.1090 1.0000\n O O6 1.0000 0.2399 0.0893 0.5317 1.0000\n O O7 1.0000 0.2204 0.5486 0.6896 1.0000\n O O8 1.0000 0.7713 0.4683 0.3113 1.0000\n O O9 1.0000 0.7800 0.7600 0.7701 1.0000\n O O10 1.0000 0.7695 0.8867 0.4686 1.0000\n O O11 1.0000 0.7774 0.1855 0.9134 1.0000\n O O12 1.0000 0.7524 0.3117 0.6114 1.0000\n O O13 1.0000 0.7892 0.6037 0.0393 1.0000\n O O14 1.0000 0.7731 0.0239 0.1656 1.0000\n Ir Ir1 1.0000 0.2227 0.3186 0.3394 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 3 and 11 that are 2.5800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 215.3891\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5081 0.0871 0.8147 1\n Li Li1 1 0.5053 0.5820 0.8238 1\n Li Li2 1 0.5013 0.2528 0.5066 1\n Li Li3 1 0.5069 0.7532 0.5024 1\n Li Li4 1 0.4910 0.4139 0.1764 1\n Li Li5 1 0.4917 0.9141 0.1733 1\n Li Li6 1 0.9990 0.1668 0.6667 1\n Mn Mn7 1 0.0022 0.0002 0.9971 1\n Mn Mn8 1 0.9969 0.4947 0.9968 1\n Co Co9 1 0.9959 0.6571 0.6602 1\n Co Co10 1 0.9935 0.3278 0.3448 1\n Co Co11 1 0.0126 0.8438 0.3511 1\n O O12 1 0.2235 0.7845 0.9256 1\n O O13 1 0.2222 0.2869 0.9293 1\n O O14 1 0.2411 0.9507 0.5698 1\n O O15 1 0.2340 0.4723 0.5837 1\n O O16 1 0.2245 0.1143 0.2368 1\n O O17 1 0.2127 0.6031 0.2385 1\n O O18 1 0.7704 0.3892 0.7663 1\n O O19 1 0.7845 0.8745 0.7630 1\n O O20 1 0.7573 0.5495 0.4177 1\n O O21 1 0.7614 0.0533 0.4032 1\n O O22 1 0.7866 0.7174 0.0818 1\n O O23 1 0.7774 0.2107 0.0704 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12H\n_chemical_formula_sum \"Li7 Mn2 Co3 O12 H1\"\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5081 0.0871 0.8147 1.0000\n Li Li2 1.0000 0.5053 0.5820 0.8238 1.0000\n Li Li3 1.0000 0.5013 0.2528 0.5066 1.0000\n Li Li4 1.0000 0.5069 0.7532 0.5024 1.0000\n Li Li5 1.0000 0.4910 0.4139 0.1764 1.0000\n Li Li6 1.0000 0.4917 0.9141 0.1733 1.0000\n Li Li7 1.0000 0.9990 0.1668 0.6667 1.0000\n Mn Mn1 1.0000 0.0022 0.0002 0.9971 1.0000\n Mn Mn2 1.0000 0.9969 0.4947 0.9968 1.0000\n Co Co1 1.0000 0.9959 0.6571 0.6602 1.0000\n Co Co2 1.0000 0.9935 0.3278 0.3448 1.0000\n Co Co3 1.0000 0.0126 0.8438 0.3511 1.0000\n O O1 1.0000 0.2235 0.7845 0.9256 1.0000\n O O2 1.0000 0.2222 0.2869 0.9293 1.0000\n O O3 1.0000 0.2411 0.9507 0.5698 1.0000\n O O4 1.0000 0.2340 0.4723 0.5837 1.0000\n O O5 1.0000 0.2245 0.1143 0.2368 1.0000\n O O6 1.0000 0.2127 0.6031 0.2385 1.0000\n O O7 1.0000 0.7704 0.3892 0.7663 1.0000\n O O8 1.0000 0.7845 0.8745 0.7630 1.0000\n O O9 1.0000 0.7573 0.5495 0.4177 1.0000\n O O10 1.0000 0.7614 0.0533 0.4032 1.0000\n O O11 1.0000 0.7866 0.7174 0.0818 1.0000\n O O12 1.0000 0.7774 0.2107 0.0704 1.0000\n H H1 1.0000 0.0681 0.8336 0.3681 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 9 and 7 that are 2.5500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 212.9071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0013 0.0033 0.2512 1\n Li Li1 1 0.3279 0.6639 0.5854 1\n Li Li2 1 0.6628 0.3298 0.4197 1\n Li Li3 1 0.0025 0.9963 0.7493 1\n Li Li4 1 0.6752 0.3476 0.9140 1\n Li Li5 1 0.3322 0.6603 0.0768 1\n Li Li6 1 0.3241 0.6605 0.8364 1\n Mn Mn7 1 0.9890 0.9891 0.9964 1\n Mn Mn8 1 0.3419 0.6675 0.3324 1\n Co Co9 1 0.6696 0.3490 0.6745 1\n Co Co10 1 0.9981 0.0038 0.5023 1\n Co Co11 1 0.6749 0.3326 0.1645 1\n O O12 1 0.5153 0.0149 0.1143 1\n O O13 1 0.8169 0.6816 0.4555 1\n O O14 1 0.1925 0.3415 0.2777 1\n O O15 1 0.4827 0.0211 0.6210 1\n O O16 1 0.1376 0.3287 0.7826 1\n O O17 1 0.8374 0.6889 0.9635 1\n O O18 1 0.5244 0.9916 0.3785 1\n O O19 1 0.8207 0.6375 0.7010 1\n O O20 1 0.1788 0.3150 0.5448 1\n O O21 1 0.4811 0.0026 0.8911 1\n O O22 1 0.1517 0.3200 0.0547 1\n O O23 1 0.8614 0.6528 0.2122 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Mn2Co3O12Pa\n_chemical_formula_sum \"Li7 Mn2 Co3 O12 Pa1\"\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0013 0.0033 0.2512 1.0000\n Li Li2 1.0000 0.3279 0.6639 0.5854 1.0000\n Li Li3 1.0000 0.6628 0.3298 0.4197 1.0000\n Li Li4 1.0000 0.0025 0.9963 0.7493 1.0000\n Li Li5 1.0000 0.6752 0.3476 0.9140 1.0000\n Li Li6 1.0000 0.3322 0.6603 0.0768 1.0000\n Li Li7 1.0000 0.3241 0.6605 0.8364 1.0000\n Mn Mn1 1.0000 0.9890 0.9891 0.9964 1.0000\n Mn Mn2 1.0000 0.3419 0.6675 0.3324 1.0000\n Co Co1 1.0000 0.6696 0.3490 0.6745 1.0000\n Co Co2 1.0000 0.9981 0.0038 0.5023 1.0000\n Co Co3 1.0000 0.6749 0.3326 0.1645 1.0000\n O O1 1.0000 0.5153 0.0149 0.1143 1.0000\n O O2 1.0000 0.8169 0.6816 0.4555 1.0000\n O O3 1.0000 0.1925 0.3415 0.2777 1.0000\n O O4 1.0000 0.4827 0.0211 0.6210 1.0000\n O O5 1.0000 0.1376 0.3287 0.7826 1.0000\n O O6 1.0000 0.8374 0.6889 0.9635 1.0000\n O O7 1.0000 0.5244 0.9916 0.3785 1.0000\n O O8 1.0000 0.8207 0.6375 0.7010 1.0000\n O O9 1.0000 0.1788 0.3150 0.5448 1.0000\n O O10 1.0000 0.4811 0.0026 0.8911 1.0000\n O O11 1.0000 0.1517 0.3200 0.0547 1.0000\n O O12 1.0000 0.8614 0.6528 0.2122 1.0000\n Pa Pa1 1.0000 0.8392 0.6888 0.8454 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 15 and 22 that are 2.8700 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 285.9910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5013 0.9381 0.1842 1\n Li Li1 1 0.5052 0.5624 0.3041 1\n Li Li2 1 0.5002 0.8124 0.5658 1\n Li Li3 1 0.4979 0.4411 0.6848 1\n Li Li4 1 0.4972 0.6802 0.9454 1\n Li Li5 1 0.4912 0.3196 0.0624 1\n Li Li6 1 0.4972 0.1885 0.4364 1\n Li Li7 1 0.5070 0.0573 0.8149 1\n Li Li8 1 0.0001 0.6242 0.1242 1\n Mn Mn9 1 0.0109 0.9959 0.9998 1\n Mn Mn10 1 0.9940 0.5010 0.4981 1\n Co Co11 1 0.9923 0.2622 0.2467 1\n Co Co12 1 0.0002 0.8734 0.3710 1\n Co Co13 1 0.0007 0.1237 0.6237 1\n Co Co14 1 0.9971 0.7493 0.7578 1\n Co Co15 1 0.0007 0.3837 0.8801 1\n O O16 1 0.2281 0.1577 0.0302 1\n O O17 1 0.2317 0.8020 0.1522 1\n O O18 1 0.2192 0.0332 0.4158 1\n O O19 1 0.2195 0.6543 0.5361 1\n O O20 1 0.2412 0.9039 0.7965 1\n O O21 1 0.2392 0.5220 0.8966 1\n O O22 1 0.2234 0.4033 0.2950 1\n O O23 1 0.2115 0.2893 0.6454 1\n O O24 1 0.7751 0.7146 0.3603 1\n O O25 1 0.7607 0.3550 0.4644 1\n O O26 1 0.7705 0.5860 0.7114 1\n O O27 1 0.7942 0.2028 0.8419 1\n O O28 1 0.7574 0.4558 0.0906 1\n O O29 1 0.7762 0.0873 0.2078 1\n O O30 1 0.7777 0.9717 0.5968 1\n O O31 1 0.7813 0.8481 0.9598 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Au\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Au1\"\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5013 0.9381 0.1842 1.0000\n Li Li2 1.0000 0.5052 0.5624 0.3041 1.0000\n Li Li3 1.0000 0.5002 0.8124 0.5658 1.0000\n Li Li4 1.0000 0.4979 0.4411 0.6848 1.0000\n Li Li5 1.0000 0.4972 0.6802 0.9454 1.0000\n Li Li6 1.0000 0.4912 0.3196 0.0624 1.0000\n Li Li7 1.0000 0.4972 0.1885 0.4364 1.0000\n Li Li8 1.0000 0.5070 0.0573 0.8149 1.0000\n Li Li9 1.0000 0.0001 0.6242 0.1242 1.0000\n Mn Mn1 1.0000 0.0109 0.9959 0.9998 1.0000\n Mn Mn2 1.0000 0.9940 0.5010 0.4981 1.0000\n Co Co1 1.0000 0.9923 0.2622 0.2467 1.0000\n Co Co2 1.0000 0.0002 0.8734 0.3710 1.0000\n Co Co3 1.0000 0.0007 0.1237 0.6237 1.0000\n Co Co4 1.0000 0.9971 0.7493 0.7578 1.0000\n Co Co5 1.0000 0.0007 0.3837 0.8801 1.0000\n O O1 1.0000 0.2281 0.1577 0.0302 1.0000\n O O2 1.0000 0.2317 0.8020 0.1522 1.0000\n O O3 1.0000 0.2192 0.0332 0.4158 1.0000\n O O4 1.0000 0.2195 0.6543 0.5361 1.0000\n O O5 1.0000 0.2412 0.9039 0.7965 1.0000\n O O6 1.0000 0.2392 0.5220 0.8966 1.0000\n O O7 1.0000 0.2234 0.4033 0.2950 1.0000\n O O8 1.0000 0.2115 0.2893 0.6454 1.0000\n O O9 1.0000 0.7751 0.7146 0.3603 1.0000\n O O10 1.0000 0.7607 0.3550 0.4644 1.0000\n O O11 1.0000 0.7705 0.5860 0.7114 1.0000\n O O12 1.0000 0.7942 0.2028 0.8419 1.0000\n O O13 1.0000 0.7574 0.4558 0.0906 1.0000\n O O14 1.0000 0.7762 0.0873 0.2078 1.0000\n O O15 1.0000 0.7777 0.9717 0.5968 1.0000\n O O16 1.0000 0.7813 0.8481 0.9598 1.0000\n Au Au1 1.0000 0.1415 0.3961 0.5101 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 19 and 27 that are 0.6600 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 286.9767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2465 0.9989 0.2588 1\n Li Li1 1 0.2632 0.2530 0.7310 1\n Li Li2 1 0.2602 0.5059 0.2615 1\n Li Li3 1 0.7425 0.2577 0.2669 1\n Li Li4 1 0.7398 0.4941 0.7385 1\n Li Li5 1 0.7368 0.7470 0.2690 1\n Li Li6 1 0.2575 0.7423 0.7331 1\n Li Li7 1 0.7535 0.0011 0.7412 1\n Li Li8 1 0.5000 0.5000 0.5000 1\n Mn Mn9 1 0.0000 0.0000 0.0000 1\n Mn Mn10 1 0.0000 0.5000 0.0000 1\n Co Co11 1 0.9819 0.2597 0.5033 1\n Co Co12 1 0.0181 0.7403 0.4967 1\n Co Co13 1 0.4998 0.7518 0.0012 1\n Co Co14 1 0.5000 0.0000 0.5000 1\n Co Co15 1 0.5002 0.2482 0.9988 1\n O O16 1 0.1454 0.7687 0.1122 1\n O O17 1 0.1365 0.0025 0.6158 1\n O O18 1 0.1295 0.2433 0.1046 1\n O O19 1 0.6329 0.9940 0.1045 1\n O O20 1 0.6377 0.2457 0.6200 1\n O O21 1 0.6218 0.4899 0.1061 1\n O O22 1 0.1020 0.5085 0.6243 1\n O O23 1 0.6232 0.7756 0.6107 1\n O O24 1 0.3768 0.2244 0.3893 1\n O O25 1 0.3782 0.5101 0.8939 1\n O O26 1 0.3623 0.7543 0.3800 1\n O O27 1 0.8980 0.4915 0.3757 1\n O O28 1 0.8705 0.7567 0.8954 1\n O O29 1 0.8635 0.9975 0.3842 1\n O O30 1 0.3671 0.0060 0.8955 1\n O O31 1 0.8546 0.2313 0.8878 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16W\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 W1\"\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2465 0.9989 0.2588 1.0000\n Li Li2 1.0000 0.2632 0.2530 0.7310 1.0000\n Li Li3 1.0000 0.2602 0.5059 0.2615 1.0000\n Li Li4 1.0000 0.7425 0.2577 0.2669 1.0000\n Li Li5 1.0000 0.7398 0.4941 0.7385 1.0000\n Li Li6 1.0000 0.7368 0.7470 0.2690 1.0000\n Li Li7 1.0000 0.2575 0.7423 0.7331 1.0000\n Li Li8 1.0000 0.7535 0.0011 0.7412 1.0000\n Li Li9 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.9819 0.2597 0.5033 1.0000\n Co Co2 1.0000 0.0181 0.7403 0.4967 1.0000\n Co Co3 1.0000 0.4998 0.7518 0.0012 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co5 1.0000 0.5002 0.2482 0.9988 1.0000\n O O1 1.0000 0.1454 0.7687 0.1122 1.0000\n O O2 1.0000 0.1365 0.0025 0.6158 1.0000\n O O3 1.0000 0.1295 0.2433 0.1046 1.0000\n O O4 1.0000 0.6329 0.9940 0.1045 1.0000\n O O5 1.0000 0.6377 0.2457 0.6200 1.0000\n O O6 1.0000 0.6218 0.4899 0.1061 1.0000\n O O7 1.0000 0.1020 0.5085 0.6243 1.0000\n O O8 1.0000 0.6232 0.7756 0.6107 1.0000\n O O9 1.0000 0.3768 0.2244 0.3893 1.0000\n O O10 1.0000 0.3782 0.5101 0.8939 1.0000\n O O11 1.0000 0.3623 0.7543 0.3800 1.0000\n O O12 1.0000 0.8980 0.4915 0.3757 1.0000\n O O13 1.0000 0.8705 0.7567 0.8954 1.0000\n O O14 1.0000 0.8635 0.9975 0.3842 1.0000\n O O15 1.0000 0.3671 0.0060 0.8955 1.0000\n O O16 1.0000 0.8546 0.2313 0.8878 1.0000\n W W1 1.0000 0.6739 0.9164 0.1464 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 18 and 20 that are 1.4800 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.2925\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2515 0.5033 0.2504 1\n Li Li1 1 0.3785 0.1227 0.4970 1\n Li Li2 1 0.4967 0.7485 0.7496 1\n Li Li3 1 0.6225 0.3775 0.0000 1\n Li Li4 1 0.7517 0.0042 0.2532 1\n Li Li5 1 0.8773 0.6215 0.5030 1\n Li Li6 1 0.9958 0.2483 0.7468 1\n Li Li7 1 0.1211 0.8789 0.0000 1\n Li Li8 1 0.8724 0.1276 0.5000 1\n Mn Mn9 1 0.0038 0.7497 0.7520 1\n Mn Mn10 1 0.2503 0.9962 0.2480 1\n Co Co11 1 0.1268 0.3720 0.0031 1\n Co Co12 1 0.3731 0.6269 0.5000 1\n Co Co13 1 0.5078 0.2507 0.7418 1\n Co Co14 1 0.6280 0.8732 0.9969 1\n Co Co15 1 0.7493 0.4922 0.2582 1\n O O16 1 0.2937 0.5704 0.8791 1\n O O17 1 0.4339 0.1798 0.1108 1\n O O18 1 0.5580 0.8097 0.3514 1\n O O19 1 0.6657 0.4546 0.5987 1\n O O20 1 0.8088 0.0526 0.8711 1\n O O21 1 0.9408 0.6893 0.0965 1\n O O22 1 0.0712 0.2971 0.3629 1\n O O23 1 0.2016 0.9269 0.5808 1\n O O24 1 0.1903 0.4420 0.6486 1\n O O25 1 0.3107 0.0592 0.9035 1\n O O26 1 0.4296 0.7063 0.1209 1\n O O27 1 0.5454 0.3343 0.4013 1\n O O28 1 0.7029 0.9288 0.6371 1\n O O29 1 0.8202 0.5661 0.8892 1\n O O30 1 0.9474 0.1912 0.1289 1\n O O31 1 0.0731 0.7984 0.4192 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Cd\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Cd1\"\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2515 0.5033 0.2504 1.0000\n Li Li2 1.0000 0.3785 0.1227 0.4970 1.0000\n Li Li3 1.0000 0.4967 0.7485 0.7496 1.0000\n Li Li4 1.0000 0.6225 0.3775 0.0000 1.0000\n Li Li5 1.0000 0.7517 0.0042 0.2532 1.0000\n Li Li6 1.0000 0.8773 0.6215 0.5030 1.0000\n Li Li7 1.0000 0.9958 0.2483 0.7468 1.0000\n Li Li8 1.0000 0.1211 0.8789 0.0000 1.0000\n Li Li9 1.0000 0.8724 0.1276 0.5000 1.0000\n Mn Mn1 1.0000 0.0038 0.7497 0.7520 1.0000\n Mn Mn2 1.0000 0.2503 0.9962 0.2480 1.0000\n Co Co1 1.0000 0.1268 0.3720 0.0031 1.0000\n Co Co2 1.0000 0.3731 0.6269 0.5000 1.0000\n Co Co3 1.0000 0.5078 0.2507 0.7418 1.0000\n Co Co4 1.0000 0.6280 0.8732 0.9969 1.0000\n Co Co5 1.0000 0.7493 0.4922 0.2582 1.0000\n O O1 1.0000 0.2937 0.5704 0.8791 1.0000\n O O2 1.0000 0.4339 0.1798 0.1108 1.0000\n O O3 1.0000 0.5580 0.8097 0.3514 1.0000\n O O4 1.0000 0.6657 0.4546 0.5987 1.0000\n O O5 1.0000 0.8088 0.0526 0.8711 1.0000\n O O6 1.0000 0.9408 0.6893 0.0965 1.0000\n O O7 1.0000 0.0712 0.2971 0.3629 1.0000\n O O8 1.0000 0.2016 0.9269 0.5808 1.0000\n O O9 1.0000 0.1903 0.4420 0.6486 1.0000\n O O10 1.0000 0.3107 0.0592 0.9035 1.0000\n O O11 1.0000 0.4296 0.7063 0.1209 1.0000\n O O12 1.0000 0.5454 0.3343 0.4013 1.0000\n O O13 1.0000 0.7029 0.9288 0.6371 1.0000\n O O14 1.0000 0.8202 0.5661 0.8892 1.0000\n O O15 1.0000 0.9474 0.1912 0.1289 1.0000\n O O16 1.0000 0.0731 0.7984 0.4192 1.0000\n Cd Cd1 1.0000 0.6201 0.6223 0.4801 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 19 and 23 that are 7.8200 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.1042\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.6824 0.1247 1\n Li Li1 1 0.4410 0.1910 0.1288 1\n Li Li2 1 0.3161 0.5595 0.3726 1\n Li Li3 1 0.8180 0.0621 0.3734 1\n Li Li4 1 0.6817 0.4384 0.6267 1\n Li Li5 1 0.1830 0.9385 0.6273 1\n Li Li6 1 0.0649 0.3175 0.8757 1\n Li Li7 1 0.5596 0.8090 0.8713 1\n Li Li8 1 0.4995 0.4992 0.0007 1\n Mn Mn9 1 0.0009 0.0001 0.9997 1\n Mn Mn10 1 0.7483 0.7499 0.5018 1\n Co Co11 1 0.3754 0.8735 0.2501 1\n Co Co12 1 0.8783 0.3815 0.2411 1\n Co Co13 1 0.2561 0.2487 0.4984 1\n Co Co14 1 0.1104 0.6185 0.7613 1\n Co Co15 1 0.6339 0.1273 0.7473 1\n O O16 1 0.4361 0.8485 0.0680 1\n O O17 1 0.9535 0.3425 0.0837 1\n O O18 1 0.8138 0.7277 0.3165 1\n O O19 1 0.3081 0.2275 0.3179 1\n O O20 1 0.1842 0.5996 0.5749 1\n O O21 1 0.7363 0.1027 0.5678 1\n O O22 1 0.5687 0.4806 0.8090 1\n O O23 1 0.0691 0.9810 0.8134 1\n O O24 1 0.4224 0.5187 0.1915 1\n O O25 1 0.9355 0.0201 0.1854 1\n O O26 1 0.7738 0.3977 0.4259 1\n O O27 1 0.3125 0.9014 0.4311 1\n O O28 1 0.1954 0.2736 0.6806 1\n O O29 1 0.6791 0.7717 0.6850 1\n O O30 1 0.5627 0.1529 0.9302 1\n O O31 1 0.0464 0.6564 0.9181 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16In\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 In1\"\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.6824 0.1247 1.0000\n Li Li2 1.0000 0.4410 0.1910 0.1288 1.0000\n Li Li3 1.0000 0.3161 0.5595 0.3726 1.0000\n Li Li4 1.0000 0.8180 0.0621 0.3734 1.0000\n Li Li5 1.0000 0.6817 0.4384 0.6267 1.0000\n Li Li6 1.0000 0.1830 0.9385 0.6273 1.0000\n Li Li7 1.0000 0.0649 0.3175 0.8757 1.0000\n Li Li8 1.0000 0.5596 0.8090 0.8713 1.0000\n Li Li9 1.0000 0.4995 0.4992 0.0007 1.0000\n Mn Mn1 1.0000 0.0009 0.0001 0.9997 1.0000\n Mn Mn2 1.0000 0.7483 0.7499 0.5018 1.0000\n Co Co1 1.0000 0.3754 0.8735 0.2501 1.0000\n Co Co2 1.0000 0.8783 0.3815 0.2411 1.0000\n Co Co3 1.0000 0.2561 0.2487 0.4984 1.0000\n Co Co4 1.0000 0.1104 0.6185 0.7613 1.0000\n Co Co5 1.0000 0.6339 0.1273 0.7473 1.0000\n O O1 1.0000 0.4361 0.8485 0.0680 1.0000\n O O2 1.0000 0.9535 0.3425 0.0837 1.0000\n O O3 1.0000 0.8138 0.7277 0.3165 1.0000\n O O4 1.0000 0.3081 0.2275 0.3179 1.0000\n O O5 1.0000 0.1842 0.5996 0.5749 1.0000\n O O6 1.0000 0.7363 0.1027 0.5678 1.0000\n O O7 1.0000 0.5687 0.4806 0.8090 1.0000\n O O8 1.0000 0.0691 0.9810 0.8134 1.0000\n O O9 1.0000 0.4224 0.5187 0.1915 1.0000\n O O10 1.0000 0.9355 0.0201 0.1854 1.0000\n O O11 1.0000 0.7738 0.3977 0.4259 1.0000\n O O12 1.0000 0.3125 0.9014 0.4311 1.0000\n O O13 1.0000 0.1954 0.2736 0.6806 1.0000\n O O14 1.0000 0.6791 0.7717 0.6850 1.0000\n O O15 1.0000 0.5627 0.1529 0.9302 1.0000\n O O16 1.0000 0.0464 0.6564 0.9181 1.0000\n In In1 1.0000 0.1232 0.8104 0.7012 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 7 and 4 that are 5.4100 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.0457\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2584 0.8659 0.7298 1\n Li Li1 1 0.2558 0.3938 0.2640 1\n Li Li2 1 0.7515 0.6191 0.7339 1\n Li Li3 1 0.7558 0.1376 0.2644 1\n Li Li4 1 0.2463 0.3556 0.7341 1\n Li Li5 1 0.2584 0.8767 0.2660 1\n Li Li6 1 0.7420 0.1146 0.7369 1\n Li Li7 1 0.7382 0.6380 0.2701 1\n Li Li8 1 0.5015 0.7483 0.5012 1\n Mn Mn9 1 0.0007 0.0024 0.9997 1\n Mn Mn10 1 0.5017 0.7492 0.0017 1\n Co Co11 1 0.0059 0.5051 0.5015 1\n Co Co12 1 0.4948 0.2521 0.5010 1\n Co Co13 1 0.0017 0.4980 0.0002 1\n Co Co14 1 0.9862 0.9911 0.4966 1\n Co Co15 1 0.4982 0.2464 0.9982 1\n O O16 1 0.1394 0.1817 0.8864 1\n O O17 1 0.1051 0.6803 0.3858 1\n O O18 1 0.6426 0.9243 0.8847 1\n O O19 1 0.6449 0.4318 0.3898 1\n O O20 1 0.1248 0.7086 0.8978 1\n O O21 1 0.1222 0.2157 0.3872 1\n O O22 1 0.6444 0.4218 0.8884 1\n O O23 1 0.6371 0.9471 0.3812 1\n O O24 1 0.3470 0.5492 0.6137 1\n O O25 1 0.3557 0.0821 0.1138 1\n O O26 1 0.8795 0.3173 0.6144 1\n O O27 1 0.8680 0.8241 0.1147 1\n O O28 1 0.3689 0.0708 0.6127 1\n O O29 1 0.3592 0.5686 0.1145 1\n O O30 1 0.8945 0.7909 0.6133 1\n O O31 1 0.8694 0.2917 0.1022 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Pb\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Pb1\"\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2584 0.8659 0.7298 1.0000\n Li Li2 1.0000 0.2558 0.3938 0.2640 1.0000\n Li Li3 1.0000 0.7515 0.6191 0.7339 1.0000\n Li Li4 1.0000 0.7558 0.1376 0.2644 1.0000\n Li Li5 1.0000 0.2463 0.3556 0.7341 1.0000\n Li Li6 1.0000 0.2584 0.8767 0.2660 1.0000\n Li Li7 1.0000 0.7420 0.1146 0.7369 1.0000\n Li Li8 1.0000 0.7382 0.6380 0.2701 1.0000\n Li Li9 1.0000 0.5015 0.7483 0.5012 1.0000\n Mn Mn1 1.0000 0.0007 0.0024 0.9997 1.0000\n Mn Mn2 1.0000 0.5017 0.7492 0.0017 1.0000\n Co Co1 1.0000 0.0059 0.5051 0.5015 1.0000\n Co Co2 1.0000 0.4948 0.2521 0.5010 1.0000\n Co Co3 1.0000 0.0017 0.4980 0.0002 1.0000\n Co Co4 1.0000 0.9862 0.9911 0.4966 1.0000\n Co Co5 1.0000 0.4982 0.2464 0.9982 1.0000\n O O1 1.0000 0.1394 0.1817 0.8864 1.0000\n O O2 1.0000 0.1051 0.6803 0.3858 1.0000\n O O3 1.0000 0.6426 0.9243 0.8847 1.0000\n O O4 1.0000 0.6449 0.4318 0.3898 1.0000\n O O5 1.0000 0.1248 0.7086 0.8978 1.0000\n O O6 1.0000 0.1222 0.2157 0.3872 1.0000\n O O7 1.0000 0.6444 0.4218 0.8884 1.0000\n O O8 1.0000 0.6371 0.9471 0.3812 1.0000\n O O9 1.0000 0.3470 0.5492 0.6137 1.0000\n O O10 1.0000 0.3557 0.0821 0.1138 1.0000\n O O11 1.0000 0.8795 0.3173 0.6144 1.0000\n O O12 1.0000 0.8680 0.8241 0.1147 1.0000\n O O13 1.0000 0.3689 0.0708 0.6127 1.0000\n O O14 1.0000 0.3592 0.5686 0.1145 1.0000\n O O15 1.0000 0.8945 0.7909 0.6133 1.0000\n O O16 1.0000 0.8694 0.2917 0.1022 1.0000\n Pb Pb1 1.0000 0.3109 0.3927 0.6731 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 9 and 19 that are 1.8400 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_MnCo9O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCo9O10\n_chemical_formula_sum 'Mn1 Co9 O10'\n_cell_volume 202.1474\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Co Co1 1 0.2016 0.2016 0.8986 1\n Co Co2 1 0.3996 0.3996 0.7979 1\n Co Co3 1 0.2000 0.2000 0.4006 1\n Co Co4 1 0.3981 0.3981 0.3030 1\n Co Co5 1 0.6019 0.6019 0.6970 1\n Co Co6 1 0.8000 0.8000 0.5994 1\n Co Co7 1 0.6004 0.6004 0.2021 1\n Co Co8 1 0.7984 0.7984 0.1014 1\n Co Co9 1 0.0000 0.0000 0.5000 1\n O O10 1 0.2010 0.2010 0.6502 1\n O O11 1 0.3988 0.3988 0.5493 1\n O O12 1 0.1982 0.1982 0.1503 1\n O O13 1 0.3960 0.3960 0.0533 1\n O O14 1 0.6040 0.6040 0.9467 1\n O O15 1 0.8018 0.8018 0.8497 1\n O O16 1 0.6012 0.6012 0.4507 1\n O O17 1 0.7990 0.7990 0.3498 1\n O O18 1 0.9998 0.9998 0.7441 1\n O O19 1 0.0002 0.0002 0.2559 1\n", + "output": "data_image0\n_chemical_formula_structural MnCo9O10Am\n_chemical_formula_sum \"Mn1 Co9 O10 Am1\"\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2016 0.2016 0.8986 1.0000\n Co Co2 1.0000 0.3996 0.3996 0.7979 1.0000\n Co Co3 1.0000 0.2000 0.2000 0.4006 1.0000\n Co Co4 1.0000 0.3981 0.3981 0.3030 1.0000\n Co Co5 1.0000 0.6019 0.6019 0.6970 1.0000\n Co Co6 1.0000 0.8000 0.8000 0.5994 1.0000\n Co Co7 1.0000 0.6004 0.6004 0.2021 1.0000\n Co Co8 1.0000 0.7984 0.7984 0.1014 1.0000\n Co Co9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2010 0.2010 0.6502 1.0000\n O O2 1.0000 0.3988 0.3988 0.5493 1.0000\n O O3 1.0000 0.1982 0.1982 0.1503 1.0000\n O O4 1.0000 0.3960 0.3960 0.0533 1.0000\n O O5 1.0000 0.6040 0.6040 0.9467 1.0000\n O O6 1.0000 0.8018 0.8018 0.8497 1.0000\n O O7 1.0000 0.6012 0.6012 0.4507 1.0000\n O O8 1.0000 0.7990 0.7990 0.3498 1.0000\n O O9 1.0000 0.9998 0.9998 0.7441 1.0000\n O O10 1.0000 0.0002 0.0002 0.2559 1.0000\n Am Am1 1.0000 0.0002 0.0002 0.2871 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 7 and 2 that are 2.3300 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn2V3Sn(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2V3Sn(PO4)6\n_chemical_formula_sum 'Mn2 V3 Sn1 P6 O24'\n_cell_volume 465.2652\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0033 0.0033 0.0033 1\n Mn Mn1 1 0.4993 0.4993 0.4993 1\n V V2 1 0.3553 0.3553 0.3553 1\n V V3 1 0.1445 0.1445 0.1445 1\n V V4 1 0.6433 0.6433 0.6433 1\n Sn Sn5 1 0.8551 0.8551 0.8551 1\n P P6 1 0.4533 0.7480 0.0441 1\n P P7 1 0.7480 0.0441 0.4533 1\n P P8 1 0.0441 0.4533 0.7480 1\n P P9 1 0.9584 0.5395 0.2528 1\n P P10 1 0.2528 0.9584 0.5395 1\n P P11 1 0.5395 0.2528 0.9584 1\n O O12 1 0.6935 0.8825 0.4956 1\n O O13 1 0.8825 0.4956 0.6935 1\n O O14 1 0.4956 0.6935 0.8825 1\n O O15 1 0.2623 0.9135 0.0612 1\n O O16 1 0.6095 0.8050 0.0166 1\n O O17 1 0.4362 0.5841 0.2369 1\n O O18 1 0.9135 0.0612 0.2623 1\n O O19 1 0.5841 0.2369 0.4362 1\n O O20 1 0.9945 0.3844 0.1923 1\n O O21 1 0.2369 0.4362 0.5841 1\n O O22 1 0.9436 0.7359 0.0877 1\n O O23 1 0.1923 0.9945 0.3844 1\n O O24 1 0.8050 0.0166 0.6095 1\n O O25 1 0.0612 0.2623 0.9135 1\n O O26 1 0.7636 0.5604 0.4141 1\n O O27 1 0.0166 0.6095 0.8050 1\n O O28 1 0.4141 0.7636 0.5604 1\n O O29 1 0.0877 0.9436 0.7359 1\n O O30 1 0.5604 0.4141 0.7636 1\n O O31 1 0.3844 0.1923 0.9945 1\n O O32 1 0.7359 0.0877 0.9436 1\n O O33 1 0.5032 0.3099 0.1164 1\n O O34 1 0.1164 0.5032 0.3099 1\n O O35 1 0.3099 0.1164 0.5032 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2V3SnP6O24Mo\n_chemical_formula_sum \"Mn2 V3 Sn1 P6 O24 Mo1\"\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0033 0.0033 0.0033 1.0000\n Mn Mn2 1.0000 0.4993 0.4993 0.4993 1.0000\n V V1 1.0000 0.3553 0.3553 0.3553 1.0000\n V V2 1.0000 0.1445 0.1445 0.1445 1.0000\n V V3 1.0000 0.6433 0.6433 0.6433 1.0000\n Sn Sn1 1.0000 0.8551 0.8551 0.8551 1.0000\n P P1 1.0000 0.4533 0.7480 0.0441 1.0000\n P P2 1.0000 0.7480 0.0441 0.4533 1.0000\n P P3 1.0000 0.0441 0.4533 0.7480 1.0000\n P P4 1.0000 0.9584 0.5395 0.2528 1.0000\n P P5 1.0000 0.2528 0.9584 0.5395 1.0000\n P P6 1.0000 0.5395 0.2528 0.9584 1.0000\n O O1 1.0000 0.6935 0.8825 0.4956 1.0000\n O O2 1.0000 0.8825 0.4956 0.6935 1.0000\n O O3 1.0000 0.4956 0.6935 0.8825 1.0000\n O O4 1.0000 0.2623 0.9135 0.0612 1.0000\n O O5 1.0000 0.6095 0.8050 0.0166 1.0000\n O O6 1.0000 0.4362 0.5841 0.2369 1.0000\n O O7 1.0000 0.9135 0.0612 0.2623 1.0000\n O O8 1.0000 0.5841 0.2369 0.4362 1.0000\n O O9 1.0000 0.9945 0.3844 0.1923 1.0000\n O O10 1.0000 0.2369 0.4362 0.5841 1.0000\n O O11 1.0000 0.9436 0.7359 0.0877 1.0000\n O O12 1.0000 0.1923 0.9945 0.3844 1.0000\n O O13 1.0000 0.8050 0.0166 0.6095 1.0000\n O O14 1.0000 0.0612 0.2623 0.9135 1.0000\n O O15 1.0000 0.7636 0.5604 0.4141 1.0000\n O O16 1.0000 0.0166 0.6095 0.8050 1.0000\n O O17 1.0000 0.4141 0.7636 0.5604 1.0000\n O O18 1.0000 0.0877 0.9436 0.7359 1.0000\n O O19 1.0000 0.5604 0.4141 0.7636 1.0000\n O O20 1.0000 0.3844 0.1923 0.9945 1.0000\n O O21 1.0000 0.7359 0.0877 0.9436 1.0000\n O O22 1.0000 0.5032 0.3099 0.1164 1.0000\n O O23 1.0000 0.1164 0.5032 0.3099 1.0000\n O O24 1.0000 0.3099 0.1164 0.5032 1.0000\n Mo Mo1 1.0000 0.4732 0.2619 0.3848 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 7 and 26 that are 3.5400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_LiSn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSn(PO3)4\n_chemical_formula_sum 'Li2 Sn2 P8 O24'\n_cell_volume 502.9657\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0016 0.9984 0.2500 1\n Li Li1 1 0.9984 0.0016 0.7500 1\n Sn Sn2 1 0.0000 0.5000 0.5000 1\n Sn Sn3 1 0.5000 0.0000 0.0000 1\n P P4 1 0.6937 0.6805 0.8108 1\n P P5 1 0.2577 0.7259 0.9767 1\n P P6 1 0.2741 0.7423 0.5233 1\n P P7 1 0.6805 0.6937 0.3108 1\n P P8 1 0.3195 0.3063 0.6892 1\n P P9 1 0.7259 0.2577 0.4767 1\n P P10 1 0.7423 0.2741 0.0233 1\n P P11 1 0.3063 0.3195 0.1892 1\n O O12 1 0.7974 0.6576 0.6632 1\n O O13 1 0.2930 0.8037 0.0736 1\n O O14 1 0.4670 0.6805 0.8525 1\n O O15 1 0.1020 0.8346 0.9078 1\n O O16 1 0.8627 0.7106 0.3276 1\n O O17 1 0.2254 0.5037 0.0683 1\n O O18 1 0.8037 0.2930 0.5736 1\n O O19 1 0.1654 0.8980 0.5922 1\n O O20 1 0.4963 0.7746 0.4317 1\n O O21 1 0.6576 0.7974 0.1632 1\n O O22 1 0.3195 0.5330 0.6475 1\n O O23 1 0.2894 0.1373 0.1724 1\n O O24 1 0.7106 0.8627 0.8276 1\n O O25 1 0.6805 0.4670 0.3525 1\n O O26 1 0.3424 0.2026 0.8368 1\n O O27 1 0.5037 0.2254 0.5683 1\n O O28 1 0.8346 0.1020 0.4078 1\n O O29 1 0.1963 0.7070 0.4264 1\n O O30 1 0.7746 0.4963 0.9317 1\n O O31 1 0.1373 0.2894 0.6724 1\n O O32 1 0.8980 0.1654 0.0922 1\n O O33 1 0.5330 0.3195 0.1475 1\n O O34 1 0.7070 0.1963 0.9264 1\n O O35 1 0.2026 0.3424 0.3368 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Sn2P8O24P\n_chemical_formula_sum \"Li2 Sn2 P9 O24\"\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0016 0.9984 0.2500 1.0000\n Li Li2 1.0000 0.9984 0.0016 0.7500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.0000 1.0000\n P P1 1.0000 0.6937 0.6805 0.8108 1.0000\n P P2 1.0000 0.2577 0.7259 0.9767 1.0000\n P P3 1.0000 0.2741 0.7423 0.5233 1.0000\n P P4 1.0000 0.6805 0.6937 0.3108 1.0000\n P P5 1.0000 0.3195 0.3063 0.6892 1.0000\n P P6 1.0000 0.7259 0.2577 0.4767 1.0000\n P P7 1.0000 0.7423 0.2741 0.0233 1.0000\n P P8 1.0000 0.3063 0.3195 0.1892 1.0000\n O O1 1.0000 0.7974 0.6576 0.6632 1.0000\n O O2 1.0000 0.2930 0.8037 0.0736 1.0000\n O O3 1.0000 0.4670 0.6805 0.8525 1.0000\n O O4 1.0000 0.1020 0.8346 0.9078 1.0000\n O O5 1.0000 0.8627 0.7106 0.3276 1.0000\n O O6 1.0000 0.2254 0.5037 0.0683 1.0000\n O O7 1.0000 0.8037 0.2930 0.5736 1.0000\n O O8 1.0000 0.1654 0.8980 0.5922 1.0000\n O O9 1.0000 0.4963 0.7746 0.4317 1.0000\n O O10 1.0000 0.6576 0.7974 0.1632 1.0000\n O O11 1.0000 0.3195 0.5330 0.6475 1.0000\n O O12 1.0000 0.2894 0.1373 0.1724 1.0000\n O O13 1.0000 0.7106 0.8627 0.8276 1.0000\n O O14 1.0000 0.6805 0.4670 0.3525 1.0000\n O O15 1.0000 0.3424 0.2026 0.8368 1.0000\n O O16 1.0000 0.5037 0.2254 0.5683 1.0000\n O O17 1.0000 0.8346 0.1020 0.4078 1.0000\n O O18 1.0000 0.1963 0.7070 0.4264 1.0000\n O O19 1.0000 0.7746 0.4963 0.9317 1.0000\n O O20 1.0000 0.1373 0.2894 0.6724 1.0000\n O O21 1.0000 0.8980 0.1654 0.0922 1.0000\n O O22 1.0000 0.5330 0.3195 0.1475 1.0000\n O O23 1.0000 0.7070 0.1963 0.9264 1.0000\n O O24 1.0000 0.2026 0.3424 0.3368 1.0000\n P P9 1.0000 0.4610 0.3749 0.6523 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 6 and 40 that are 1.2900 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMn3(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(PO4)3\n_chemical_formula_sum 'Li4 Mn12 P12 O48'\n_cell_volume 891.4163\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4985 0.5060 0.0126 1\n Li Li1 1 0.4996 0.2490 0.7492 1\n Li Li2 1 0.5009 0.9933 0.4883 1\n Li Li3 1 0.9916 0.1319 0.1208 1\n Mn Mn4 1 0.6114 0.8901 0.9582 1\n Mn Mn5 1 0.2610 0.4952 0.7559 1\n Mn Mn6 1 0.9329 0.4835 0.8668 1\n Mn Mn7 1 0.0664 0.0162 0.6318 1\n Mn Mn8 1 0.3857 0.6086 0.5398 1\n Mn Mn9 1 0.7379 0.0015 0.7411 1\n Mn Mn10 1 0.2740 0.9815 0.2577 1\n Mn Mn11 1 0.6134 0.3904 0.4563 1\n Mn Mn12 1 0.9346 0.9868 0.3714 1\n Mn Mn13 1 0.0664 0.5201 0.1309 1\n Mn Mn14 1 0.7339 0.5176 0.2473 1\n Mn Mn15 1 0.3840 0.1075 0.0424 1\n P P16 1 0.1321 0.2404 0.8921 1\n P P17 1 0.3495 0.8839 0.7487 1\n P P18 1 0.7119 0.2689 0.9804 1\n P P19 1 0.6498 0.6155 0.7507 1\n P P20 1 0.1334 0.7415 0.3937 1\n P P21 1 0.2877 0.2314 0.5200 1\n P P22 1 0.7119 0.7733 0.4805 1\n P P23 1 0.8649 0.2597 0.6083 1\n P P24 1 0.3433 0.3726 0.2434 1\n P P25 1 0.2884 0.7266 0.0188 1\n P P26 1 0.6544 0.1234 0.2539 1\n P P27 1 0.8705 0.7640 0.1083 1\n O O28 1 0.0423 0.3606 0.9500 1\n O O29 1 0.4089 0.9284 0.8841 1\n O O30 1 0.1664 0.6335 0.8990 1\n O O31 1 0.1818 0.1537 0.9796 1\n O O32 1 0.1783 0.9083 0.7193 1\n O O33 1 0.5366 0.2666 0.9947 1\n O O34 1 0.2807 0.3340 0.8623 1\n O O35 1 0.4775 0.9912 0.7096 1\n O O36 1 0.9971 0.3831 0.7146 1\n O O37 1 0.6683 0.7965 0.8016 1\n O O38 1 0.3335 0.7039 0.6997 1\n O O39 1 0.5231 0.5097 0.7917 1\n O O40 1 0.7267 0.3483 0.8847 1\n O O41 1 0.0434 0.8597 0.4541 1\n O O42 1 0.7374 0.1005 0.9381 1\n O O43 1 0.8216 0.5921 0.7810 1\n O O44 1 0.1873 0.6490 0.4743 1\n O O45 1 0.2682 0.4005 0.5659 1\n O O46 1 0.8344 0.8663 0.6006 1\n O O47 1 0.5906 0.5721 0.6159 1\n O O48 1 0.2729 0.1516 0.6162 1\n O O49 1 0.5379 0.7739 0.4982 1\n O O50 1 0.2810 0.8399 0.3662 1\n O O51 1 0.0039 0.8886 0.2135 1\n O O52 1 0.0018 0.1158 0.7860 1\n O O53 1 0.7189 0.1640 0.6398 1\n O O54 1 0.4628 0.2317 0.5047 1\n O O55 1 0.7329 0.8588 0.3889 1\n O O56 1 0.4066 0.4273 0.3783 1\n O O57 1 0.1644 0.1335 0.4020 1\n O O58 1 0.7287 0.6035 0.4321 1\n O O59 1 0.8099 0.3482 0.5249 1\n O O60 1 0.1662 0.3891 0.2082 1\n O O61 1 0.2700 0.8959 0.0668 1\n O O62 1 0.9556 0.1410 0.5495 1\n O O63 1 0.2689 0.6422 0.1111 1\n O O64 1 0.4662 0.4610 0.1921 1\n O O65 1 0.6752 0.3056 0.2983 1\n O O66 1 0.3148 0.1878 0.1998 1\n O O67 1 0.0030 0.6201 0.2853 1\n O O68 1 0.5347 0.0329 0.3062 1\n O O69 1 0.7237 0.6643 0.1355 1\n O O70 1 0.4630 0.7261 0.0019 1\n O O71 1 0.8262 0.0950 0.2758 1\n O O72 1 0.8190 0.8674 0.0332 1\n O O73 1 0.8374 0.3637 0.0987 1\n O O74 1 0.5875 0.0707 0.1183 1\n O O75 1 0.9573 0.6449 0.0455 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn12P12O48Ho\n_chemical_formula_sum \"Li4 Mn12 P12 O48 Ho1\"\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4985 0.5060 0.0126 1.0000\n Li Li2 1.0000 0.4996 0.2490 0.7492 1.0000\n Li Li3 1.0000 0.5009 0.9933 0.4883 1.0000\n Li Li4 1.0000 0.9916 0.1319 0.1208 1.0000\n Mn Mn1 1.0000 0.6114 0.8901 0.9582 1.0000\n Mn Mn2 1.0000 0.2610 0.4952 0.7559 1.0000\n Mn Mn3 1.0000 0.9329 0.4835 0.8668 1.0000\n Mn Mn4 1.0000 0.0664 0.0162 0.6318 1.0000\n Mn Mn5 1.0000 0.3857 0.6086 0.5398 1.0000\n Mn Mn6 1.0000 0.7379 0.0015 0.7411 1.0000\n Mn Mn7 1.0000 0.2740 0.9815 0.2577 1.0000\n Mn Mn8 1.0000 0.6134 0.3904 0.4563 1.0000\n Mn Mn9 1.0000 0.9346 0.9868 0.3714 1.0000\n Mn Mn10 1.0000 0.0664 0.5201 0.1309 1.0000\n Mn Mn11 1.0000 0.7339 0.5176 0.2473 1.0000\n Mn Mn12 1.0000 0.3840 0.1075 0.0424 1.0000\n P P1 1.0000 0.1321 0.2404 0.8921 1.0000\n P P2 1.0000 0.3495 0.8839 0.7487 1.0000\n P P3 1.0000 0.7119 0.2689 0.9804 1.0000\n P P4 1.0000 0.6498 0.6155 0.7507 1.0000\n P P5 1.0000 0.1334 0.7415 0.3937 1.0000\n P P6 1.0000 0.2877 0.2314 0.5200 1.0000\n P P7 1.0000 0.7119 0.7733 0.4805 1.0000\n P P8 1.0000 0.8649 0.2597 0.6083 1.0000\n P P9 1.0000 0.3433 0.3726 0.2434 1.0000\n P P10 1.0000 0.2884 0.7266 0.0188 1.0000\n P P11 1.0000 0.6544 0.1234 0.2539 1.0000\n P P12 1.0000 0.8705 0.7640 0.1083 1.0000\n O O1 1.0000 0.0423 0.3606 0.9500 1.0000\n O O2 1.0000 0.4089 0.9284 0.8841 1.0000\n O O3 1.0000 0.1664 0.6335 0.8990 1.0000\n O O4 1.0000 0.1818 0.1537 0.9796 1.0000\n O O5 1.0000 0.1783 0.9083 0.7193 1.0000\n O O6 1.0000 0.5366 0.2666 0.9947 1.0000\n O O7 1.0000 0.2807 0.3340 0.8623 1.0000\n O O8 1.0000 0.4775 0.9912 0.7096 1.0000\n O O9 1.0000 0.9971 0.3831 0.7146 1.0000\n O O10 1.0000 0.6683 0.7965 0.8016 1.0000\n O O11 1.0000 0.3335 0.7039 0.6997 1.0000\n O O12 1.0000 0.5231 0.5097 0.7917 1.0000\n O O13 1.0000 0.7267 0.3483 0.8847 1.0000\n O O14 1.0000 0.0434 0.8597 0.4541 1.0000\n O O15 1.0000 0.7374 0.1005 0.9381 1.0000\n O O16 1.0000 0.8216 0.5921 0.7810 1.0000\n O O17 1.0000 0.1873 0.6490 0.4743 1.0000\n O O18 1.0000 0.2682 0.4005 0.5659 1.0000\n O O19 1.0000 0.8344 0.8663 0.6006 1.0000\n O O20 1.0000 0.5906 0.5721 0.6159 1.0000\n O O21 1.0000 0.2729 0.1516 0.6162 1.0000\n O O22 1.0000 0.5379 0.7739 0.4982 1.0000\n O O23 1.0000 0.2810 0.8399 0.3662 1.0000\n O O24 1.0000 0.0039 0.8886 0.2135 1.0000\n O O25 1.0000 0.0018 0.1158 0.7860 1.0000\n O O26 1.0000 0.7189 0.1640 0.6398 1.0000\n O O27 1.0000 0.4628 0.2317 0.5047 1.0000\n O O28 1.0000 0.7329 0.8588 0.3889 1.0000\n O O29 1.0000 0.4066 0.4273 0.3783 1.0000\n O O30 1.0000 0.1644 0.1335 0.4020 1.0000\n O O31 1.0000 0.7287 0.6035 0.4321 1.0000\n O O32 1.0000 0.8099 0.3482 0.5249 1.0000\n O O33 1.0000 0.1662 0.3891 0.2082 1.0000\n O O34 1.0000 0.2700 0.8959 0.0668 1.0000\n O O35 1.0000 0.9556 0.1410 0.5495 1.0000\n O O36 1.0000 0.2689 0.6422 0.1111 1.0000\n O O37 1.0000 0.4662 0.4610 0.1921 1.0000\n O O38 1.0000 0.6752 0.3056 0.2983 1.0000\n O O39 1.0000 0.3148 0.1878 0.1998 1.0000\n O O40 1.0000 0.0030 0.6201 0.2853 1.0000\n O O41 1.0000 0.5347 0.0329 0.3062 1.0000\n O O42 1.0000 0.7237 0.6643 0.1355 1.0000\n O O43 1.0000 0.4630 0.7261 0.0019 1.0000\n O O44 1.0000 0.8262 0.0950 0.2758 1.0000\n O O45 1.0000 0.8190 0.8674 0.0332 1.0000\n O O46 1.0000 0.8374 0.3637 0.0987 1.0000\n O O47 1.0000 0.5875 0.0707 0.1183 1.0000\n O O48 1.0000 0.9573 0.6449 0.0455 1.0000\n Ho Ho1 1.0000 0.7997 0.3962 0.8783 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 14 and 11 that are 2.1700 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFeSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeSnO4\n_chemical_formula_sum 'Li4 Fe4 Sn4 O16'\n_cell_volume 322.7527\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.2272 0.0000 1\n Li Li1 1 0.0000 0.7728 0.5000 1\n Li Li2 1 0.2272 0.0000 0.2500 1\n Li Li3 1 0.7728 0.0000 0.7500 1\n Fe Fe4 1 0.2348 0.5000 0.2500 1\n Fe Fe5 1 0.5000 0.2348 0.0000 1\n Fe Fe6 1 0.5000 0.7652 0.5000 1\n Fe Fe7 1 0.7652 0.5000 0.7500 1\n Sn Sn8 1 0.2550 0.2550 0.6250 1\n Sn Sn9 1 0.2550 0.7450 0.8750 1\n Sn Sn10 1 0.7450 0.2550 0.3750 1\n Sn Sn11 1 0.7450 0.7450 0.1250 1\n O O12 1 0.0167 0.2611 0.2522 1\n O O13 1 0.0167 0.7389 0.2478 1\n O O14 1 0.2611 0.0167 0.9978 1\n O O15 1 0.2611 0.9833 0.5022 1\n O O16 1 0.2623 0.4804 0.0125 1\n O O17 1 0.2623 0.5196 0.4875 1\n O O18 1 0.4804 0.2623 0.2375 1\n O O19 1 0.4804 0.7377 0.2625 1\n O O20 1 0.5196 0.2623 0.7625 1\n O O21 1 0.5196 0.7377 0.7375 1\n O O22 1 0.7377 0.5196 0.5125 1\n O O23 1 0.7377 0.4804 0.9875 1\n O O24 1 0.7389 0.0167 0.0022 1\n O O25 1 0.7389 0.9833 0.4978 1\n O O26 1 0.9833 0.2611 0.7478 1\n O O27 1 0.9833 0.7389 0.7522 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe4Sn4O16Sn\n_chemical_formula_sum \"Li4 Fe4 Sn5 O16\"\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.2272 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.7728 0.5000 1.0000\n Li Li3 1.0000 0.2272 0.0000 0.2500 1.0000\n Li Li4 1.0000 0.7728 0.0000 0.7500 1.0000\n Fe Fe1 1.0000 0.2348 0.5000 0.2500 1.0000\n Fe Fe2 1.0000 0.5000 0.2348 0.0000 1.0000\n Fe Fe3 1.0000 0.5000 0.7652 0.5000 1.0000\n Fe Fe4 1.0000 0.7652 0.5000 0.7500 1.0000\n Sn Sn1 1.0000 0.2550 0.2550 0.6250 1.0000\n Sn Sn2 1.0000 0.2550 0.7450 0.8750 1.0000\n Sn Sn3 1.0000 0.7450 0.2550 0.3750 1.0000\n Sn Sn4 1.0000 0.7450 0.7450 0.1250 1.0000\n O O1 1.0000 0.0167 0.2611 0.2522 1.0000\n O O2 1.0000 0.0167 0.7389 0.2478 1.0000\n O O3 1.0000 0.2611 0.0167 0.9978 1.0000\n O O4 1.0000 0.2611 0.9833 0.5022 1.0000\n O O5 1.0000 0.2623 0.4804 0.0125 1.0000\n O O6 1.0000 0.2623 0.5196 0.4875 1.0000\n O O7 1.0000 0.4804 0.2623 0.2375 1.0000\n O O8 1.0000 0.4804 0.7377 0.2625 1.0000\n O O9 1.0000 0.5196 0.2623 0.7625 1.0000\n O O10 1.0000 0.5196 0.7377 0.7375 1.0000\n O O11 1.0000 0.7377 0.5196 0.5125 1.0000\n O O12 1.0000 0.7377 0.4804 0.9875 1.0000\n O O13 1.0000 0.7389 0.0167 0.0022 1.0000\n O O14 1.0000 0.7389 0.9833 0.4978 1.0000\n O O15 1.0000 0.9833 0.2611 0.7478 1.0000\n O O16 1.0000 0.9833 0.7389 0.7522 1.0000\n Sn Sn5 1.0000 0.3754 0.1887 0.7917 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 12 and 11 that are 0.8200 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePCO7\n_chemical_formula_sum 'Li2 Fe2 P2 C2 O14'\n_cell_volume 279.9528\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2960 0.1175 0.7287 1\n Li Li1 1 0.8169 0.6010 0.1822 1\n Fe Fe2 1 0.8916 0.8500 0.6169 1\n Fe Fe3 1 0.3055 0.3710 0.3239 1\n P P4 1 0.7990 0.3661 0.5447 1\n P P5 1 0.4141 0.8696 0.3894 1\n C C6 1 0.3803 0.3822 0.0168 1\n C C7 1 0.7917 0.8741 0.9025 1\n O O8 1 0.0232 0.8472 0.8392 1\n O O9 1 0.6028 0.8976 0.8057 1\n O O10 1 0.3708 0.3275 0.8810 1\n O O11 1 0.9363 0.1690 0.6282 1\n O O12 1 0.8154 0.5514 0.6471 1\n O O13 1 0.5084 0.3193 0.5144 1\n O O14 1 0.2531 0.8374 0.5422 1\n O O15 1 0.9403 0.4225 0.3846 1\n O O16 1 0.7057 0.8950 0.4295 1\n O O17 1 0.3176 0.0698 0.2906 1\n O O18 1 0.4053 0.6728 0.2943 1\n O O19 1 0.7656 0.8713 0.0466 1\n O O20 1 0.5970 0.3918 0.0868 1\n O O21 1 0.1694 0.4244 0.0962 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P2C2O14Pr\n_chemical_formula_sum \"Li2 Fe2 P2 C2 O14 Pr1\"\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2960 0.1175 0.7287 1.0000\n Li Li2 1.0000 0.8169 0.6010 0.1822 1.0000\n Fe Fe1 1.0000 0.8916 0.8500 0.6169 1.0000\n Fe Fe2 1.0000 0.3055 0.3710 0.3239 1.0000\n P P1 1.0000 0.7990 0.3661 0.5447 1.0000\n P P2 1.0000 0.4141 0.8696 0.3894 1.0000\n C C1 1.0000 0.3803 0.3822 0.0168 1.0000\n C C2 1.0000 0.7917 0.8741 0.9025 1.0000\n O O1 1.0000 0.0232 0.8472 0.8392 1.0000\n O O2 1.0000 0.6028 0.8976 0.8057 1.0000\n O O3 1.0000 0.3708 0.3275 0.8810 1.0000\n O O4 1.0000 0.9363 0.1690 0.6282 1.0000\n O O5 1.0000 0.8154 0.5514 0.6471 1.0000\n O O6 1.0000 0.5084 0.3193 0.5144 1.0000\n O O7 1.0000 0.2531 0.8374 0.5422 1.0000\n O O8 1.0000 0.9403 0.4225 0.3846 1.0000\n O O9 1.0000 0.7057 0.8950 0.4295 1.0000\n O O10 1.0000 0.3176 0.0698 0.2906 1.0000\n O O11 1.0000 0.4053 0.6728 0.2943 1.0000\n O O12 1.0000 0.7656 0.8713 0.0466 1.0000\n O O13 1.0000 0.5970 0.3918 0.0868 1.0000\n O O14 1.0000 0.1694 0.4244 0.0962 1.0000\n Pr Pr1 1.0000 0.8553 0.4252 0.6409 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 22 and 7 that are 2.8900 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6MnV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnV3(PO4)6\n_chemical_formula_sum 'Li12 Mn2 V6 P12 O48'\n_cell_volume 937.5819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9998 0.0005 0.0010 1\n Li Li1 1 0.9996 0.1023 0.2487 1\n Li Li2 1 0.9998 0.9995 0.5010 1\n Li Li3 1 0.9996 0.8977 0.7487 1\n Li Li4 1 0.2921 0.8043 0.0494 1\n Li Li5 1 0.2921 0.1957 0.5494 1\n Li Li6 1 0.5070 0.5046 0.9983 1\n Li Li7 1 0.5047 0.4032 0.2535 1\n Li Li8 1 0.5070 0.4954 0.4983 1\n Li Li9 1 0.5047 0.5968 0.7535 1\n Li Li10 1 0.7135 0.8016 0.4462 1\n Li Li11 1 0.7135 0.1984 0.9462 1\n Mn Mn12 1 0.7910 0.4999 0.3535 1\n Mn Mn13 1 0.7910 0.5001 0.8535 1\n V V14 1 0.2127 0.5004 0.1441 1\n V V15 1 0.2127 0.4996 0.6441 1\n V V16 1 0.2859 0.9956 0.3580 1\n V V17 1 0.2859 0.0044 0.8580 1\n V V18 1 0.7168 0.9984 0.1419 1\n V V19 1 0.7168 0.0016 0.6419 1\n P P20 1 0.0005 0.8020 0.2494 1\n P P21 1 0.0005 0.1980 0.7494 1\n P P22 1 0.1558 0.3546 0.3955 1\n P P23 1 0.1558 0.6454 0.8955 1\n P P24 1 0.3518 0.1484 0.1033 1\n P P25 1 0.3518 0.8516 0.6033 1\n P P26 1 0.5000 0.7078 0.2494 1\n P P27 1 0.5000 0.2922 0.7494 1\n P P28 1 0.6455 0.1450 0.3976 1\n P P29 1 0.6455 0.8550 0.8976 1\n P P30 1 0.8429 0.3555 0.1047 1\n P P31 1 0.8429 0.6445 0.6047 1\n O O32 1 0.0101 0.4135 0.1075 1\n O O33 1 0.0101 0.5865 0.6075 1\n O O34 1 0.0739 0.9126 0.3336 1\n O O35 1 0.0739 0.0874 0.8336 1\n O O36 1 0.1251 0.7037 0.1896 1\n O O37 1 0.1251 0.2963 0.6896 1\n O O38 1 0.1505 0.1771 0.4095 1\n O O39 1 0.1505 0.8229 0.9095 1\n O O40 1 0.2488 0.4043 0.2918 1\n O O41 1 0.2533 0.0644 0.0180 1\n O O42 1 0.2525 0.4084 0.4926 1\n O O43 1 0.2488 0.5957 0.7918 1\n O O44 1 0.2533 0.9356 0.5180 1\n O O45 1 0.2769 0.0960 0.2135 1\n O O46 1 0.2525 0.5916 0.9926 1\n O O47 1 0.2769 0.9040 0.7135 1\n O O48 1 0.3450 0.3225 0.0899 1\n O O49 1 0.3450 0.6775 0.5899 1\n O O50 1 0.3777 0.8066 0.3109 1\n O O51 1 0.3777 0.1934 0.8109 1\n O O52 1 0.4282 0.6010 0.1641 1\n O O53 1 0.4282 0.3990 0.6641 1\n O O54 1 0.4718 0.0937 0.4089 1\n O O55 1 0.4718 0.9063 0.9089 1\n O O56 1 0.5265 0.1085 0.0920 1\n O O57 1 0.5265 0.8915 0.5920 1\n O O58 1 0.5702 0.6054 0.3377 1\n O O59 1 0.5702 0.3946 0.8377 1\n O O60 1 0.6171 0.8072 0.1865 1\n O O61 1 0.6171 0.1928 0.6865 1\n O O62 1 0.6381 0.3168 0.4118 1\n O O63 1 0.6381 0.6832 0.9118 1\n O O64 1 0.7233 0.0955 0.2875 1\n O O65 1 0.7466 0.4093 0.0079 1\n O O66 1 0.7233 0.9045 0.7875 1\n O O67 1 0.7447 0.0600 0.4820 1\n O O68 1 0.7464 0.4017 0.2078 1\n O O69 1 0.7466 0.5907 0.5079 1\n O O70 1 0.7447 0.9400 0.9820 1\n O O71 1 0.7464 0.5983 0.7078 1\n O O72 1 0.8565 0.1791 0.0906 1\n O O73 1 0.8565 0.8209 0.5906 1\n O O74 1 0.8727 0.7175 0.3129 1\n O O75 1 0.8727 0.2825 0.8129 1\n O O76 1 0.9367 0.9123 0.1618 1\n O O77 1 0.9367 0.0877 0.6618 1\n O O78 1 0.9876 0.4067 0.3969 1\n O O79 1 0.9876 0.5933 0.8969 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O48H\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O48 H1\"\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9998 0.0005 0.0010 1.0000\n Li Li2 1.0000 0.9996 0.1023 0.2487 1.0000\n Li Li3 1.0000 0.9998 0.9995 0.5010 1.0000\n Li Li4 1.0000 0.9996 0.8977 0.7487 1.0000\n Li Li5 1.0000 0.2921 0.8043 0.0494 1.0000\n Li Li6 1.0000 0.2921 0.1957 0.5494 1.0000\n Li Li7 1.0000 0.5070 0.5046 0.9983 1.0000\n Li Li8 1.0000 0.5047 0.4032 0.2535 1.0000\n Li Li9 1.0000 0.5070 0.4954 0.4983 1.0000\n Li Li10 1.0000 0.5047 0.5968 0.7535 1.0000\n Li Li11 1.0000 0.7135 0.8016 0.4462 1.0000\n Li Li12 1.0000 0.7135 0.1984 0.9462 1.0000\n Mn Mn1 1.0000 0.7910 0.4999 0.3535 1.0000\n Mn Mn2 1.0000 0.7910 0.5001 0.8535 1.0000\n V V1 1.0000 0.2127 0.5004 0.1441 1.0000\n V V2 1.0000 0.2127 0.4996 0.6441 1.0000\n V V3 1.0000 0.2859 0.9956 0.3580 1.0000\n V V4 1.0000 0.2859 0.0044 0.8580 1.0000\n V V5 1.0000 0.7168 0.9984 0.1419 1.0000\n V V6 1.0000 0.7168 0.0016 0.6419 1.0000\n P P1 1.0000 0.0005 0.8020 0.2494 1.0000\n P P2 1.0000 0.0005 0.1980 0.7494 1.0000\n P P3 1.0000 0.1558 0.3546 0.3955 1.0000\n P P4 1.0000 0.1558 0.6454 0.8955 1.0000\n P P5 1.0000 0.3518 0.1484 0.1033 1.0000\n P P6 1.0000 0.3518 0.8516 0.6033 1.0000\n P P7 1.0000 0.5000 0.7078 0.2494 1.0000\n P P8 1.0000 0.5000 0.2922 0.7494 1.0000\n P P9 1.0000 0.6455 0.1450 0.3976 1.0000\n P P10 1.0000 0.6455 0.8550 0.8976 1.0000\n P P11 1.0000 0.8429 0.3555 0.1047 1.0000\n P P12 1.0000 0.8429 0.6445 0.6047 1.0000\n O O1 1.0000 0.0101 0.4135 0.1075 1.0000\n O O2 1.0000 0.0101 0.5865 0.6075 1.0000\n O O3 1.0000 0.0739 0.9126 0.3336 1.0000\n O O4 1.0000 0.0739 0.0874 0.8336 1.0000\n O O5 1.0000 0.1251 0.7037 0.1896 1.0000\n O O6 1.0000 0.1251 0.2963 0.6896 1.0000\n O O7 1.0000 0.1505 0.1771 0.4095 1.0000\n O O8 1.0000 0.1505 0.8229 0.9095 1.0000\n O O9 1.0000 0.2488 0.4043 0.2918 1.0000\n O O10 1.0000 0.2533 0.0644 0.0180 1.0000\n O O11 1.0000 0.2525 0.4084 0.4926 1.0000\n O O12 1.0000 0.2488 0.5957 0.7918 1.0000\n O O13 1.0000 0.2533 0.9356 0.5180 1.0000\n O O14 1.0000 0.2769 0.0960 0.2135 1.0000\n O O15 1.0000 0.2525 0.5916 0.9926 1.0000\n O O16 1.0000 0.2769 0.9040 0.7135 1.0000\n O O17 1.0000 0.3450 0.3225 0.0899 1.0000\n O O18 1.0000 0.3450 0.6775 0.5899 1.0000\n O O19 1.0000 0.3777 0.8066 0.3109 1.0000\n O O20 1.0000 0.3777 0.1934 0.8109 1.0000\n O O21 1.0000 0.4282 0.6010 0.1641 1.0000\n O O22 1.0000 0.4282 0.3990 0.6641 1.0000\n O O23 1.0000 0.4718 0.0937 0.4089 1.0000\n O O24 1.0000 0.4718 0.9063 0.9089 1.0000\n O O25 1.0000 0.5265 0.1085 0.0920 1.0000\n O O26 1.0000 0.5265 0.8915 0.5920 1.0000\n O O27 1.0000 0.5702 0.6054 0.3377 1.0000\n O O28 1.0000 0.5702 0.3946 0.8377 1.0000\n O O29 1.0000 0.6171 0.8072 0.1865 1.0000\n O O30 1.0000 0.6171 0.1928 0.6865 1.0000\n O O31 1.0000 0.6381 0.3168 0.4118 1.0000\n O O32 1.0000 0.6381 0.6832 0.9118 1.0000\n O O33 1.0000 0.7233 0.0955 0.2875 1.0000\n O O34 1.0000 0.7466 0.4093 0.0079 1.0000\n O O35 1.0000 0.7233 0.9045 0.7875 1.0000\n O O36 1.0000 0.7447 0.0600 0.4820 1.0000\n O O37 1.0000 0.7464 0.4017 0.2078 1.0000\n O O38 1.0000 0.7466 0.5907 0.5079 1.0000\n O O39 1.0000 0.7447 0.9400 0.9820 1.0000\n O O40 1.0000 0.7464 0.5983 0.7078 1.0000\n O O41 1.0000 0.8565 0.1791 0.0906 1.0000\n O O42 1.0000 0.8565 0.8209 0.5906 1.0000\n O O43 1.0000 0.8727 0.7175 0.3129 1.0000\n O O44 1.0000 0.8727 0.2825 0.8129 1.0000\n O O45 1.0000 0.9367 0.9123 0.1618 1.0000\n O O46 1.0000 0.9367 0.0877 0.6618 1.0000\n O O47 1.0000 0.9876 0.4067 0.3969 1.0000\n O O48 1.0000 0.9876 0.5933 0.8969 1.0000\n H H1 1.0000 0.4494 0.3955 0.2760 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 8 and 17 that are 3.7900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4TiCu3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCu3(PO4)4\n_chemical_formula_sum 'Li4 Ti1 Cu3 P4 O16'\n_cell_volume 302.3642\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2643 0.9903 0.0127 1\n Li Li1 1 0.7357 0.9903 0.0127 1\n Li Li2 1 0.7394 0.4987 0.4876 1\n Li Li3 1 0.2606 0.4987 0.4876 1\n Ti Ti4 1 0.0000 0.0104 0.7177 1\n Cu Cu5 1 0.5000 0.9934 0.2795 1\n Cu Cu6 1 0.5000 0.5403 0.7882 1\n Cu Cu7 1 0.0000 0.4641 0.2160 1\n P P8 1 0.0000 0.9246 0.4079 1\n P P9 1 0.0000 0.5931 0.8980 1\n P P10 1 0.5000 0.4145 0.0920 1\n P P11 1 0.5000 0.0687 0.5989 1\n O O12 1 0.0000 0.8096 0.5565 1\n O O13 1 0.2080 0.7904 0.3468 1\n O O14 1 0.7920 0.7904 0.3468 1\n O O15 1 0.5000 0.7502 0.5985 1\n O O16 1 0.5000 0.7329 0.0881 1\n O O17 1 0.1958 0.7433 0.8230 1\n O O18 1 0.8042 0.7433 0.8230 1\n O O19 1 0.0000 0.6977 0.0370 1\n O O20 1 0.5000 0.2910 0.9521 1\n O O21 1 0.7039 0.2798 0.1639 1\n O O22 1 0.2961 0.2798 0.1639 1\n O O23 1 0.0000 0.2765 0.8808 1\n O O24 1 0.0000 0.2438 0.4110 1\n O O25 1 0.7134 0.1833 0.6716 1\n O O26 1 0.2866 0.1833 0.6716 1\n O O27 1 0.5000 0.2176 0.4670 1\n", + "output": "data_image0\n_chemical_formula_structural Li4TiCu3P4O16Xe\n_chemical_formula_sum \"Li4 Ti1 Cu3 P4 O16 Xe1\"\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2643 0.9903 0.0127 1.0000\n Li Li2 1.0000 0.7357 0.9903 0.0127 1.0000\n Li Li3 1.0000 0.7394 0.4987 0.4876 1.0000\n Li Li4 1.0000 0.2606 0.4987 0.4876 1.0000\n Ti Ti1 1.0000 0.0000 0.0104 0.7177 1.0000\n Cu Cu1 1.0000 0.5000 0.9934 0.2795 1.0000\n Cu Cu2 1.0000 0.5000 0.5403 0.7882 1.0000\n Cu Cu3 1.0000 0.0000 0.4641 0.2160 1.0000\n P P1 1.0000 0.0000 0.9246 0.4079 1.0000\n P P2 1.0000 0.0000 0.5931 0.8980 1.0000\n P P3 1.0000 0.5000 0.4145 0.0920 1.0000\n P P4 1.0000 0.5000 0.0687 0.5989 1.0000\n O O1 1.0000 0.0000 0.8096 0.5565 1.0000\n O O2 1.0000 0.2080 0.7904 0.3468 1.0000\n O O3 1.0000 0.7920 0.7904 0.3468 1.0000\n O O4 1.0000 0.5000 0.7502 0.5985 1.0000\n O O5 1.0000 0.5000 0.7329 0.0881 1.0000\n O O6 1.0000 0.1958 0.7433 0.8230 1.0000\n O O7 1.0000 0.8042 0.7433 0.8230 1.0000\n O O8 1.0000 0.0000 0.6977 0.0370 1.0000\n O O9 1.0000 0.5000 0.2910 0.9521 1.0000\n O O10 1.0000 0.7039 0.2798 0.1639 1.0000\n O O11 1.0000 0.2961 0.2798 0.1639 1.0000\n O O12 1.0000 0.0000 0.2765 0.8808 1.0000\n O O13 1.0000 0.0000 0.2438 0.4110 1.0000\n O O14 1.0000 0.7134 0.1833 0.6716 1.0000\n O O15 1.0000 0.2866 0.1833 0.6716 1.0000\n O O16 1.0000 0.5000 0.2176 0.4670 1.0000\n Xe Xe1 1.0000 0.1634 0.7733 0.7543 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 17 and 16 that are 3.2200 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Fe5NiO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe5NiO12\n_chemical_formula_sum 'Li4 Fe5 Ni1 O12'\n_cell_volume 237.2020\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3479 0.8518 0.7512 1\n Li Li1 1 0.1482 0.6521 0.2488 1\n Li Li2 1 0.8518 0.3479 0.7512 1\n Li Li3 1 0.6521 0.1482 0.2488 1\n Fe Fe4 1 0.1659 0.8341 0.5000 1\n Fe Fe5 1 0.6662 0.3338 0.0000 1\n Fe Fe6 1 0.3338 0.6662 0.0000 1\n Fe Fe7 1 0.8341 0.1659 0.5000 1\n Fe Fe8 1 0.5000 0.5000 0.5000 1\n Ni Ni9 1 0.0000 0.0000 0.0000 1\n O O10 1 0.3359 0.9692 0.1082 1\n O O11 1 0.0308 0.6641 0.8918 1\n O O12 1 0.4787 0.8305 0.3915 1\n O O13 1 0.8305 0.4787 0.3915 1\n O O14 1 0.1695 0.5213 0.6085 1\n O O15 1 0.8395 0.8395 0.5963 1\n O O16 1 0.5213 0.1695 0.6085 1\n O O17 1 0.9692 0.3359 0.1082 1\n O O18 1 0.6481 0.6481 0.0945 1\n O O19 1 0.6641 0.0308 0.8918 1\n O O20 1 0.3519 0.3519 0.9055 1\n O O21 1 0.1605 0.1605 0.4037 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe5NiO12Au\n_chemical_formula_sum \"Li4 Fe5 Ni1 O12 Au1\"\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3479 0.8518 0.7512 1.0000\n Li Li2 1.0000 0.1482 0.6521 0.2488 1.0000\n Li Li3 1.0000 0.8518 0.3479 0.7512 1.0000\n Li Li4 1.0000 0.6521 0.1482 0.2488 1.0000\n Fe Fe1 1.0000 0.1659 0.8341 0.5000 1.0000\n Fe Fe2 1.0000 0.6662 0.3338 0.0000 1.0000\n Fe Fe3 1.0000 0.3338 0.6662 0.0000 1.0000\n Fe Fe4 1.0000 0.8341 0.1659 0.5000 1.0000\n Fe Fe5 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3359 0.9692 0.1082 1.0000\n O O2 1.0000 0.0308 0.6641 0.8918 1.0000\n O O3 1.0000 0.4787 0.8305 0.3915 1.0000\n O O4 1.0000 0.8305 0.4787 0.3915 1.0000\n O O5 1.0000 0.1695 0.5213 0.6085 1.0000\n O O6 1.0000 0.8395 0.8395 0.5963 1.0000\n O O7 1.0000 0.5213 0.1695 0.6085 1.0000\n O O8 1.0000 0.9692 0.3359 0.1082 1.0000\n O O9 1.0000 0.6481 0.6481 0.0945 1.0000\n O O10 1.0000 0.6641 0.0308 0.8918 1.0000\n O O11 1.0000 0.3519 0.3519 0.9055 1.0000\n O O12 1.0000 0.1605 0.1605 0.4037 1.0000\n Au Au1 1.0000 0.7090 0.2392 0.3988 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 61 and 33 that are 2.8000 Å from 61 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 935.6687\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0031 0.0082 0.0065 1\n Li Li1 1 0.9799 0.1077 0.2438 1\n Li Li2 1 0.0031 0.9918 0.5065 1\n Li Li3 1 0.9799 0.8923 0.7438 1\n Li Li4 1 0.2756 0.8046 0.0613 1\n Li Li5 1 0.2756 0.1954 0.5613 1\n Li Li6 1 0.5093 0.5061 0.9988 1\n Li Li7 1 0.5075 0.4066 0.2628 1\n Li Li8 1 0.5093 0.4939 0.4988 1\n Li Li9 1 0.5075 0.5934 0.7628 1\n Li Li10 1 0.7180 0.8005 0.4426 1\n Li Li11 1 0.7180 0.1995 0.9426 1\n Mn Mn12 1 0.7122 0.0023 0.1423 1\n Mn Mn13 1 0.7122 0.9977 0.6423 1\n Mn Mn14 1 0.7951 0.4989 0.3545 1\n Mn Mn15 1 0.7951 0.5011 0.8545 1\n V V16 1 0.2115 0.5003 0.1449 1\n V V17 1 0.2115 0.4997 0.6449 1\n V V18 1 0.2864 0.9971 0.3543 1\n V V19 1 0.2864 0.0029 0.8543 1\n P P20 1 0.0042 0.8051 0.2491 1\n P P21 1 0.0042 0.1949 0.7491 1\n P P22 1 0.1633 0.3525 0.3947 1\n P P23 1 0.1633 0.6475 0.8947 1\n P P24 1 0.3508 0.1513 0.0983 1\n P P25 1 0.3508 0.8487 0.5983 1\n P P26 1 0.4969 0.7096 0.2501 1\n P P27 1 0.4969 0.2904 0.7501 1\n P P28 1 0.6479 0.1425 0.3967 1\n P P29 1 0.6479 0.8575 0.8967 1\n P P30 1 0.8394 0.3591 0.1067 1\n P P31 1 0.8394 0.6409 0.6067 1\n O O32 1 0.0029 0.4242 0.1119 1\n O O33 1 0.0029 0.5758 0.6119 1\n O O34 1 0.0767 0.9150 0.3356 1\n O O35 1 0.0767 0.0850 0.8356 1\n O O36 1 0.1306 0.7039 0.1928 1\n O O37 1 0.1306 0.2961 0.6928 1\n O O38 1 0.1664 0.1738 0.4102 1\n O O39 1 0.1664 0.8262 0.9102 1\n O O40 1 0.2583 0.4017 0.2909 1\n O O41 1 0.2532 0.0608 0.0153 1\n O O42 1 0.2540 0.4070 0.4932 1\n O O43 1 0.2583 0.5983 0.7909 1\n O O44 1 0.2532 0.9392 0.5153 1\n O O45 1 0.2792 0.0950 0.2111 1\n O O46 1 0.2540 0.5930 0.9932 1\n O O47 1 0.2792 0.9050 0.7111 1\n O O48 1 0.3293 0.3232 0.0832 1\n O O49 1 0.3293 0.6768 0.5832 1\n O O50 1 0.3675 0.8127 0.3071 1\n O O51 1 0.3675 0.1873 0.8071 1\n O O52 1 0.4272 0.6039 0.1638 1\n O O53 1 0.4272 0.3961 0.6638 1\n O O54 1 0.4776 0.0823 0.3983 1\n O O55 1 0.4776 0.9177 0.8983 1\n O O56 1 0.5243 0.1205 0.0840 1\n O O57 1 0.5243 0.8795 0.5840 1\n O O58 1 0.5594 0.6117 0.3418 1\n O O59 1 0.5594 0.3883 0.8418 1\n O O60 1 0.6153 0.8108 0.1904 1\n O O61 1 0.6153 0.1892 0.6904 1\n O O62 1 0.6316 0.3140 0.4117 1\n O O63 1 0.6316 0.6860 0.9117 1\n O O64 1 0.7379 0.0938 0.2894 1\n O O65 1 0.7457 0.4104 0.0091 1\n O O66 1 0.7379 0.9062 0.7894 1\n O O67 1 0.7427 0.0597 0.4836 1\n O O68 1 0.7384 0.4005 0.2094 1\n O O69 1 0.7457 0.5896 0.5091 1\n O O70 1 0.7427 0.9403 0.9836 1\n O O71 1 0.7384 0.5995 0.7094 1\n O O72 1 0.8619 0.1824 0.0927 1\n O O73 1 0.8619 0.8176 0.5927 1\n O O74 1 0.8755 0.7209 0.3135 1\n O O75 1 0.8755 0.2791 0.8135 1\n O O76 1 0.9493 0.9135 0.1598 1\n O O77 1 0.9493 0.0865 0.6598 1\n O O78 1 0.9942 0.3949 0.3933 1\n O O79 1 0.9942 0.6051 0.8933 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48Pr\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O48 Pr1\"\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0031 0.0082 0.0065 1.0000\n Li Li2 1.0000 0.9799 0.1077 0.2438 1.0000\n Li Li3 1.0000 0.0031 0.9918 0.5065 1.0000\n Li Li4 1.0000 0.9799 0.8923 0.7438 1.0000\n Li Li5 1.0000 0.2756 0.8046 0.0613 1.0000\n Li Li6 1.0000 0.2756 0.1954 0.5613 1.0000\n Li Li7 1.0000 0.5093 0.5061 0.9988 1.0000\n Li Li8 1.0000 0.5075 0.4066 0.2628 1.0000\n Li Li9 1.0000 0.5093 0.4939 0.4988 1.0000\n Li Li10 1.0000 0.5075 0.5934 0.7628 1.0000\n Li Li11 1.0000 0.7180 0.8005 0.4426 1.0000\n Li Li12 1.0000 0.7180 0.1995 0.9426 1.0000\n Mn Mn1 1.0000 0.7122 0.0023 0.1423 1.0000\n Mn Mn2 1.0000 0.7122 0.9977 0.6423 1.0000\n Mn Mn3 1.0000 0.7951 0.4989 0.3545 1.0000\n Mn Mn4 1.0000 0.7951 0.5011 0.8545 1.0000\n V V1 1.0000 0.2115 0.5003 0.1449 1.0000\n V V2 1.0000 0.2115 0.4997 0.6449 1.0000\n V V3 1.0000 0.2864 0.9971 0.3543 1.0000\n V V4 1.0000 0.2864 0.0029 0.8543 1.0000\n P P1 1.0000 0.0042 0.8051 0.2491 1.0000\n P P2 1.0000 0.0042 0.1949 0.7491 1.0000\n P P3 1.0000 0.1633 0.3525 0.3947 1.0000\n P P4 1.0000 0.1633 0.6475 0.8947 1.0000\n P P5 1.0000 0.3508 0.1513 0.0983 1.0000\n P P6 1.0000 0.3508 0.8487 0.5983 1.0000\n P P7 1.0000 0.4969 0.7096 0.2501 1.0000\n P P8 1.0000 0.4969 0.2904 0.7501 1.0000\n P P9 1.0000 0.6479 0.1425 0.3967 1.0000\n P P10 1.0000 0.6479 0.8575 0.8967 1.0000\n P P11 1.0000 0.8394 0.3591 0.1067 1.0000\n P P12 1.0000 0.8394 0.6409 0.6067 1.0000\n O O1 1.0000 0.0029 0.4242 0.1119 1.0000\n O O2 1.0000 0.0029 0.5758 0.6119 1.0000\n O O3 1.0000 0.0767 0.9150 0.3356 1.0000\n O O4 1.0000 0.0767 0.0850 0.8356 1.0000\n O O5 1.0000 0.1306 0.7039 0.1928 1.0000\n O O6 1.0000 0.1306 0.2961 0.6928 1.0000\n O O7 1.0000 0.1664 0.1738 0.4102 1.0000\n O O8 1.0000 0.1664 0.8262 0.9102 1.0000\n O O9 1.0000 0.2583 0.4017 0.2909 1.0000\n O O10 1.0000 0.2532 0.0608 0.0153 1.0000\n O O11 1.0000 0.2540 0.4070 0.4932 1.0000\n O O12 1.0000 0.2583 0.5983 0.7909 1.0000\n O O13 1.0000 0.2532 0.9392 0.5153 1.0000\n O O14 1.0000 0.2792 0.0950 0.2111 1.0000\n O O15 1.0000 0.2540 0.5930 0.9932 1.0000\n O O16 1.0000 0.2792 0.9050 0.7111 1.0000\n O O17 1.0000 0.3293 0.3232 0.0832 1.0000\n O O18 1.0000 0.3293 0.6768 0.5832 1.0000\n O O19 1.0000 0.3675 0.8127 0.3071 1.0000\n O O20 1.0000 0.3675 0.1873 0.8071 1.0000\n O O21 1.0000 0.4272 0.6039 0.1638 1.0000\n O O22 1.0000 0.4272 0.3961 0.6638 1.0000\n O O23 1.0000 0.4776 0.0823 0.3983 1.0000\n O O24 1.0000 0.4776 0.9177 0.8983 1.0000\n O O25 1.0000 0.5243 0.1205 0.0840 1.0000\n O O26 1.0000 0.5243 0.8795 0.5840 1.0000\n O O27 1.0000 0.5594 0.6117 0.3418 1.0000\n O O28 1.0000 0.5594 0.3883 0.8418 1.0000\n O O29 1.0000 0.6153 0.8108 0.1904 1.0000\n O O30 1.0000 0.6153 0.1892 0.6904 1.0000\n O O31 1.0000 0.6316 0.3140 0.4117 1.0000\n O O32 1.0000 0.6316 0.6860 0.9117 1.0000\n O O33 1.0000 0.7379 0.0938 0.2894 1.0000\n O O34 1.0000 0.7457 0.4104 0.0091 1.0000\n O O35 1.0000 0.7379 0.9062 0.7894 1.0000\n O O36 1.0000 0.7427 0.0597 0.4836 1.0000\n O O37 1.0000 0.7384 0.4005 0.2094 1.0000\n O O38 1.0000 0.7457 0.5896 0.5091 1.0000\n O O39 1.0000 0.7427 0.9403 0.9836 1.0000\n O O40 1.0000 0.7384 0.5995 0.7094 1.0000\n O O41 1.0000 0.8619 0.1824 0.0927 1.0000\n O O42 1.0000 0.8619 0.8176 0.5927 1.0000\n O O43 1.0000 0.8755 0.7209 0.3135 1.0000\n O O44 1.0000 0.8755 0.2791 0.8135 1.0000\n O O45 1.0000 0.9493 0.9135 0.1598 1.0000\n O O46 1.0000 0.9493 0.0865 0.6598 1.0000\n O O47 1.0000 0.9942 0.3949 0.3933 1.0000\n O O48 1.0000 0.9942 0.6051 0.8933 1.0000\n Pr Pr1 1.0000 0.3475 0.3583 0.6561 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 10 and 45 that are 1.1400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 907.4513\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.4866 0.6545 1\n Li Li1 1 0.9192 0.9144 0.3082 1\n Li Li2 1 0.8189 0.2206 0.8223 1\n Li Li3 1 0.6805 0.7195 0.6774 1\n Li Li4 1 0.5791 0.4144 0.1908 1\n Li Li5 1 0.5651 0.9875 0.8460 1\n Li Li6 1 0.4350 0.0146 0.1532 1\n Li Li7 1 0.4204 0.5847 0.8082 1\n Li Li8 1 0.3188 0.2804 0.3222 1\n Li Li9 1 0.1806 0.7792 0.1772 1\n Li Li10 1 0.0815 0.0848 0.6917 1\n Li Li11 1 0.0646 0.5126 0.3454 1\n Mn Mn12 1 0.7461 0.4728 0.3934 1\n Mn Mn13 1 0.2541 0.5275 0.6055 1\n Mn Mn14 1 0.2465 0.4634 0.1099 1\n Mn Mn15 1 0.2475 0.0295 0.8943 1\n V V16 1 0.7564 0.9731 0.1044 1\n V V17 1 0.7549 0.5352 0.8916 1\n V V18 1 0.7447 0.0363 0.6092 1\n V V19 1 0.2549 0.9638 0.3903 1\n P P20 1 0.9565 0.7511 0.5100 1\n P P21 1 0.8856 0.6182 0.1523 1\n P P22 1 0.8853 0.8904 0.8530 1\n P P23 1 0.6150 0.1185 0.3486 1\n P P24 1 0.6159 0.3895 0.6467 1\n P P25 1 0.5427 0.2512 0.9909 1\n P P26 1 0.4570 0.7499 0.0092 1\n P P27 1 0.3819 0.6112 0.3514 1\n P P28 1 0.3852 0.8808 0.6493 1\n P P29 1 0.1164 0.1098 0.1482 1\n P P30 1 0.1158 0.3815 0.8520 1\n P P31 1 0.0442 0.2486 0.4902 1\n O O32 1 0.9486 0.1090 0.1033 1\n O O33 1 0.9517 0.1301 0.5566 1\n O O34 1 0.9500 0.3316 0.3997 1\n O O35 1 0.9437 0.4190 0.8137 1\n O O36 1 0.8966 0.6384 0.4163 1\n O O37 1 0.8736 0.7960 0.1692 1\n O O38 1 0.8611 0.5799 0.0299 1\n O O39 1 0.8715 0.0068 0.7541 1\n O O40 1 0.8261 0.7305 0.8123 1\n O O41 1 0.8131 0.8241 0.5648 1\n O O42 1 0.7682 0.5275 0.2217 1\n O O43 1 0.7647 0.9508 0.9372 1\n O O44 1 0.7384 0.4519 0.5645 1\n O O45 1 0.7293 0.0306 0.2762 1\n O O46 1 0.6876 0.3220 0.9337 1\n O O47 1 0.6735 0.2301 0.6877 1\n O O48 1 0.6408 0.0796 0.4700 1\n O O49 1 0.6281 0.5056 0.7471 1\n O O50 1 0.6228 0.2978 0.3330 1\n O O51 1 0.6006 0.1389 0.0818 1\n O O52 1 0.5541 0.8363 0.0992 1\n O O53 1 0.5579 0.9193 0.6882 1\n O O54 1 0.5483 0.6127 0.3964 1\n O O55 1 0.5485 0.6319 0.9434 1\n O O56 1 0.4545 0.3724 0.0544 1\n O O57 1 0.4488 0.3861 0.6017 1\n O O58 1 0.4421 0.0798 0.3110 1\n O O59 1 0.4464 0.1666 0.8985 1\n O O60 1 0.3978 0.8625 0.9167 1\n O O61 1 0.3776 0.7012 0.6660 1\n O O62 1 0.3710 0.4936 0.2502 1\n O O63 1 0.3621 0.9181 0.5273 1\n O O64 1 0.3255 0.7704 0.3105 1\n O O65 1 0.3125 0.6775 0.0649 1\n O O66 1 0.2701 0.9690 0.7191 1\n O O67 1 0.2600 0.5479 0.4332 1\n O O68 1 0.2377 0.0485 0.0672 1\n O O69 1 0.2307 0.4707 0.7808 1\n O O70 1 0.1882 0.1756 0.4363 1\n O O71 1 0.1718 0.2714 0.1894 1\n O O72 1 0.1256 0.9947 0.2484 1\n O O73 1 0.1373 0.4183 0.9750 1\n O O74 1 0.1236 0.2021 0.8341 1\n O O75 1 0.1035 0.3616 0.5841 1\n O O76 1 0.0560 0.5829 0.1916 1\n O O77 1 0.0512 0.6674 0.6005 1\n O O78 1 0.0487 0.8701 0.4442 1\n O O79 1 0.0530 0.8891 0.8976 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O48Rn\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O48 Rn1\"\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.4866 0.6545 1.0000\n Li Li2 1.0000 0.9192 0.9144 0.3082 1.0000\n Li Li3 1.0000 0.8189 0.2206 0.8223 1.0000\n Li Li4 1.0000 0.6805 0.7195 0.6774 1.0000\n Li Li5 1.0000 0.5791 0.4144 0.1908 1.0000\n Li Li6 1.0000 0.5651 0.9875 0.8460 1.0000\n Li Li7 1.0000 0.4350 0.0146 0.1532 1.0000\n Li Li8 1.0000 0.4204 0.5847 0.8082 1.0000\n Li Li9 1.0000 0.3188 0.2804 0.3222 1.0000\n Li Li10 1.0000 0.1806 0.7792 0.1772 1.0000\n Li Li11 1.0000 0.0815 0.0848 0.6917 1.0000\n Li Li12 1.0000 0.0646 0.5126 0.3454 1.0000\n Mn Mn1 1.0000 0.7461 0.4728 0.3934 1.0000\n Mn Mn2 1.0000 0.2541 0.5275 0.6055 1.0000\n Mn Mn3 1.0000 0.2465 0.4634 0.1099 1.0000\n Mn Mn4 1.0000 0.2475 0.0295 0.8943 1.0000\n V V1 1.0000 0.7564 0.9731 0.1044 1.0000\n V V2 1.0000 0.7549 0.5352 0.8916 1.0000\n V V3 1.0000 0.7447 0.0363 0.6092 1.0000\n V V4 1.0000 0.2549 0.9638 0.3903 1.0000\n P P1 1.0000 0.9565 0.7511 0.5100 1.0000\n P P2 1.0000 0.8856 0.6182 0.1523 1.0000\n P P3 1.0000 0.8853 0.8904 0.8530 1.0000\n P P4 1.0000 0.6150 0.1185 0.3486 1.0000\n P P5 1.0000 0.6159 0.3895 0.6467 1.0000\n P P6 1.0000 0.5427 0.2512 0.9909 1.0000\n P P7 1.0000 0.4570 0.7499 0.0092 1.0000\n P P8 1.0000 0.3819 0.6112 0.3514 1.0000\n P P9 1.0000 0.3852 0.8808 0.6493 1.0000\n P P10 1.0000 0.1164 0.1098 0.1482 1.0000\n P P11 1.0000 0.1158 0.3815 0.8520 1.0000\n P P12 1.0000 0.0442 0.2486 0.4902 1.0000\n O O1 1.0000 0.9486 0.1090 0.1033 1.0000\n O O2 1.0000 0.9517 0.1301 0.5566 1.0000\n O O3 1.0000 0.9500 0.3316 0.3997 1.0000\n O O4 1.0000 0.9437 0.4190 0.8137 1.0000\n O O5 1.0000 0.8966 0.6384 0.4163 1.0000\n O O6 1.0000 0.8736 0.7960 0.1692 1.0000\n O O7 1.0000 0.8611 0.5799 0.0299 1.0000\n O O8 1.0000 0.8715 0.0068 0.7541 1.0000\n O O9 1.0000 0.8261 0.7305 0.8123 1.0000\n O O10 1.0000 0.8131 0.8241 0.5648 1.0000\n O O11 1.0000 0.7682 0.5275 0.2217 1.0000\n O O12 1.0000 0.7647 0.9508 0.9372 1.0000\n O O13 1.0000 0.7384 0.4519 0.5645 1.0000\n O O14 1.0000 0.7293 0.0306 0.2762 1.0000\n O O15 1.0000 0.6876 0.3220 0.9337 1.0000\n O O16 1.0000 0.6735 0.2301 0.6877 1.0000\n O O17 1.0000 0.6408 0.0796 0.4700 1.0000\n O O18 1.0000 0.6281 0.5056 0.7471 1.0000\n O O19 1.0000 0.6228 0.2978 0.3330 1.0000\n O O20 1.0000 0.6006 0.1389 0.0818 1.0000\n O O21 1.0000 0.5541 0.8363 0.0992 1.0000\n O O22 1.0000 0.5579 0.9193 0.6882 1.0000\n O O23 1.0000 0.5483 0.6127 0.3964 1.0000\n O O24 1.0000 0.5485 0.6319 0.9434 1.0000\n O O25 1.0000 0.4545 0.3724 0.0544 1.0000\n O O26 1.0000 0.4488 0.3861 0.6017 1.0000\n O O27 1.0000 0.4421 0.0798 0.3110 1.0000\n O O28 1.0000 0.4464 0.1666 0.8985 1.0000\n O O29 1.0000 0.3978 0.8625 0.9167 1.0000\n O O30 1.0000 0.3776 0.7012 0.6660 1.0000\n O O31 1.0000 0.3710 0.4936 0.2502 1.0000\n O O32 1.0000 0.3621 0.9181 0.5273 1.0000\n O O33 1.0000 0.3255 0.7704 0.3105 1.0000\n O O34 1.0000 0.3125 0.6775 0.0649 1.0000\n O O35 1.0000 0.2701 0.9690 0.7191 1.0000\n O O36 1.0000 0.2600 0.5479 0.4332 1.0000\n O O37 1.0000 0.2377 0.0485 0.0672 1.0000\n O O38 1.0000 0.2307 0.4707 0.7808 1.0000\n O O39 1.0000 0.1882 0.1756 0.4363 1.0000\n O O40 1.0000 0.1718 0.2714 0.1894 1.0000\n O O41 1.0000 0.1256 0.9947 0.2484 1.0000\n O O42 1.0000 0.1373 0.4183 0.9750 1.0000\n O O43 1.0000 0.1236 0.2021 0.8341 1.0000\n O O44 1.0000 0.1035 0.3616 0.5841 1.0000\n O O45 1.0000 0.0560 0.5829 0.1916 1.0000\n O O46 1.0000 0.0512 0.6674 0.6005 1.0000\n O O47 1.0000 0.0487 0.8701 0.4442 1.0000\n O O48 1.0000 0.0530 0.8891 0.8976 1.0000\n Rn Rn1 1.0000 0.1790 0.0766 0.6292 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 4 and 8 that are 1.3700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2VCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr3O8\n_chemical_formula_sum 'Li4 V2 Cr6 O16'\n_cell_volume 300.5275\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.7499 0.2500 1\n Li Li1 1 0.7501 0.2499 0.7500 1\n Li Li2 1 0.7500 0.7499 0.2500 1\n Li Li3 1 0.2499 0.2500 0.7501 1\n V V4 1 0.9999 0.9999 0.0002 1\n V V5 1 0.4999 0.5000 0.5001 1\n Cr Cr6 1 0.4999 0.0001 0.0000 1\n Cr Cr7 1 1.0000 0.0002 0.4998 1\n Cr Cr8 1 0.5001 0.9999 0.5001 1\n Cr Cr9 1 0.0002 0.4999 0.4999 1\n Cr Cr10 1 0.5000 0.5003 0.9997 1\n Cr Cr11 1 0.9997 0.5000 0.0001 1\n O O12 1 0.3794 0.8478 0.3936 1\n O O13 1 0.8794 0.3478 0.8935 1\n O O14 1 0.1207 0.6521 0.1064 1\n O O15 1 0.6208 0.1521 0.6064 1\n O O16 1 0.8729 0.8603 0.3939 1\n O O17 1 0.3727 0.3604 0.8939 1\n O O18 1 0.6269 0.6398 0.1061 1\n O O19 1 0.1271 0.1397 0.6061 1\n O O20 1 0.8487 0.3770 0.3975 1\n O O21 1 0.3487 0.8770 0.8975 1\n O O22 1 0.3770 0.3768 0.3976 1\n O O23 1 0.8768 0.8769 0.8976 1\n O O24 1 0.1231 0.1230 0.1025 1\n O O25 1 0.6233 0.6229 0.6024 1\n O O26 1 0.6514 0.1232 0.1024 1\n O O27 1 0.1513 0.6231 0.6024 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Cr6O16Pd\n_chemical_formula_sum \"Li4 V2 Cr6 O16 Pd1\"\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.7499 0.2500 1.0000\n Li Li2 1.0000 0.7501 0.2499 0.7500 1.0000\n Li Li3 1.0000 0.7500 0.7499 0.2500 1.0000\n Li Li4 1.0000 0.2499 0.2500 0.7501 1.0000\n V V1 1.0000 0.9999 0.9999 0.0002 1.0000\n V V2 1.0000 0.4999 0.5000 0.5001 1.0000\n Cr Cr1 1.0000 0.4999 0.0001 0.0000 1.0000\n Cr Cr2 1.0000 1.0000 0.0002 0.4998 1.0000\n Cr Cr3 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr4 1.0000 0.0002 0.4999 0.4999 1.0000\n Cr Cr5 1.0000 0.5000 0.5003 0.9997 1.0000\n Cr Cr6 1.0000 0.9997 0.5000 0.0001 1.0000\n O O1 1.0000 0.3794 0.8478 0.3936 1.0000\n O O2 1.0000 0.8794 0.3478 0.8935 1.0000\n O O3 1.0000 0.1207 0.6521 0.1064 1.0000\n O O4 1.0000 0.6208 0.1521 0.6064 1.0000\n O O5 1.0000 0.8729 0.8603 0.3939 1.0000\n O O6 1.0000 0.3727 0.3604 0.8939 1.0000\n O O7 1.0000 0.6269 0.6398 0.1061 1.0000\n O O8 1.0000 0.1271 0.1397 0.6061 1.0000\n O O9 1.0000 0.8487 0.3770 0.3975 1.0000\n O O10 1.0000 0.3487 0.8770 0.8975 1.0000\n O O11 1.0000 0.3770 0.3768 0.3976 1.0000\n O O12 1.0000 0.8768 0.8769 0.8976 1.0000\n O O13 1.0000 0.1231 0.1230 0.1025 1.0000\n O O14 1.0000 0.6233 0.6229 0.6024 1.0000\n O O15 1.0000 0.6514 0.1232 0.1024 1.0000\n O O16 1.0000 0.1513 0.6231 0.6024 1.0000\n Pd Pd1 1.0000 0.8692 0.9999 0.1309 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 1 and 10 that are 0.7200 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Co3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co3TeO8\n_chemical_formula_sum 'Li2 Co3 Te1 O8'\n_cell_volume 156.7503\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.0000 1\n Co Co3 1 0.5000 0.0000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.4377 0.7063 0.1935 1\n O O7 1 0.0137 0.7740 0.7798 1\n O O8 1 0.0088 0.2474 0.7897 1\n O O9 1 0.5444 0.7666 0.7741 1\n O O10 1 0.4556 0.2334 0.2259 1\n O O11 1 0.9912 0.7526 0.2103 1\n O O12 1 0.9863 0.2260 0.2202 1\n O O13 1 0.5623 0.2937 0.8065 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co3TeO8Sc\n_chemical_formula_sum \"Li2 Co3 Te1 O8 Sc1\"\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4377 0.7063 0.1935 1.0000\n O O2 1.0000 0.0137 0.7740 0.7798 1.0000\n O O3 1.0000 0.0088 0.2474 0.7897 1.0000\n O O4 1.0000 0.5444 0.7666 0.7741 1.0000\n O O5 1.0000 0.4556 0.2334 0.2259 1.0000\n O O6 1.0000 0.9912 0.7526 0.2103 1.0000\n O O7 1.0000 0.9863 0.2260 0.2202 1.0000\n O O8 1.0000 0.5623 0.2937 0.8065 1.0000\n Sc Sc1 1.0000 0.4847 0.4081 0.4056 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 37 and 19 that are 5.5100 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_Li11Fe5(OF11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li11Fe5(OF11)2\n_chemical_formula_sum 'Li11 Fe5 O2 F22'\n_cell_volume 432.6847\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7931 0.1422 0.4415 1\n Li Li1 1 0.1880 0.1552 0.1370 1\n Li Li2 1 0.3129 0.3589 0.8617 1\n Li Li3 1 0.6850 0.3354 0.1442 1\n Li Li4 1 0.2867 0.3481 0.4355 1\n Li Li5 1 0.6924 0.6537 0.9396 1\n Li Li6 1 0.3115 0.6660 0.6327 1\n Li Li7 1 0.6879 0.6569 0.3602 1\n Li Li8 1 0.2014 0.8514 0.3547 1\n Li Li9 1 0.8168 0.8405 0.6347 1\n Li Li10 1 0.1948 0.8522 0.9385 1\n Fe Fe11 1 0.3337 0.0150 0.6330 1\n Fe Fe12 1 0.8155 0.1365 0.8635 1\n Fe Fe13 1 0.8144 0.4846 0.6337 1\n Fe Fe14 1 0.1802 0.5201 0.1355 1\n Fe Fe15 1 0.7073 0.9733 0.1368 1\n O O16 1 0.6422 0.0106 0.7380 1\n O O17 1 0.9742 0.0167 0.0051 1\n F F18 1 0.1520 0.1727 0.7602 1\n F F19 1 0.4471 0.1693 0.5008 1\n F F20 1 0.5336 0.1695 0.0106 1\n F F21 1 0.8437 0.1561 0.2461 1\n F F22 1 0.3364 0.3453 0.2379 1\n F F23 1 0.0222 0.3434 0.0132 1\n F F24 1 0.9472 0.3298 0.5116 1\n F F25 1 0.6672 0.3366 0.7706 1\n F F26 1 0.4820 0.4914 0.0128 1\n F F27 1 0.1338 0.5001 0.7384 1\n F F28 1 0.8686 0.5005 0.2425 1\n F F29 1 0.5054 0.5075 0.5137 1\n F F30 1 0.3472 0.6614 0.2613 1\n F F31 1 0.0375 0.6653 0.0066 1\n F F32 1 0.9618 0.6537 0.5201 1\n F F33 1 0.6550 0.6525 0.7419 1\n F F34 1 0.1595 0.8450 0.7386 1\n F F35 1 0.4702 0.8379 0.5137 1\n F F36 1 0.5313 0.8294 0.0119 1\n F F37 1 0.8579 0.8300 0.2640 1\n F F38 1 0.0206 0.9868 0.5093 1\n F F39 1 0.3824 0.9987 0.2364 1\n", + "output": "data_image0\n_chemical_formula_structural Li11Fe5O2F22Xe\n_chemical_formula_sum \"Li11 Fe5 O2 F22 Xe1\"\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7931 0.1422 0.4415 1.0000\n Li Li2 1.0000 0.1880 0.1552 0.1370 1.0000\n Li Li3 1.0000 0.3129 0.3589 0.8617 1.0000\n Li Li4 1.0000 0.6850 0.3354 0.1442 1.0000\n Li Li5 1.0000 0.2867 0.3481 0.4355 1.0000\n Li Li6 1.0000 0.6924 0.6537 0.9396 1.0000\n Li Li7 1.0000 0.3115 0.6660 0.6327 1.0000\n Li Li8 1.0000 0.6879 0.6569 0.3602 1.0000\n Li Li9 1.0000 0.2014 0.8514 0.3547 1.0000\n Li Li10 1.0000 0.8168 0.8405 0.6347 1.0000\n Li Li11 1.0000 0.1948 0.8522 0.9385 1.0000\n Fe Fe1 1.0000 0.3337 0.0150 0.6330 1.0000\n Fe Fe2 1.0000 0.8155 0.1365 0.8635 1.0000\n Fe Fe3 1.0000 0.8144 0.4846 0.6337 1.0000\n Fe Fe4 1.0000 0.1802 0.5201 0.1355 1.0000\n Fe Fe5 1.0000 0.7073 0.9733 0.1368 1.0000\n O O1 1.0000 0.6422 0.0106 0.7380 1.0000\n O O2 1.0000 0.9742 0.0167 0.0051 1.0000\n F F1 1.0000 0.1520 0.1727 0.7602 1.0000\n F F2 1.0000 0.4471 0.1693 0.5008 1.0000\n F F3 1.0000 0.5336 0.1695 0.0106 1.0000\n F F4 1.0000 0.8437 0.1561 0.2461 1.0000\n F F5 1.0000 0.3364 0.3453 0.2379 1.0000\n F F6 1.0000 0.0222 0.3434 0.0132 1.0000\n F F7 1.0000 0.9472 0.3298 0.5116 1.0000\n F F8 1.0000 0.6672 0.3366 0.7706 1.0000\n F F9 1.0000 0.4820 0.4914 0.0128 1.0000\n F F10 1.0000 0.1338 0.5001 0.7384 1.0000\n F F11 1.0000 0.8686 0.5005 0.2425 1.0000\n F F12 1.0000 0.5054 0.5075 0.5137 1.0000\n F F13 1.0000 0.3472 0.6614 0.2613 1.0000\n F F14 1.0000 0.0375 0.6653 0.0066 1.0000\n F F15 1.0000 0.9618 0.6537 0.5201 1.0000\n F F16 1.0000 0.6550 0.6525 0.7419 1.0000\n F F17 1.0000 0.1595 0.8450 0.7386 1.0000\n F F18 1.0000 0.4702 0.8379 0.5137 1.0000\n F F19 1.0000 0.5313 0.8294 0.0119 1.0000\n F F20 1.0000 0.8579 0.8300 0.2640 1.0000\n F F21 1.0000 0.0206 0.9868 0.5093 1.0000\n F F22 1.0000 0.3824 0.9987 0.2364 1.0000\n Xe Xe1 1.0000 0.5140 0.2769 0.4622 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 1 and 4 that are 1.5300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_KLi(WO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi(WO3)3\n_chemical_formula_sum 'K2 Li2 W6 O18'\n_cell_volume 398.3012\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9938 0.9971 0.2693 1\n K K1 1 0.9972 0.0033 0.7673 1\n Li Li2 1 0.5914 0.2988 0.2507 1\n Li Li3 1 0.2957 0.6978 0.7491 1\n W W4 1 0.9950 0.4975 0.4980 1\n W W5 1 0.9952 0.4962 0.0019 1\n W W6 1 0.4973 0.5030 0.5020 1\n W W7 1 0.4986 0.5030 0.9978 1\n W W8 1 0.5005 0.9991 0.9999 1\n W W9 1 0.5013 0.0001 0.5000 1\n O O10 1 0.9954 0.4963 0.7499 1\n O O11 1 0.7956 0.2160 0.0085 1\n O O12 1 0.7984 0.2161 0.4921 1\n O O13 1 0.7935 0.5768 0.4930 1\n O O14 1 0.4995 0.0035 0.7428 1\n O O15 1 0.7967 0.5798 0.0058 1\n O O16 1 0.4240 0.2045 0.0167 1\n O O17 1 0.4238 0.2207 0.4826 1\n O O18 1 0.4977 0.4955 0.7572 1\n O O19 1 0.4992 0.5038 0.2423 1\n O O20 1 0.5836 0.8007 0.9898 1\n O O21 1 0.5836 0.7846 0.5092 1\n O O22 1 0.2039 0.4232 0.5072 1\n O O23 1 0.4990 0.9971 0.2576 1\n O O24 1 0.2014 0.4205 0.9944 1\n O O25 1 0.2072 0.7803 0.9840 1\n O O26 1 0.2045 0.7802 0.5145 1\n O O27 1 0.0024 0.5045 0.2501 1\n", + "output": "data_image0\n_chemical_formula_structural K2Li2W6O18Kr\n_chemical_formula_sum \"K2 Li2 W6 O18 Kr1\"\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9938 0.9971 0.2693 1.0000\n K K2 1.0000 0.9972 0.0033 0.7673 1.0000\n Li Li1 1.0000 0.5914 0.2988 0.2507 1.0000\n Li Li2 1.0000 0.2957 0.6978 0.7491 1.0000\n W W1 1.0000 0.9950 0.4975 0.4980 1.0000\n W W2 1.0000 0.9952 0.4962 0.0019 1.0000\n W W3 1.0000 0.4973 0.5030 0.5020 1.0000\n W W4 1.0000 0.4986 0.5030 0.9978 1.0000\n W W5 1.0000 0.5005 0.9991 0.9999 1.0000\n W W6 1.0000 0.5013 0.0001 0.5000 1.0000\n O O1 1.0000 0.9954 0.4963 0.7499 1.0000\n O O2 1.0000 0.7956 0.2160 0.0085 1.0000\n O O3 1.0000 0.7984 0.2161 0.4921 1.0000\n O O4 1.0000 0.7935 0.5768 0.4930 1.0000\n O O5 1.0000 0.4995 0.0035 0.7428 1.0000\n O O6 1.0000 0.7967 0.5798 0.0058 1.0000\n O O7 1.0000 0.4240 0.2045 0.0167 1.0000\n O O8 1.0000 0.4238 0.2207 0.4826 1.0000\n O O9 1.0000 0.4977 0.4955 0.7572 1.0000\n O O10 1.0000 0.4992 0.5038 0.2423 1.0000\n O O11 1.0000 0.5836 0.8007 0.9898 1.0000\n O O12 1.0000 0.5836 0.7846 0.5092 1.0000\n O O13 1.0000 0.2039 0.4232 0.5072 1.0000\n O O14 1.0000 0.4990 0.9971 0.2576 1.0000\n O O15 1.0000 0.2014 0.4205 0.9944 1.0000\n O O16 1.0000 0.2072 0.7803 0.9840 1.0000\n O O17 1.0000 0.2045 0.7802 0.5145 1.0000\n O O18 1.0000 0.0024 0.5045 0.2501 1.0000\n Kr Kr1 1.0000 0.9964 0.1777 0.6723 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 11 and 45 that are 3.7600 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_FeCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCo3O8\n_chemical_formula_sum 'Fe4 Co12 O32'\n_cell_volume 531.9673\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.1264 0.8765 0.3763 1\n Fe Fe1 1 0.3762 0.1264 0.8751 1\n Fe Fe2 1 0.6266 0.6261 0.6223 1\n Fe Fe3 1 0.8765 0.3754 0.1266 1\n Co Co4 1 0.1203 0.1275 0.6265 1\n Co Co5 1 0.1244 0.3796 0.8715 1\n Co Co6 1 0.1282 0.6269 0.1189 1\n Co Co7 1 0.3699 0.3739 0.6174 1\n Co Co8 1 0.3749 0.6174 0.3678 1\n Co Co9 1 0.3760 0.8705 0.1232 1\n Co Co10 1 0.6175 0.3680 0.3761 1\n Co Co11 1 0.6265 0.1201 0.1297 1\n Co Co12 1 0.6315 0.8753 0.8798 1\n Co Co13 1 0.8689 0.1229 0.3793 1\n Co Co14 1 0.8751 0.8821 0.6344 1\n Co Co15 1 0.8798 0.6329 0.8762 1\n O O16 1 0.1081 0.1141 0.3950 1\n O O17 1 0.1072 0.9001 0.6262 1\n O O18 1 0.1158 0.6096 0.8853 1\n O O19 1 0.1360 0.1446 0.8590 1\n O O20 1 0.1144 0.3925 0.1078 1\n O O21 1 0.1370 0.3599 0.6371 1\n O O22 1 0.1390 0.6401 0.3543 1\n O O23 1 0.1489 0.8563 0.1206 1\n O O24 1 0.3594 0.1388 0.6403 1\n O O25 1 0.3579 0.3629 0.8564 1\n O O26 1 0.3626 0.6350 0.1368 1\n O O27 1 0.3740 0.6020 0.5963 1\n O O28 1 0.3669 0.8566 0.3522 1\n O O29 1 0.3834 0.3828 0.3845 1\n O O30 1 0.3900 0.1101 0.1088 1\n O O31 1 0.3911 0.8904 0.8906 1\n O O32 1 0.6006 0.3764 0.6023 1\n O O33 1 0.6046 0.5977 0.3752 1\n O O34 1 0.6104 0.8894 0.1124 1\n O O35 1 0.6369 0.3517 0.1421 1\n O O36 1 0.6126 0.1105 0.8921 1\n O O37 1 0.6352 0.1356 0.3636 1\n O O38 1 0.6440 0.8736 0.6523 1\n O O39 1 0.6500 0.6473 0.8732 1\n O O40 1 0.8579 0.3529 0.3634 1\n O O41 1 0.8545 0.1204 0.1493 1\n O O42 1 0.8642 0.8661 0.8673 1\n O O43 1 0.8853 0.8932 0.3985 1\n O O44 1 0.8765 0.6523 0.6474 1\n O O45 1 0.8849 0.1149 0.6141 1\n O O46 1 0.8930 0.3940 0.8892 1\n O O47 1 0.8986 0.6268 0.1058 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4Co12O32Og\n_chemical_formula_sum \"Fe4 Co12 O32 Og1\"\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.1264 0.8765 0.3763 1.0000\n Fe Fe2 1.0000 0.3762 0.1264 0.8751 1.0000\n Fe Fe3 1.0000 0.6266 0.6261 0.6223 1.0000\n Fe Fe4 1.0000 0.8765 0.3754 0.1266 1.0000\n Co Co1 1.0000 0.1203 0.1275 0.6265 1.0000\n Co Co2 1.0000 0.1244 0.3796 0.8715 1.0000\n Co Co3 1.0000 0.1282 0.6269 0.1189 1.0000\n Co Co4 1.0000 0.3699 0.3739 0.6174 1.0000\n Co Co5 1.0000 0.3749 0.6174 0.3678 1.0000\n Co Co6 1.0000 0.3760 0.8705 0.1232 1.0000\n Co Co7 1.0000 0.6175 0.3680 0.3761 1.0000\n Co Co8 1.0000 0.6265 0.1201 0.1297 1.0000\n Co Co9 1.0000 0.6315 0.8753 0.8798 1.0000\n Co Co10 1.0000 0.8689 0.1229 0.3793 1.0000\n Co Co11 1.0000 0.8751 0.8821 0.6344 1.0000\n Co Co12 1.0000 0.8798 0.6329 0.8762 1.0000\n O O1 1.0000 0.1081 0.1141 0.3950 1.0000\n O O2 1.0000 0.1072 0.9001 0.6262 1.0000\n O O3 1.0000 0.1158 0.6096 0.8853 1.0000\n O O4 1.0000 0.1360 0.1446 0.8590 1.0000\n O O5 1.0000 0.1144 0.3925 0.1078 1.0000\n O O6 1.0000 0.1370 0.3599 0.6371 1.0000\n O O7 1.0000 0.1390 0.6401 0.3543 1.0000\n O O8 1.0000 0.1489 0.8563 0.1206 1.0000\n O O9 1.0000 0.3594 0.1388 0.6403 1.0000\n O O10 1.0000 0.3579 0.3629 0.8564 1.0000\n O O11 1.0000 0.3626 0.6350 0.1368 1.0000\n O O12 1.0000 0.3740 0.6020 0.5963 1.0000\n O O13 1.0000 0.3669 0.8566 0.3522 1.0000\n O O14 1.0000 0.3834 0.3828 0.3845 1.0000\n O O15 1.0000 0.3900 0.1101 0.1088 1.0000\n O O16 1.0000 0.3911 0.8904 0.8906 1.0000\n O O17 1.0000 0.6006 0.3764 0.6023 1.0000\n O O18 1.0000 0.6046 0.5977 0.3752 1.0000\n O O19 1.0000 0.6104 0.8894 0.1124 1.0000\n O O20 1.0000 0.6369 0.3517 0.1421 1.0000\n O O21 1.0000 0.6126 0.1105 0.8921 1.0000\n O O22 1.0000 0.6352 0.1356 0.3636 1.0000\n O O23 1.0000 0.6440 0.8736 0.6523 1.0000\n O O24 1.0000 0.6500 0.6473 0.8732 1.0000\n O O25 1.0000 0.8579 0.3529 0.3634 1.0000\n O O26 1.0000 0.8545 0.1204 0.1493 1.0000\n O O27 1.0000 0.8642 0.8661 0.8673 1.0000\n O O28 1.0000 0.8853 0.8932 0.3985 1.0000\n O O29 1.0000 0.8765 0.6523 0.6474 1.0000\n O O30 1.0000 0.8849 0.1149 0.6141 1.0000\n O O31 1.0000 0.8930 0.3940 0.8892 1.0000\n O O32 1.0000 0.8986 0.6268 0.1058 1.0000\n Og Og1 1.0000 0.8438 0.1157 0.5371 1.0000\n" + }, + { + "action_prompt": "Insert Lv between atoms at indices 74 and 50 that are 3.8900 Å from 74 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca9(WO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9(WO3)20\n_chemical_formula_sum 'Ca9 W20 O60'\n_cell_volume 1164.6436\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1661 0.1661 0.3734 1\n Ca Ca1 1 0.6624 0.6624 0.3157 1\n Ca Ca2 1 0.4868 0.4868 0.8494 1\n Ca Ca3 1 0.0396 0.0396 0.7906 1\n Ca Ca4 1 0.2499 0.2499 0.5036 1\n Ca Ca5 1 0.0176 0.0176 0.1451 1\n Ca Ca6 1 0.4725 0.4725 0.2128 1\n Ca Ca7 1 0.8349 0.8349 0.6792 1\n Ca Ca8 1 0.3261 0.3261 0.6360 1\n W W9 1 0.6448 0.1418 0.7981 1\n W W10 1 0.1418 0.6448 0.7981 1\n W W11 1 0.5588 0.0630 0.0834 1\n W W12 1 0.0630 0.5588 0.0834 1\n W W13 1 0.3606 0.8539 0.5735 1\n W W14 1 0.8539 0.3606 0.5735 1\n W W15 1 0.5711 0.0658 0.2890 1\n W W16 1 0.0658 0.5711 0.2890 1\n W W17 1 0.7483 0.2519 0.9993 1\n W W18 1 0.2519 0.7483 0.9993 1\n W W19 1 0.9277 0.4359 0.7115 1\n W W20 1 0.4359 0.9277 0.7115 1\n W W21 1 0.1388 0.6476 0.4256 1\n W W22 1 0.6476 0.1388 0.4256 1\n W W23 1 0.4389 0.9418 0.9171 1\n W W24 1 0.9418 0.4389 0.9171 1\n W W25 1 0.3589 0.8547 0.2035 1\n W W26 1 0.8547 0.3589 0.2035 1\n W W27 1 0.7479 0.2503 0.5012 1\n W W28 1 0.2503 0.7479 0.5012 1\n O O29 1 0.7377 0.1246 0.6580 1\n O O30 1 0.1246 0.7377 0.6580 1\n O O31 1 0.9000 0.5056 0.1551 1\n O O32 1 0.5056 0.9000 0.1551 1\n O O33 1 0.3909 0.3909 0.7762 1\n O O34 1 0.9017 0.9017 0.8181 1\n O O35 1 0.5516 0.1530 0.9364 1\n O O36 1 0.1530 0.5516 0.9364 1\n O O37 1 0.7987 0.3883 0.4707 1\n O O38 1 0.3883 0.7987 0.4707 1\n O O39 1 0.8316 0.8316 0.0546 1\n O O40 1 0.2818 0.2818 0.1227 1\n O O41 1 0.2762 0.7206 0.7331 1\n O O42 1 0.7206 0.2762 0.7331 1\n O O43 1 0.5578 0.9852 0.2311 1\n O O44 1 0.9852 0.5578 0.2311 1\n O O45 1 0.6236 0.6236 0.5726 1\n O O46 1 0.0881 0.0881 0.5717 1\n O O47 1 0.6104 0.2252 0.0070 1\n O O48 1 0.2252 0.6104 0.0070 1\n O O49 1 0.0240 0.4114 0.4259 1\n O O50 1 0.4114 0.0240 0.4259 1\n O O51 1 0.3319 0.3319 0.2499 1\n O O52 1 0.8027 0.8027 0.3256 1\n O O53 1 0.9552 0.3268 0.6451 1\n O O54 1 0.3268 0.9552 0.6451 1\n O O55 1 0.1195 0.7308 0.1594 1\n O O56 1 0.7308 0.1195 0.1594 1\n O O57 1 0.5008 0.5008 0.0393 1\n O O58 1 0.9958 0.9958 0.9665 1\n O O59 1 0.3723 0.7654 0.8434 1\n O O60 1 0.7654 0.3723 0.8434 1\n O O61 1 0.5478 0.1711 0.3512 1\n O O62 1 0.1711 0.5478 0.3512 1\n O O63 1 0.7003 0.7003 0.6748 1\n O O64 1 0.1644 0.1644 0.7512 1\n O O65 1 0.1035 0.4712 0.5710 1\n O O66 1 0.4712 0.1035 0.5710 1\n O O67 1 0.8849 0.2817 0.9892 1\n O O68 1 0.2817 0.8849 0.9892 1\n O O69 1 0.8750 0.8750 0.4266 1\n O O70 1 0.4180 0.4180 0.4131 1\n O O71 1 0.5143 0.9481 0.7723 1\n O O72 1 0.9481 0.5143 0.7723 1\n O O73 1 0.2196 0.7863 0.2613 1\n O O74 1 0.7863 0.2196 0.2613 1\n O O75 1 0.6694 0.6694 0.9440 1\n O O76 1 0.2158 0.2158 0.8793 1\n O O77 1 0.1101 0.7057 0.5259 1\n O O78 1 0.7057 0.1101 0.5259 1\n O O79 1 0.9449 0.3534 0.0588 1\n O O80 1 0.3534 0.9449 0.0588 1\n O O81 1 0.1122 0.1122 0.2198 1\n O O82 1 0.5926 0.5926 0.1864 1\n O O83 1 0.5868 0.0013 0.8519 1\n O O84 1 0.0013 0.5868 0.8519 1\n O O85 1 0.3704 0.7579 0.3481 1\n O O86 1 0.7579 0.3704 0.3481 1\n O O87 1 0.4623 0.4623 0.5460 1\n O O88 1 0.0341 0.0341 0.4612 1\n", + "output": "data_image0\n_chemical_formula_structural Ca9W20O60Lv\n_chemical_formula_sum \"Ca9 W20 O60 Lv1\"\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1661 0.1661 0.3734 1.0000\n Ca Ca2 1.0000 0.6624 0.6624 0.3157 1.0000\n Ca Ca3 1.0000 0.4868 0.4868 0.8494 1.0000\n Ca Ca4 1.0000 0.0396 0.0396 0.7906 1.0000\n Ca Ca5 1.0000 0.2499 0.2499 0.5036 1.0000\n Ca Ca6 1.0000 0.0176 0.0176 0.1451 1.0000\n Ca Ca7 1.0000 0.4725 0.4725 0.2128 1.0000\n Ca Ca8 1.0000 0.8349 0.8349 0.6792 1.0000\n Ca Ca9 1.0000 0.3261 0.3261 0.6360 1.0000\n W W1 1.0000 0.6448 0.1418 0.7981 1.0000\n W W2 1.0000 0.1418 0.6448 0.7981 1.0000\n W W3 1.0000 0.5588 0.0630 0.0834 1.0000\n W W4 1.0000 0.0630 0.5588 0.0834 1.0000\n W W5 1.0000 0.3606 0.8539 0.5735 1.0000\n W W6 1.0000 0.8539 0.3606 0.5735 1.0000\n W W7 1.0000 0.5711 0.0658 0.2890 1.0000\n W W8 1.0000 0.0658 0.5711 0.2890 1.0000\n W W9 1.0000 0.7483 0.2519 0.9993 1.0000\n W W10 1.0000 0.2519 0.7483 0.9993 1.0000\n W W11 1.0000 0.9277 0.4359 0.7115 1.0000\n W W12 1.0000 0.4359 0.9277 0.7115 1.0000\n W W13 1.0000 0.1388 0.6476 0.4256 1.0000\n W W14 1.0000 0.6476 0.1388 0.4256 1.0000\n W W15 1.0000 0.4389 0.9418 0.9171 1.0000\n W W16 1.0000 0.9418 0.4389 0.9171 1.0000\n W W17 1.0000 0.3589 0.8547 0.2035 1.0000\n W W18 1.0000 0.8547 0.3589 0.2035 1.0000\n W W19 1.0000 0.7479 0.2503 0.5012 1.0000\n W W20 1.0000 0.2503 0.7479 0.5012 1.0000\n O O1 1.0000 0.7377 0.1246 0.6580 1.0000\n O O2 1.0000 0.1246 0.7377 0.6580 1.0000\n O O3 1.0000 0.9000 0.5056 0.1551 1.0000\n O O4 1.0000 0.5056 0.9000 0.1551 1.0000\n O O5 1.0000 0.3909 0.3909 0.7762 1.0000\n O O6 1.0000 0.9017 0.9017 0.8181 1.0000\n O O7 1.0000 0.5516 0.1530 0.9364 1.0000\n O O8 1.0000 0.1530 0.5516 0.9364 1.0000\n O O9 1.0000 0.7987 0.3883 0.4707 1.0000\n O O10 1.0000 0.3883 0.7987 0.4707 1.0000\n O O11 1.0000 0.8316 0.8316 0.0546 1.0000\n O O12 1.0000 0.2818 0.2818 0.1227 1.0000\n O O13 1.0000 0.2762 0.7206 0.7331 1.0000\n O O14 1.0000 0.7206 0.2762 0.7331 1.0000\n O O15 1.0000 0.5578 0.9852 0.2311 1.0000\n O O16 1.0000 0.9852 0.5578 0.2311 1.0000\n O O17 1.0000 0.6236 0.6236 0.5726 1.0000\n O O18 1.0000 0.0881 0.0881 0.5717 1.0000\n O O19 1.0000 0.6104 0.2252 0.0070 1.0000\n O O20 1.0000 0.2252 0.6104 0.0070 1.0000\n O O21 1.0000 0.0240 0.4114 0.4259 1.0000\n O O22 1.0000 0.4114 0.0240 0.4259 1.0000\n O O23 1.0000 0.3319 0.3319 0.2499 1.0000\n O O24 1.0000 0.8027 0.8027 0.3256 1.0000\n O O25 1.0000 0.9552 0.3268 0.6451 1.0000\n O O26 1.0000 0.3268 0.9552 0.6451 1.0000\n O O27 1.0000 0.1195 0.7308 0.1594 1.0000\n O O28 1.0000 0.7308 0.1195 0.1594 1.0000\n O O29 1.0000 0.5008 0.5008 0.0393 1.0000\n O O30 1.0000 0.9958 0.9958 0.9665 1.0000\n O O31 1.0000 0.3723 0.7654 0.8434 1.0000\n O O32 1.0000 0.7654 0.3723 0.8434 1.0000\n O O33 1.0000 0.5478 0.1711 0.3512 1.0000\n O O34 1.0000 0.1711 0.5478 0.3512 1.0000\n O O35 1.0000 0.7003 0.7003 0.6748 1.0000\n O O36 1.0000 0.1644 0.1644 0.7512 1.0000\n O O37 1.0000 0.1035 0.4712 0.5710 1.0000\n O O38 1.0000 0.4712 0.1035 0.5710 1.0000\n O O39 1.0000 0.8849 0.2817 0.9892 1.0000\n O O40 1.0000 0.2817 0.8849 0.9892 1.0000\n O O41 1.0000 0.8750 0.8750 0.4266 1.0000\n O O42 1.0000 0.4180 0.4180 0.4131 1.0000\n O O43 1.0000 0.5143 0.9481 0.7723 1.0000\n O O44 1.0000 0.9481 0.5143 0.7723 1.0000\n O O45 1.0000 0.2196 0.7863 0.2613 1.0000\n O O46 1.0000 0.7863 0.2196 0.2613 1.0000\n O O47 1.0000 0.6694 0.6694 0.9440 1.0000\n O O48 1.0000 0.2158 0.2158 0.8793 1.0000\n O O49 1.0000 0.1101 0.7057 0.5259 1.0000\n O O50 1.0000 0.7057 0.1101 0.5259 1.0000\n O O51 1.0000 0.9449 0.3534 0.0588 1.0000\n O O52 1.0000 0.3534 0.9449 0.0588 1.0000\n O O53 1.0000 0.1122 0.1122 0.2198 1.0000\n O O54 1.0000 0.5926 0.5926 0.1864 1.0000\n O O55 1.0000 0.5868 0.0013 0.8519 1.0000\n O O56 1.0000 0.0013 0.5868 0.8519 1.0000\n O O57 1.0000 0.3704 0.7579 0.3481 1.0000\n O O58 1.0000 0.7579 0.3704 0.3481 1.0000\n O O59 1.0000 0.4623 0.4623 0.5460 1.0000\n O O60 1.0000 0.0341 0.0341 0.4612 1.0000\n Lv Lv1 1.0000 0.5193 0.0803 0.3785 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 27 and 32 that are 5.1400 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_NaZrP2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrP2O9\n_chemical_formula_sum 'Na4 Zr4 P8 O36'\n_cell_volume 794.4637\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2998 0.5953 0.8349 1\n Na Na1 1 0.7998 0.4047 0.6651 1\n Na Na2 1 0.7002 0.4047 0.1651 1\n Na Na3 1 0.2002 0.5953 0.3349 1\n Zr Zr4 1 0.7487 0.7505 0.4803 1\n Zr Zr5 1 0.2487 0.2495 0.0197 1\n Zr Zr6 1 0.2513 0.2495 0.5197 1\n Zr Zr7 1 0.7513 0.7505 0.9803 1\n P P8 1 0.7461 0.0635 0.6046 1\n P P9 1 0.2461 0.9365 0.8954 1\n P P10 1 0.2539 0.9365 0.3954 1\n P P11 1 0.7539 0.0635 0.1046 1\n P P12 1 0.2464 0.5984 0.6035 1\n P P13 1 0.7464 0.4016 0.8965 1\n P P14 1 0.7536 0.4016 0.3965 1\n P P15 1 0.2536 0.5984 0.1035 1\n O O16 1 0.7519 0.9524 0.5378 1\n O O17 1 0.2519 0.0476 0.9622 1\n O O18 1 0.2481 0.0476 0.4622 1\n O O19 1 0.7481 0.9524 0.0378 1\n O O20 1 0.9610 0.1684 0.6032 1\n O O21 1 0.4610 0.8316 0.8968 1\n O O22 1 0.0390 0.8316 0.3968 1\n O O23 1 0.5390 0.1684 0.1032 1\n O O24 1 0.5092 0.1482 0.6088 1\n O O25 1 0.0092 0.8518 0.8912 1\n O O26 1 0.4908 0.8518 0.3912 1\n O O27 1 0.9908 0.1482 0.1088 1\n O O28 1 0.0083 0.6656 0.5635 1\n O O29 1 0.5083 0.3344 0.9365 1\n O O30 1 0.9917 0.3344 0.4365 1\n O O31 1 0.4917 0.6656 0.0635 1\n O O32 1 0.7755 0.5702 0.4081 1\n O O33 1 0.2755 0.4298 0.0919 1\n O O34 1 0.2245 0.4298 0.5919 1\n O O35 1 0.7245 0.5702 0.9081 1\n O O36 1 0.4632 0.6560 0.5463 1\n O O37 1 0.9632 0.3440 0.9537 1\n O O38 1 0.5368 0.3440 0.4537 1\n O O39 1 0.0368 0.6560 0.0463 1\n O O40 1 0.7799 0.9706 0.7015 1\n O O41 1 0.2799 0.0294 0.7985 1\n O O42 1 0.2201 0.0294 0.2985 1\n O O43 1 0.7201 0.9706 0.2015 1\n O O44 1 0.7759 0.3746 0.8046 1\n O O45 1 0.2759 0.6254 0.6954 1\n O O46 1 0.2241 0.6254 0.1954 1\n O O47 1 0.7241 0.3746 0.3046 1\n O O48 1 0.7099 0.8296 0.7013 1\n O O49 1 0.2099 0.1704 0.7987 1\n O O50 1 0.2901 0.1704 0.2987 1\n O O51 1 0.7901 0.8296 0.2013 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Zr4P8O36Fe\n_chemical_formula_sum \"Na4 Zr4 P8 O36 Fe1\"\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2998 0.5953 0.8349 1.0000\n Na Na2 1.0000 0.7998 0.4047 0.6651 1.0000\n Na Na3 1.0000 0.7002 0.4047 0.1651 1.0000\n Na Na4 1.0000 0.2002 0.5953 0.3349 1.0000\n Zr Zr1 1.0000 0.7487 0.7505 0.4803 1.0000\n Zr Zr2 1.0000 0.2487 0.2495 0.0197 1.0000\n Zr Zr3 1.0000 0.2513 0.2495 0.5197 1.0000\n Zr Zr4 1.0000 0.7513 0.7505 0.9803 1.0000\n P P1 1.0000 0.7461 0.0635 0.6046 1.0000\n P P2 1.0000 0.2461 0.9365 0.8954 1.0000\n P P3 1.0000 0.2539 0.9365 0.3954 1.0000\n P P4 1.0000 0.7539 0.0635 0.1046 1.0000\n P P5 1.0000 0.2464 0.5984 0.6035 1.0000\n P P6 1.0000 0.7464 0.4016 0.8965 1.0000\n P P7 1.0000 0.7536 0.4016 0.3965 1.0000\n P P8 1.0000 0.2536 0.5984 0.1035 1.0000\n O O1 1.0000 0.7519 0.9524 0.5378 1.0000\n O O2 1.0000 0.2519 0.0476 0.9622 1.0000\n O O3 1.0000 0.2481 0.0476 0.4622 1.0000\n O O4 1.0000 0.7481 0.9524 0.0378 1.0000\n O O5 1.0000 0.9610 0.1684 0.6032 1.0000\n O O6 1.0000 0.4610 0.8316 0.8968 1.0000\n O O7 1.0000 0.0390 0.8316 0.3968 1.0000\n O O8 1.0000 0.5390 0.1684 0.1032 1.0000\n O O9 1.0000 0.5092 0.1482 0.6088 1.0000\n O O10 1.0000 0.0092 0.8518 0.8912 1.0000\n O O11 1.0000 0.4908 0.8518 0.3912 1.0000\n O O12 1.0000 0.9908 0.1482 0.1088 1.0000\n O O13 1.0000 0.0083 0.6656 0.5635 1.0000\n O O14 1.0000 0.5083 0.3344 0.9365 1.0000\n O O15 1.0000 0.9917 0.3344 0.4365 1.0000\n O O16 1.0000 0.4917 0.6656 0.0635 1.0000\n O O17 1.0000 0.7755 0.5702 0.4081 1.0000\n O O18 1.0000 0.2755 0.4298 0.0919 1.0000\n O O19 1.0000 0.2245 0.4298 0.5919 1.0000\n O O20 1.0000 0.7245 0.5702 0.9081 1.0000\n O O21 1.0000 0.4632 0.6560 0.5463 1.0000\n O O22 1.0000 0.9632 0.3440 0.9537 1.0000\n O O23 1.0000 0.5368 0.3440 0.4537 1.0000\n O O24 1.0000 0.0368 0.6560 0.0463 1.0000\n O O25 1.0000 0.7799 0.9706 0.7015 1.0000\n O O26 1.0000 0.2799 0.0294 0.7985 1.0000\n O O27 1.0000 0.2201 0.0294 0.2985 1.0000\n O O28 1.0000 0.7201 0.9706 0.2015 1.0000\n O O29 1.0000 0.7759 0.3746 0.8046 1.0000\n O O30 1.0000 0.2759 0.6254 0.6954 1.0000\n O O31 1.0000 0.2241 0.6254 0.1954 1.0000\n O O32 1.0000 0.7241 0.3746 0.3046 1.0000\n O O33 1.0000 0.7099 0.8296 0.7013 1.0000\n O O34 1.0000 0.2099 0.1704 0.7987 1.0000\n O O35 1.0000 0.2901 0.1704 0.2987 1.0000\n O O36 1.0000 0.7901 0.8296 0.2013 1.0000\n Fe Fe1 1.0000 0.8184 0.4861 0.3485 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 7 and 16 that are 4.2000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_NiC4Br3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiC4Br3N\n_chemical_formula_sum 'Ni2 C8 Br6 N2'\n_cell_volume 515.2402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5070 0.9980 0.0017 1\n Ni Ni1 1 0.0070 0.0020 0.9983 1\n C C2 1 0.4058 0.7322 0.5443 1\n C C3 1 0.9058 0.2678 0.4557 1\n C C4 1 0.9633 0.6500 0.6844 1\n C C5 1 0.8970 0.7746 0.6986 1\n C C6 1 0.9742 0.5012 0.7088 1\n C C7 1 0.4633 0.3500 0.3156 1\n C C8 1 0.3970 0.2254 0.3014 1\n C C9 1 0.4742 0.4988 0.2912 1\n Br Br10 1 0.2599 0.1999 0.9233 1\n Br Br11 1 0.2920 0.8332 0.3519 1\n Br Br12 1 0.2560 0.8555 0.9434 1\n Br Br13 1 0.7599 0.8001 0.0767 1\n Br Br14 1 0.7920 0.1668 0.6481 1\n Br Br15 1 0.7560 0.1445 0.0566 1\n N N16 1 0.4777 0.6659 0.6709 1\n N N17 1 0.9777 0.3341 0.3291 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2C8Br6N2C\n_chemical_formula_sum \"Ni2 C9 Br6 N2\"\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5070 0.9980 0.0017 1.0000\n Ni Ni2 1.0000 0.0070 0.0020 0.9983 1.0000\n C C1 1.0000 0.4058 0.7322 0.5443 1.0000\n C C2 1.0000 0.9058 0.2678 0.4557 1.0000\n C C3 1.0000 0.9633 0.6500 0.6844 1.0000\n C C4 1.0000 0.8970 0.7746 0.6986 1.0000\n C C5 1.0000 0.9742 0.5012 0.7088 1.0000\n C C6 1.0000 0.4633 0.3500 0.3156 1.0000\n C C7 1.0000 0.3970 0.2254 0.3014 1.0000\n C C8 1.0000 0.4742 0.4988 0.2912 1.0000\n Br Br1 1.0000 0.2599 0.1999 0.9233 1.0000\n Br Br2 1.0000 0.2920 0.8332 0.3519 1.0000\n Br Br3 1.0000 0.2560 0.8555 0.9434 1.0000\n Br Br4 1.0000 0.7599 0.8001 0.0767 1.0000\n Br Br5 1.0000 0.7920 0.1668 0.6481 1.0000\n Br Br6 1.0000 0.7560 0.1445 0.0566 1.0000\n N N1 1.0000 0.4777 0.6659 0.6709 1.0000\n N N2 1.0000 0.9777 0.3341 0.3291 1.0000\n C C9 1.0000 0.4745 0.5952 0.5914 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 10 and 4 that are 2.4800 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2Cu2CO11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu2CO11\n_chemical_formula_sum 'Mg4 Cu4 C2 O22'\n_cell_volume 421.2405\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1797 0.4830 0.2924 1\n Mg Mg1 1 0.5170 0.8203 0.2076 1\n Mg Mg2 1 0.8203 0.5170 0.7076 1\n Mg Mg3 1 0.4830 0.1797 0.7924 1\n Cu Cu4 1 0.1013 0.7883 0.5387 1\n Cu Cu5 1 0.2117 0.8987 0.9613 1\n Cu Cu6 1 0.8987 0.2117 0.4613 1\n Cu Cu7 1 0.7883 0.1013 0.0387 1\n C C8 1 0.5680 0.4320 0.2500 1\n C C9 1 0.4320 0.5680 0.7500 1\n O O10 1 0.4045 0.3841 0.2676 1\n O O11 1 0.6159 0.5955 0.2324 1\n O O12 1 0.5955 0.6159 0.7324 1\n O O13 1 0.3841 0.4045 0.7676 1\n O O14 1 0.6848 0.3152 0.2500 1\n O O15 1 0.3152 0.6848 0.7500 1\n O O16 1 0.2226 0.7218 0.1581 1\n O O17 1 0.2782 0.7774 0.3419 1\n O O18 1 0.7774 0.2782 0.8419 1\n O O19 1 0.7218 0.2226 0.6581 1\n O O20 1 0.8461 0.9774 0.4075 1\n O O21 1 0.0226 0.1539 0.0925 1\n O O22 1 0.1539 0.0226 0.5925 1\n O O23 1 0.9774 0.8461 0.9075 1\n O O24 1 0.9724 0.5841 0.4513 1\n O O25 1 0.4159 0.0276 0.0487 1\n O O26 1 0.0276 0.4159 0.5487 1\n O O27 1 0.5841 0.9724 0.9513 1\n O O28 1 0.0374 0.2624 0.2344 1\n O O29 1 0.7376 0.9626 0.2656 1\n O O30 1 0.9626 0.7376 0.7656 1\n O O31 1 0.2624 0.0374 0.7344 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cu4C2O22Si\n_chemical_formula_sum \"Mg4 Cu4 C2 O22 Si1\"\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1797 0.4830 0.2924 1.0000\n Mg Mg2 1.0000 0.5170 0.8203 0.2076 1.0000\n Mg Mg3 1.0000 0.8203 0.5170 0.7076 1.0000\n Mg Mg4 1.0000 0.4830 0.1797 0.7924 1.0000\n Cu Cu1 1.0000 0.1013 0.7883 0.5387 1.0000\n Cu Cu2 1.0000 0.2117 0.8987 0.9613 1.0000\n Cu Cu3 1.0000 0.8987 0.2117 0.4613 1.0000\n Cu Cu4 1.0000 0.7883 0.1013 0.0387 1.0000\n C C1 1.0000 0.5680 0.4320 0.2500 1.0000\n C C2 1.0000 0.4320 0.5680 0.7500 1.0000\n O O1 1.0000 0.4045 0.3841 0.2676 1.0000\n O O2 1.0000 0.6159 0.5955 0.2324 1.0000\n O O3 1.0000 0.5955 0.6159 0.7324 1.0000\n O O4 1.0000 0.3841 0.4045 0.7676 1.0000\n O O5 1.0000 0.6848 0.3152 0.2500 1.0000\n O O6 1.0000 0.3152 0.6848 0.7500 1.0000\n O O7 1.0000 0.2226 0.7218 0.1581 1.0000\n O O8 1.0000 0.2782 0.7774 0.3419 1.0000\n O O9 1.0000 0.7774 0.2782 0.8419 1.0000\n O O10 1.0000 0.7218 0.2226 0.6581 1.0000\n O O11 1.0000 0.8461 0.9774 0.4075 1.0000\n O O12 1.0000 0.0226 0.1539 0.0925 1.0000\n O O13 1.0000 0.1539 0.0226 0.5925 1.0000\n O O14 1.0000 0.9774 0.8461 0.9075 1.0000\n O O15 1.0000 0.9724 0.5841 0.4513 1.0000\n O O16 1.0000 0.4159 0.0276 0.0487 1.0000\n O O17 1.0000 0.0276 0.4159 0.5487 1.0000\n O O18 1.0000 0.5841 0.9724 0.9513 1.0000\n O O19 1.0000 0.0374 0.2624 0.2344 1.0000\n O O20 1.0000 0.7376 0.9626 0.2656 1.0000\n O O21 1.0000 0.9626 0.7376 0.7656 1.0000\n O O22 1.0000 0.2624 0.0374 0.7344 1.0000\n Si Si1 1.0000 0.2340 0.6114 0.4200 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 12 and 24 that are 2.1600 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Nb3(Cl3O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3(Cl3O4)2\n_chemical_formula_sum 'Nb6 Cl12 O16'\n_cell_volume 1250.0346\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9975 0.8621 0.1353 1\n Nb Nb1 1 0.2870 0.1210 0.1181 1\n Nb Nb2 1 0.0044 0.1310 0.1303 1\n Nb Nb3 1 0.7104 0.8769 0.8793 1\n Nb Nb4 1 0.9952 0.8706 0.8711 1\n Nb Nb5 1 0.0012 0.1401 0.8669 1\n Cl Cl6 1 0.4435 0.0515 0.4716 1\n Cl Cl7 1 0.4472 0.4256 0.4264 1\n Cl Cl8 1 0.0744 0.0422 0.4687 1\n Cl Cl9 1 0.5618 0.5385 0.9559 1\n Cl Cl10 1 0.5546 0.5696 0.5753 1\n Cl Cl11 1 0.9103 0.5158 0.9457 1\n Cl Cl12 1 0.5576 0.9538 0.5336 1\n Cl Cl13 1 0.5614 0.9257 0.9335 1\n Cl Cl14 1 0.0810 0.4821 0.0493 1\n Cl Cl15 1 0.4419 0.4678 0.0478 1\n Cl Cl16 1 0.4317 0.0668 0.0613 1\n Cl Cl17 1 0.9263 0.9576 0.5331 1\n O O18 1 0.9970 0.7559 0.2387 1\n O O19 1 0.4427 0.2449 0.2427 1\n O O20 1 0.0100 0.2353 0.2338 1\n O O21 1 0.5597 0.7528 0.7526 1\n O O22 1 0.9901 0.7665 0.7677 1\n O O23 1 0.0010 0.2466 0.7637 1\n O O24 1 0.5110 0.2526 0.7422 1\n O O25 1 0.5030 0.7406 0.2496 1\n O O26 1 0.1574 0.0570 0.2141 1\n O O27 1 0.8401 0.7826 0.9435 1\n O O28 1 0.8651 0.1096 0.9453 1\n O O29 1 0.1356 0.0601 0.8923 1\n O O30 1 0.8430 0.9448 0.7866 1\n O O31 1 0.1594 0.2188 0.0579 1\n O O32 1 0.1334 0.8912 0.0560 1\n O O33 1 0.8642 0.9419 0.1101 1\n", + "output": "data_image0\n_chemical_formula_structural Nb6Cl12O16Mn\n_chemical_formula_sum \"Nb6 Cl12 O16 Mn1\"\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.9975 0.8621 0.1353 1.0000\n Nb Nb2 1.0000 0.2870 0.1210 0.1181 1.0000\n Nb Nb3 1.0000 0.0044 0.1310 0.1303 1.0000\n Nb Nb4 1.0000 0.7104 0.8769 0.8793 1.0000\n Nb Nb5 1.0000 0.9952 0.8706 0.8711 1.0000\n Nb Nb6 1.0000 0.0012 0.1401 0.8669 1.0000\n Cl Cl1 1.0000 0.4435 0.0515 0.4716 1.0000\n Cl Cl2 1.0000 0.4472 0.4256 0.4264 1.0000\n Cl Cl3 1.0000 0.0744 0.0422 0.4687 1.0000\n Cl Cl4 1.0000 0.5618 0.5385 0.9559 1.0000\n Cl Cl5 1.0000 0.5546 0.5696 0.5753 1.0000\n Cl Cl6 1.0000 0.9103 0.5158 0.9457 1.0000\n Cl Cl7 1.0000 0.5576 0.9538 0.5336 1.0000\n Cl Cl8 1.0000 0.5614 0.9257 0.9335 1.0000\n Cl Cl9 1.0000 0.0810 0.4821 0.0493 1.0000\n Cl Cl10 1.0000 0.4419 0.4678 0.0478 1.0000\n Cl Cl11 1.0000 0.4317 0.0668 0.0613 1.0000\n Cl Cl12 1.0000 0.9263 0.9576 0.5331 1.0000\n O O1 1.0000 0.9970 0.7559 0.2387 1.0000\n O O2 1.0000 0.4427 0.2449 0.2427 1.0000\n O O3 1.0000 0.0100 0.2353 0.2338 1.0000\n O O4 1.0000 0.5597 0.7528 0.7526 1.0000\n O O5 1.0000 0.9901 0.7665 0.7677 1.0000\n O O6 1.0000 0.0010 0.2466 0.7637 1.0000\n O O7 1.0000 0.5110 0.2526 0.7422 1.0000\n O O8 1.0000 0.5030 0.7406 0.2496 1.0000\n O O9 1.0000 0.1574 0.0570 0.2141 1.0000\n O O10 1.0000 0.8401 0.7826 0.9435 1.0000\n O O11 1.0000 0.8651 0.1096 0.9453 1.0000\n O O12 1.0000 0.1356 0.0601 0.8923 1.0000\n O O13 1.0000 0.8430 0.9448 0.7866 1.0000\n O O14 1.0000 0.1594 0.2188 0.0579 1.0000\n O O15 1.0000 0.1334 0.8912 0.0560 1.0000\n O O16 1.0000 0.8642 0.9419 0.1101 1.0000\n Mn Mn1 1.0000 0.5456 0.7737 0.5872 1.0000\n" + }, + { + "action_prompt": "Insert Cm between atoms at indices 88 and 8 that are 4.4000 Å from 88 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4P4O17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P4O17\n_chemical_formula_sum 'Li16 P16 O68'\n_cell_volume 1605.9746\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8155 0.4263 0.6187 1\n Li Li1 1 0.4263 0.8155 0.8813 1\n Li Li2 1 0.1845 0.5737 0.3813 1\n Li Li3 1 0.5737 0.1845 0.1187 1\n Li Li4 1 0.1993 0.5521 0.8158 1\n Li Li5 1 0.5521 0.1993 0.6842 1\n Li Li6 1 0.8007 0.4479 0.1842 1\n Li Li7 1 0.4479 0.8007 0.3158 1\n Li Li8 1 0.6730 0.6802 0.9799 1\n Li Li9 1 0.6802 0.6730 0.5201 1\n Li Li10 1 0.3270 0.3198 0.0201 1\n Li Li11 1 0.3198 0.3270 0.4799 1\n Li Li12 1 0.1891 0.6024 0.5816 1\n Li Li13 1 0.6024 0.1891 0.9184 1\n Li Li14 1 0.8109 0.3976 0.4184 1\n Li Li15 1 0.3976 0.8109 0.0816 1\n P P16 1 0.8920 0.6857 0.2239 1\n P P17 1 0.6857 0.8920 0.2761 1\n P P18 1 0.1080 0.3143 0.7761 1\n P P19 1 0.3143 0.1080 0.7239 1\n P P20 1 0.8870 0.6748 0.4402 1\n P P21 1 0.6748 0.8870 0.0598 1\n P P22 1 0.1130 0.3252 0.5598 1\n P P23 1 0.3252 0.1130 0.9402 1\n P P24 1 0.6351 0.4290 0.7268 1\n P P25 1 0.4290 0.6351 0.7732 1\n P P26 1 0.3649 0.5710 0.2732 1\n P P27 1 0.5710 0.3649 0.2268 1\n P P28 1 0.6421 0.4271 0.9397 1\n P P29 1 0.4271 0.6421 0.5603 1\n P P30 1 0.3579 0.5729 0.0603 1\n P P31 1 0.5729 0.3579 0.4397 1\n O O32 1 0.1517 0.0222 0.1797 1\n O O33 1 0.0222 0.1517 0.3203 1\n O O34 1 0.8483 0.9778 0.8203 1\n O O35 1 0.9778 0.8483 0.6797 1\n O O36 1 0.7674 0.8009 0.8602 1\n O O37 1 0.8009 0.7674 0.6398 1\n O O38 1 0.2326 0.1991 0.1398 1\n O O39 1 0.1991 0.2326 0.3602 1\n O O40 1 0.7785 0.0614 0.5618 1\n O O41 1 0.0614 0.7785 0.9382 1\n O O42 1 0.2215 0.9386 0.4382 1\n O O43 1 0.9386 0.2215 0.0618 1\n O O44 1 0.8657 0.0552 0.5432 1\n O O45 1 0.0552 0.8657 0.9568 1\n O O46 1 0.1343 0.9448 0.4568 1\n O O47 1 0.9448 0.1343 0.0432 1\n O O48 1 0.9030 0.7872 0.6287 1\n O O49 1 0.7872 0.9030 0.8713 1\n O O50 1 0.0970 0.2128 0.3713 1\n O O51 1 0.2128 0.0970 0.1287 1\n O O52 1 0.6860 0.0291 0.2293 1\n O O53 1 0.0291 0.6860 0.2707 1\n O O54 1 0.3140 0.9709 0.7707 1\n O O55 1 0.9709 0.3140 0.7293 1\n O O56 1 0.8251 0.6135 0.1553 1\n O O57 1 0.6135 0.8251 0.3447 1\n O O58 1 0.1749 0.3865 0.8447 1\n O O59 1 0.3865 0.1749 0.6553 1\n O O60 1 0.8545 0.6340 0.3348 1\n O O61 1 0.6340 0.8545 0.1652 1\n O O62 1 0.1455 0.3660 0.6652 1\n O O63 1 0.3660 0.1455 0.8348 1\n O O64 1 0.8234 0.8309 0.1393 1\n O O65 1 0.8309 0.8234 0.3607 1\n O O66 1 0.1766 0.1691 0.8607 1\n O O67 1 0.1691 0.1766 0.6393 1\n O O68 1 0.8113 0.6027 0.5026 1\n O O69 1 0.6027 0.8113 0.9974 1\n O O70 1 0.1887 0.3973 0.4974 1\n O O71 1 0.3973 0.1887 0.0026 1\n O O72 1 0.0248 0.6637 0.5159 1\n O O73 1 0.6637 0.0248 0.9841 1\n O O74 1 0.9752 0.3363 0.4841 1\n O O75 1 0.3363 0.9752 0.0159 1\n O O76 1 0.7060 0.4895 0.6569 1\n O O77 1 0.4895 0.7060 0.8431 1\n O O78 1 0.2940 0.5105 0.3431 1\n O O79 1 0.5105 0.2940 0.1569 1\n O O80 1 0.6287 0.2906 0.7752 1\n O O81 1 0.2906 0.6287 0.7248 1\n O O82 1 0.3713 0.7094 0.2248 1\n O O83 1 0.7094 0.3713 0.2752 1\n O O84 1 0.4903 0.4959 0.6441 1\n O O85 1 0.4959 0.4903 0.8559 1\n O O86 1 0.5097 0.5041 0.3559 1\n O O87 1 0.5041 0.5097 0.1441 1\n O O88 1 0.6410 0.2885 0.0015 1\n O O89 1 0.2885 0.6410 0.4985 1\n O O90 1 0.3590 0.7115 0.9985 1\n O O91 1 0.7115 0.3590 0.5015 1\n O O92 1 0.2851 0.5085 0.9860 1\n O O93 1 0.5085 0.2851 0.5140 1\n O O94 1 0.7149 0.4915 0.0140 1\n O O95 1 0.4915 0.7149 0.4860 1\n O O96 1 0.4637 0.6884 0.6620 1\n O O97 1 0.6884 0.4637 0.8380 1\n O O98 1 0.5363 0.3116 0.3380 1\n O O99 1 0.3116 0.5363 0.1620 1\n", + "output": "data_image0\n_chemical_formula_structural Li16P16O68Cm\n_chemical_formula_sum \"Li16 P16 O68 Cm1\"\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8155 0.4263 0.6187 1.0000\n Li Li2 1.0000 0.4263 0.8155 0.8813 1.0000\n Li Li3 1.0000 0.1845 0.5737 0.3813 1.0000\n Li Li4 1.0000 0.5737 0.1845 0.1187 1.0000\n Li Li5 1.0000 0.1993 0.5521 0.8158 1.0000\n Li Li6 1.0000 0.5521 0.1993 0.6842 1.0000\n Li Li7 1.0000 0.8007 0.4479 0.1842 1.0000\n Li Li8 1.0000 0.4479 0.8007 0.3158 1.0000\n Li Li9 1.0000 0.6730 0.6802 0.9799 1.0000\n Li Li10 1.0000 0.6802 0.6730 0.5201 1.0000\n Li Li11 1.0000 0.3270 0.3198 0.0201 1.0000\n Li Li12 1.0000 0.3198 0.3270 0.4799 1.0000\n Li Li13 1.0000 0.1891 0.6024 0.5816 1.0000\n Li Li14 1.0000 0.6024 0.1891 0.9184 1.0000\n Li Li15 1.0000 0.8109 0.3976 0.4184 1.0000\n Li Li16 1.0000 0.3976 0.8109 0.0816 1.0000\n P P1 1.0000 0.8920 0.6857 0.2239 1.0000\n P P2 1.0000 0.6857 0.8920 0.2761 1.0000\n P P3 1.0000 0.1080 0.3143 0.7761 1.0000\n P P4 1.0000 0.3143 0.1080 0.7239 1.0000\n P P5 1.0000 0.8870 0.6748 0.4402 1.0000\n P P6 1.0000 0.6748 0.8870 0.0598 1.0000\n P P7 1.0000 0.1130 0.3252 0.5598 1.0000\n P P8 1.0000 0.3252 0.1130 0.9402 1.0000\n P P9 1.0000 0.6351 0.4290 0.7268 1.0000\n P P10 1.0000 0.4290 0.6351 0.7732 1.0000\n P P11 1.0000 0.3649 0.5710 0.2732 1.0000\n P P12 1.0000 0.5710 0.3649 0.2268 1.0000\n P P13 1.0000 0.6421 0.4271 0.9397 1.0000\n P P14 1.0000 0.4271 0.6421 0.5603 1.0000\n P P15 1.0000 0.3579 0.5729 0.0603 1.0000\n P P16 1.0000 0.5729 0.3579 0.4397 1.0000\n O O1 1.0000 0.1517 0.0222 0.1797 1.0000\n O O2 1.0000 0.0222 0.1517 0.3203 1.0000\n O O3 1.0000 0.8483 0.9778 0.8203 1.0000\n O O4 1.0000 0.9778 0.8483 0.6797 1.0000\n O O5 1.0000 0.7674 0.8009 0.8602 1.0000\n O O6 1.0000 0.8009 0.7674 0.6398 1.0000\n O O7 1.0000 0.2326 0.1991 0.1398 1.0000\n O O8 1.0000 0.1991 0.2326 0.3602 1.0000\n O O9 1.0000 0.7785 0.0614 0.5618 1.0000\n O O10 1.0000 0.0614 0.7785 0.9382 1.0000\n O O11 1.0000 0.2215 0.9386 0.4382 1.0000\n O O12 1.0000 0.9386 0.2215 0.0618 1.0000\n O O13 1.0000 0.8657 0.0552 0.5432 1.0000\n O O14 1.0000 0.0552 0.8657 0.9568 1.0000\n O O15 1.0000 0.1343 0.9448 0.4568 1.0000\n O O16 1.0000 0.9448 0.1343 0.0432 1.0000\n O O17 1.0000 0.9030 0.7872 0.6287 1.0000\n O O18 1.0000 0.7872 0.9030 0.8713 1.0000\n O O19 1.0000 0.0970 0.2128 0.3713 1.0000\n O O20 1.0000 0.2128 0.0970 0.1287 1.0000\n O O21 1.0000 0.6860 0.0291 0.2293 1.0000\n O O22 1.0000 0.0291 0.6860 0.2707 1.0000\n O O23 1.0000 0.3140 0.9709 0.7707 1.0000\n O O24 1.0000 0.9709 0.3140 0.7293 1.0000\n O O25 1.0000 0.8251 0.6135 0.1553 1.0000\n O O26 1.0000 0.6135 0.8251 0.3447 1.0000\n O O27 1.0000 0.1749 0.3865 0.8447 1.0000\n O O28 1.0000 0.3865 0.1749 0.6553 1.0000\n O O29 1.0000 0.8545 0.6340 0.3348 1.0000\n O O30 1.0000 0.6340 0.8545 0.1652 1.0000\n O O31 1.0000 0.1455 0.3660 0.6652 1.0000\n O O32 1.0000 0.3660 0.1455 0.8348 1.0000\n O O33 1.0000 0.8234 0.8309 0.1393 1.0000\n O O34 1.0000 0.8309 0.8234 0.3607 1.0000\n O O35 1.0000 0.1766 0.1691 0.8607 1.0000\n O O36 1.0000 0.1691 0.1766 0.6393 1.0000\n O O37 1.0000 0.8113 0.6027 0.5026 1.0000\n O O38 1.0000 0.6027 0.8113 0.9974 1.0000\n O O39 1.0000 0.1887 0.3973 0.4974 1.0000\n O O40 1.0000 0.3973 0.1887 0.0026 1.0000\n O O41 1.0000 0.0248 0.6637 0.5159 1.0000\n O O42 1.0000 0.6637 0.0248 0.9841 1.0000\n O O43 1.0000 0.9752 0.3363 0.4841 1.0000\n O O44 1.0000 0.3363 0.9752 0.0159 1.0000\n O O45 1.0000 0.7060 0.4895 0.6569 1.0000\n O O46 1.0000 0.4895 0.7060 0.8431 1.0000\n O O47 1.0000 0.2940 0.5105 0.3431 1.0000\n O O48 1.0000 0.5105 0.2940 0.1569 1.0000\n O O49 1.0000 0.6287 0.2906 0.7752 1.0000\n O O50 1.0000 0.2906 0.6287 0.7248 1.0000\n O O51 1.0000 0.3713 0.7094 0.2248 1.0000\n O O52 1.0000 0.7094 0.3713 0.2752 1.0000\n O O53 1.0000 0.4903 0.4959 0.6441 1.0000\n O O54 1.0000 0.4959 0.4903 0.8559 1.0000\n O O55 1.0000 0.5097 0.5041 0.3559 1.0000\n O O56 1.0000 0.5041 0.5097 0.1441 1.0000\n O O57 1.0000 0.6410 0.2885 0.0015 1.0000\n O O58 1.0000 0.2885 0.6410 0.4985 1.0000\n O O59 1.0000 0.3590 0.7115 0.9985 1.0000\n O O60 1.0000 0.7115 0.3590 0.5015 1.0000\n O O61 1.0000 0.2851 0.5085 0.9860 1.0000\n O O62 1.0000 0.5085 0.2851 0.5140 1.0000\n O O63 1.0000 0.7149 0.4915 0.0140 1.0000\n O O64 1.0000 0.4915 0.7149 0.4860 1.0000\n O O65 1.0000 0.4637 0.6884 0.6620 1.0000\n O O66 1.0000 0.6884 0.4637 0.8380 1.0000\n O O67 1.0000 0.5363 0.3116 0.3380 1.0000\n O O68 1.0000 0.3116 0.5363 0.1620 1.0000\n Cm Cm1 1.0000 0.6497 0.3942 0.2656 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 38 and 42 that are 2.0900 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_H4C(N2O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4C(N2O)2\n_chemical_formula_sum 'H16 C4 N16 O8'\n_cell_volume 393.1921\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0907 0.0317 0.1120 1\n H H1 1 0.7655 0.1120 0.0317 1\n H H2 1 0.1380 0.4845 0.1593 1\n H H3 1 0.2183 0.1593 0.4845 1\n H H4 1 0.7994 0.3147 0.2317 1\n H H5 1 0.6542 0.2317 0.3147 1\n H H6 1 0.0183 0.5958 0.4506 1\n H H7 1 0.9353 0.4506 0.5958 1\n H H8 1 0.6995 0.5674 0.1986 1\n H H9 1 0.5344 0.1986 0.5674 1\n H H10 1 0.0514 0.7156 0.5505 1\n H H11 1 0.6826 0.5505 0.7156 1\n H H12 1 0.9077 0.4846 0.0658 1\n H H13 1 0.5419 0.0658 0.4846 1\n H H14 1 0.1842 0.7081 0.3423 1\n H H15 1 0.7654 0.3423 0.7081 1\n C C16 1 0.0241 0.2415 0.0791 1\n C C17 1 0.6553 0.0791 0.2415 1\n C C18 1 0.1709 0.5947 0.2259 1\n C C19 1 0.0085 0.2259 0.5947 1\n N N20 1 0.9595 0.2005 0.1546 1\n N N21 1 0.6854 0.1546 0.2005 1\n N N22 1 0.0954 0.5646 0.2905 1\n N N23 1 0.0495 0.2905 0.5646 1\n N N24 1 0.8726 0.4392 0.1084 1\n N N25 1 0.5798 0.1084 0.4392 1\n N N26 1 0.1416 0.6702 0.3774 1\n N N27 1 0.8108 0.3774 0.6702 1\n N N28 1 0.2515 0.0610 0.9743 1\n N N29 1 0.7132 0.9743 0.0610 1\n N N30 1 0.2757 0.5368 0.9985 1\n N N31 1 0.1890 0.9985 0.5368 1\n N N32 1 0.3010 0.1168 0.9406 1\n N N33 1 0.6416 0.9406 0.1168 1\n N N34 1 0.3094 0.6084 0.9490 1\n N N35 1 0.1332 0.9490 0.6084 1\n O O36 1 0.1541 0.3279 0.9929 1\n O O37 1 0.5252 0.9929 0.3279 1\n O O38 1 0.2571 0.7248 0.0959 1\n O O39 1 0.9221 0.0959 0.7248 1\n O O40 1 0.5017 0.9505 0.8589 1\n O O41 1 0.6890 0.8589 0.9505 1\n O O42 1 0.3911 0.5610 0.7483 1\n O O43 1 0.2995 0.7483 0.5610 1\n", + "output": "data_image0\n_chemical_formula_structural H16C4N16O8He\n_chemical_formula_sum \"H16 C4 N16 O8 He1\"\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0908 0.0317 0.1120 1.0000\n H H2 1.0000 0.7655 0.1120 0.0317 1.0000\n H H3 1.0000 0.1380 0.4845 0.1593 1.0000\n H H4 1.0000 0.2183 0.1593 0.4845 1.0000\n H H5 1.0000 0.7994 0.3147 0.2317 1.0000\n H H6 1.0000 0.6542 0.2317 0.3147 1.0000\n H H7 1.0000 0.0183 0.5958 0.4506 1.0000\n H H8 1.0000 0.9353 0.4506 0.5958 1.0000\n H H9 1.0000 0.6995 0.5674 0.1986 1.0000\n H H10 1.0000 0.5344 0.1986 0.5674 1.0000\n H H11 1.0000 0.0514 0.7156 0.5505 1.0000\n H H12 1.0000 0.6826 0.5505 0.7156 1.0000\n H H13 1.0000 0.9077 0.4846 0.0658 1.0000\n H H14 1.0000 0.5419 0.0658 0.4846 1.0000\n H H15 1.0000 0.1842 0.7081 0.3423 1.0000\n H H16 1.0000 0.7654 0.3423 0.7081 1.0000\n C C1 1.0000 0.0241 0.2415 0.0791 1.0000\n C C2 1.0000 0.6553 0.0791 0.2415 1.0000\n C C3 1.0000 0.1709 0.5947 0.2259 1.0000\n C C4 1.0000 0.0085 0.2259 0.5947 1.0000\n N N1 1.0000 0.9595 0.2005 0.1546 1.0000\n N N2 1.0000 0.6854 0.1546 0.2005 1.0000\n N N3 1.0000 0.0954 0.5646 0.2905 1.0000\n N N4 1.0000 0.0495 0.2905 0.5646 1.0000\n N N5 1.0000 0.8726 0.4392 0.1084 1.0000\n N N6 1.0000 0.5798 0.1084 0.4392 1.0000\n N N7 1.0000 0.1416 0.6702 0.3774 1.0000\n N N8 1.0000 0.8108 0.3774 0.6702 1.0000\n N N9 1.0000 0.2515 0.0610 0.9743 1.0000\n N N10 1.0000 0.7132 0.9743 0.0610 1.0000\n N N11 1.0000 0.2757 0.5368 0.9985 1.0000\n N N12 1.0000 0.1890 0.9985 0.5368 1.0000\n N N13 1.0000 0.3010 0.1168 0.9406 1.0000\n N N14 1.0000 0.6416 0.9406 0.1168 1.0000\n N N15 1.0000 0.3094 0.6084 0.9490 1.0000\n N N16 1.0000 0.1332 0.9490 0.6084 1.0000\n O O1 1.0000 0.1541 0.3279 0.9929 1.0000\n O O2 1.0000 0.5252 0.9929 0.3279 1.0000\n O O3 1.0000 0.2571 0.7248 0.0959 1.0000\n O O4 1.0000 0.9221 0.0959 0.7248 1.0000\n O O5 1.0000 0.5017 0.9505 0.8589 1.0000\n O O6 1.0000 0.6890 0.8589 0.9505 1.0000\n O O7 1.0000 0.3911 0.5610 0.7483 1.0000\n O O8 1.0000 0.2995 0.7483 0.5610 1.0000\n He He1 1.0000 0.2952 0.6783 0.2812 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 45 and 30 that are 3.0200 Å from 45 in the cif file.", + "input": "# generated using pymatgen\ndata_CrH12N3(OF2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrH12N3(OF2)3\n_chemical_formula_sum 'Cr2 H24 N6 O6 F12'\n_cell_volume 424.0267\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.5000 0.5000 1\n Cr Cr1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.3007 0.8946 0.6403 1\n H H3 1 0.6993 0.1054 0.3597 1\n H H4 1 0.2640 0.1473 0.6302 1\n H H5 1 0.7360 0.8527 0.3698 1\n H H6 1 0.0486 0.0708 0.6475 1\n H H7 1 0.9514 0.9292 0.3525 1\n H H8 1 0.3287 0.9159 0.4242 1\n H H9 1 0.6713 0.0841 0.5758 1\n H H10 1 0.9140 0.7139 0.7952 1\n H H11 1 0.0860 0.2861 0.2048 1\n H H12 1 0.7693 0.6250 0.6983 1\n H H13 1 0.2307 0.3750 0.3017 1\n H H14 1 0.0211 0.6219 0.6320 1\n H H15 1 0.9789 0.3781 0.3680 1\n H H16 1 0.9495 0.3927 0.8734 1\n H H17 1 0.0505 0.6073 0.1266 1\n H H18 1 0.6104 0.2200 0.8638 1\n H H19 1 0.3896 0.7800 0.1362 1\n H H20 1 0.3458 0.2491 0.8727 1\n H H21 1 0.6542 0.7509 0.1273 1\n H H22 1 0.4192 0.4572 0.8626 1\n H H23 1 0.5808 0.5428 0.1374 1\n H H24 1 0.5537 0.1908 0.0803 1\n H H25 1 0.4463 0.8093 0.9197 1\n N N26 1 0.2048 0.0383 0.6036 1\n N N27 1 0.7952 0.9617 0.3964 1\n N N28 1 0.9217 0.6080 0.7239 1\n N N29 1 0.0783 0.3920 0.2761 1\n N N30 1 0.4538 0.3105 0.9018 1\n N N31 1 0.5462 0.6895 0.0982 1\n O O32 1 0.2077 0.0434 0.4558 1\n O O33 1 0.7923 0.9566 0.5442 1\n O O34 1 0.0237 0.4103 0.7782 1\n O O35 1 0.9763 0.5897 0.2218 1\n O O36 1 0.4348 0.3167 0.0499 1\n O O37 1 0.5652 0.6833 0.9501 1\n F F38 1 0.8081 0.3916 0.4961 1\n F F39 1 0.1919 0.6084 0.5039 1\n F F40 1 0.5192 0.7339 0.3810 1\n F F41 1 0.4808 0.2661 0.6190 1\n F F42 1 0.5159 0.3462 0.3349 1\n F F43 1 0.4841 0.6538 0.6651 1\n F F44 1 0.8520 0.0453 0.8307 1\n F F45 1 0.1480 0.9547 0.1693 1\n F F46 1 0.0891 0.7090 0.9797 1\n F F47 1 0.9109 0.2910 0.0203 1\n F F48 1 0.7366 0.9960 0.1122 1\n F F49 1 0.2634 0.0040 0.8878 1\n", + "output": "data_image0\n_chemical_formula_structural Cr2H24N6O6F12Dy\n_chemical_formula_sum \"Cr2 H24 N6 O6 F12 Dy1\"\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.3007 0.8946 0.6403 1.0000\n H H2 1.0000 0.6993 0.1054 0.3597 1.0000\n H H3 1.0000 0.2640 0.1473 0.6302 1.0000\n H H4 1.0000 0.7360 0.8527 0.3698 1.0000\n H H5 1.0000 0.0486 0.0708 0.6475 1.0000\n H H6 1.0000 0.9514 0.9292 0.3525 1.0000\n H H7 1.0000 0.3287 0.9159 0.4242 1.0000\n H H8 1.0000 0.6713 0.0841 0.5758 1.0000\n H H9 1.0000 0.9140 0.7139 0.7952 1.0000\n H H10 1.0000 0.0860 0.2861 0.2048 1.0000\n H H11 1.0000 0.7693 0.6250 0.6983 1.0000\n H H12 1.0000 0.2307 0.3750 0.3017 1.0000\n H H13 1.0000 0.0211 0.6219 0.6320 1.0000\n H H14 1.0000 0.9789 0.3781 0.3680 1.0000\n H H15 1.0000 0.9495 0.3927 0.8734 1.0000\n H H16 1.0000 0.0505 0.6073 0.1266 1.0000\n H H17 1.0000 0.6104 0.2200 0.8638 1.0000\n H H18 1.0000 0.3896 0.7800 0.1362 1.0000\n H H19 1.0000 0.3458 0.2491 0.8727 1.0000\n H H20 1.0000 0.6542 0.7509 0.1273 1.0000\n H H21 1.0000 0.4192 0.4572 0.8626 1.0000\n H H22 1.0000 0.5808 0.5428 0.1374 1.0000\n H H23 1.0000 0.5537 0.1908 0.0803 1.0000\n H H24 1.0000 0.4463 0.8093 0.9197 1.0000\n N N1 1.0000 0.2048 0.0383 0.6036 1.0000\n N N2 1.0000 0.7952 0.9617 0.3964 1.0000\n N N3 1.0000 0.9217 0.6080 0.7239 1.0000\n N N4 1.0000 0.0783 0.3920 0.2761 1.0000\n N N5 1.0000 0.4538 0.3105 0.9018 1.0000\n N N6 1.0000 0.5462 0.6895 0.0982 1.0000\n O O1 1.0000 0.2077 0.0434 0.4558 1.0000\n O O2 1.0000 0.7923 0.9566 0.5442 1.0000\n O O3 1.0000 0.0237 0.4103 0.7782 1.0000\n O O4 1.0000 0.9763 0.5897 0.2218 1.0000\n O O5 1.0000 0.4348 0.3167 0.0499 1.0000\n O O6 1.0000 0.5652 0.6833 0.9501 1.0000\n F F1 1.0000 0.8081 0.3916 0.4961 1.0000\n F F2 1.0000 0.1919 0.6084 0.5039 1.0000\n F F3 1.0000 0.5192 0.7339 0.3810 1.0000\n F F4 1.0000 0.4808 0.2661 0.6190 1.0000\n F F5 1.0000 0.5159 0.3462 0.3349 1.0000\n F F6 1.0000 0.4841 0.6538 0.6651 1.0000\n F F7 1.0000 0.8520 0.0453 0.8307 1.0000\n F F8 1.0000 0.1480 0.9547 0.1693 1.0000\n F F9 1.0000 0.0891 0.7090 0.9797 1.0000\n F F10 1.0000 0.9109 0.2910 0.0203 1.0000\n F F11 1.0000 0.7366 0.9960 0.1122 1.0000\n F F12 1.0000 0.2634 0.0040 0.8878 1.0000\n Dy Dy1 1.0000 0.2612 0.7161 0.4406 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 20 and 30 that are 0.9300 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_CoH10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH10(SeO5)2\n_chemical_formula_sum 'Co2 H20 Se4 O20'\n_cell_volume 537.2190\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0749 0.9251 0.2500 1\n Co Co1 1 0.9251 0.0749 0.7500 1\n H H2 1 0.2809 0.2599 0.0313 1\n H H3 1 0.7401 0.7191 0.4687 1\n H H4 1 0.7191 0.7401 0.9687 1\n H H5 1 0.2599 0.2809 0.5313 1\n H H6 1 0.5920 0.3016 0.4156 1\n H H7 1 0.6984 0.4080 0.0844 1\n H H8 1 0.4080 0.6984 0.5844 1\n H H9 1 0.3016 0.5920 0.9156 1\n H H10 1 0.3369 0.5691 0.3372 1\n H H11 1 0.4309 0.6631 0.1628 1\n H H12 1 0.6631 0.4309 0.6628 1\n H H13 1 0.5691 0.3369 0.8372 1\n H H14 1 0.2927 0.2928 0.2957 1\n H H15 1 0.7072 0.7073 0.2043 1\n H H16 1 0.7073 0.7072 0.7043 1\n H H17 1 0.2928 0.2927 0.7957 1\n H H18 1 0.3117 0.4018 0.5888 1\n H H19 1 0.5982 0.6883 0.9112 1\n H H20 1 0.6883 0.5982 0.4112 1\n H H21 1 0.4018 0.3117 0.0888 1\n Se Se22 1 0.8980 0.7672 0.6230 1\n Se Se23 1 0.2328 0.1020 0.8770 1\n Se Se24 1 0.1020 0.2328 0.3770 1\n Se Se25 1 0.7672 0.8980 0.1230 1\n O O26 1 0.9810 0.8135 0.1585 1\n O O27 1 0.1865 0.0190 0.3415 1\n O O28 1 0.0190 0.1865 0.8415 1\n O O29 1 0.8135 0.9810 0.6585 1\n O O30 1 0.8841 0.8190 0.4519 1\n O O31 1 0.1810 0.1159 0.0481 1\n O O32 1 0.1159 0.1810 0.5481 1\n O O33 1 0.8190 0.8841 0.9519 1\n O O34 1 0.2863 0.6620 0.6612 1\n O O35 1 0.3380 0.7137 0.8388 1\n O O36 1 0.7137 0.3380 0.3388 1\n O O37 1 0.6620 0.2863 0.1612 1\n O O38 1 0.7827 0.2173 0.2500 1\n O O39 1 0.2173 0.7827 0.7500 1\n O O40 1 0.3189 0.6811 0.2500 1\n O O41 1 0.6811 0.3189 0.7500 1\n O O42 1 0.3534 0.3572 0.5061 1\n O O43 1 0.6428 0.6466 0.9939 1\n O O44 1 0.6466 0.6428 0.4939 1\n O O45 1 0.3572 0.3534 0.0061 1\n", + "output": "data_image0\n_chemical_formula_structural Co2H20Se4O20Au\n_chemical_formula_sum \"Co2 H20 Se4 O20 Au1\"\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0749 0.9251 0.2500 1.0000\n Co Co2 1.0000 0.9251 0.0749 0.7500 1.0000\n H H1 1.0000 0.2809 0.2599 0.0313 1.0000\n H H2 1.0000 0.7401 0.7191 0.4687 1.0000\n H H3 1.0000 0.7191 0.7401 0.9687 1.0000\n H H4 1.0000 0.2599 0.2809 0.5313 1.0000\n H H5 1.0000 0.5920 0.3016 0.4156 1.0000\n H H6 1.0000 0.6984 0.4080 0.0844 1.0000\n H H7 1.0000 0.4080 0.6984 0.5844 1.0000\n H H8 1.0000 0.3016 0.5920 0.9156 1.0000\n H H9 1.0000 0.3369 0.5691 0.3372 1.0000\n H H10 1.0000 0.4309 0.6631 0.1628 1.0000\n H H11 1.0000 0.6631 0.4309 0.6628 1.0000\n H H12 1.0000 0.5691 0.3369 0.8372 1.0000\n H H13 1.0000 0.2927 0.2928 0.2957 1.0000\n H H14 1.0000 0.7072 0.7073 0.2043 1.0000\n H H15 1.0000 0.7073 0.7072 0.7043 1.0000\n H H16 1.0000 0.2928 0.2927 0.7957 1.0000\n H H17 1.0000 0.3117 0.4018 0.5888 1.0000\n H H18 1.0000 0.5982 0.6883 0.9112 1.0000\n H H19 1.0000 0.6883 0.5982 0.4112 1.0000\n H H20 1.0000 0.4018 0.3117 0.0888 1.0000\n Se Se1 1.0000 0.8980 0.7672 0.6230 1.0000\n Se Se2 1.0000 0.2328 0.1020 0.8770 1.0000\n Se Se3 1.0000 0.1020 0.2328 0.3770 1.0000\n Se Se4 1.0000 0.7672 0.8980 0.1230 1.0000\n O O1 1.0000 0.9810 0.8135 0.1585 1.0000\n O O2 1.0000 0.1865 0.0190 0.3415 1.0000\n O O3 1.0000 0.0190 0.1865 0.8415 1.0000\n O O4 1.0000 0.8135 0.9810 0.6585 1.0000\n O O5 1.0000 0.8841 0.8190 0.4519 1.0000\n O O6 1.0000 0.1810 0.1159 0.0481 1.0000\n O O7 1.0000 0.1159 0.1810 0.5481 1.0000\n O O8 1.0000 0.8190 0.8841 0.9519 1.0000\n O O9 1.0000 0.2863 0.6620 0.6612 1.0000\n O O10 1.0000 0.3380 0.7137 0.8388 1.0000\n O O11 1.0000 0.7137 0.3380 0.3388 1.0000\n O O12 1.0000 0.6620 0.2863 0.1612 1.0000\n O O13 1.0000 0.7827 0.2173 0.2500 1.0000\n O O14 1.0000 0.2173 0.7827 0.7500 1.0000\n O O15 1.0000 0.3189 0.6811 0.2500 1.0000\n O O16 1.0000 0.6811 0.3189 0.7500 1.0000\n O O17 1.0000 0.3534 0.3572 0.5061 1.0000\n O O18 1.0000 0.6428 0.6466 0.9939 1.0000\n O O19 1.0000 0.6466 0.6428 0.4939 1.0000\n O O20 1.0000 0.3572 0.3534 0.0061 1.0000\n Au Au1 1.0000 0.7478 0.6654 0.4236 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 26 and 30 that are 3.9900 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_H18Se3(NO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H18Se3(NO3)4\n_chemical_formula_sum 'H36 Se6 N8 O24'\n_cell_volume 1022.3189\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9651 0.2968 0.0167 1\n H H1 1 0.0349 0.7032 0.9833 1\n H H2 1 0.2048 0.1564 0.2954 1\n H H3 1 0.7952 0.8436 0.7046 1\n H H4 1 0.4207 0.4099 0.6178 1\n H H5 1 0.5793 0.5901 0.3822 1\n H H6 1 0.1753 0.6967 0.6178 1\n H H7 1 0.8247 0.3033 0.3822 1\n H H8 1 0.4992 0.6194 0.2632 1\n H H9 1 0.5008 0.3806 0.7368 1\n H H10 1 0.1460 0.5134 0.5502 1\n H H11 1 0.8540 0.4866 0.4498 1\n H H12 1 0.3673 0.7014 0.0209 1\n H H13 1 0.6327 0.2987 0.9791 1\n H H14 1 0.5327 0.8085 0.0813 1\n H H15 1 0.4673 0.1915 0.9187 1\n H H16 1 0.2827 0.8891 0.9208 1\n H H17 1 0.7173 0.1109 0.0792 1\n H H18 1 0.5736 0.9009 0.6291 1\n H H19 1 0.4264 0.0991 0.3709 1\n H H20 1 0.8987 0.0233 0.9144 1\n H H21 1 0.1013 0.9767 0.0856 1\n H H22 1 0.0408 0.1903 0.4984 1\n H H23 1 0.9592 0.8097 0.5016 1\n H H24 1 0.8995 0.7878 0.8059 1\n H H25 1 0.1005 0.2122 0.1941 1\n H H26 1 0.4384 0.1072 0.5906 1\n H H27 1 0.5616 0.8928 0.4094 1\n H H28 1 0.3240 0.4217 0.0705 1\n H H29 1 0.6760 0.5783 0.9295 1\n H H30 1 0.4407 0.9158 0.8738 1\n H H31 1 0.5593 0.0842 0.1262 1\n H H32 1 0.3046 0.5840 0.6655 1\n H H33 1 0.6954 0.4160 0.3345 1\n H H34 1 0.1728 0.6018 0.7821 1\n H H35 1 0.8272 0.3982 0.2179 1\n Se Se36 1 0.2221 0.5089 0.1311 1\n Se Se37 1 0.7779 0.4911 0.8689 1\n Se Se38 1 0.4201 0.8817 0.3792 1\n Se Se39 1 0.5799 0.1183 0.6208 1\n Se Se40 1 0.1538 0.1949 0.9051 1\n Se Se41 1 0.8462 0.8051 0.0949 1\n N N42 1 0.2609 0.3740 0.5165 1\n N N43 1 0.7391 0.6260 0.4835 1\n N N44 1 0.0662 0.8380 0.4599 1\n N N45 1 0.9338 0.1620 0.5401 1\n N N46 1 0.8925 0.0861 0.6563 1\n N N47 1 0.1075 0.9139 0.3437 1\n N N48 1 0.1979 0.6004 0.6857 1\n N N49 1 0.8021 0.3996 0.3143 1\n O O50 1 0.3562 0.6176 0.1139 1\n O O51 1 0.6438 0.3824 0.8861 1\n O O52 1 0.1521 0.4698 0.4851 1\n O O53 1 0.8479 0.5302 0.5149 1\n O O54 1 0.1450 0.5942 0.9937 1\n O O55 1 0.8550 0.4058 0.0063 1\n O O56 1 0.1360 0.2296 0.2621 1\n O O57 1 0.8640 0.7704 0.7379 1\n O O58 1 0.7232 0.6945 0.5483 1\n O O59 1 0.2768 0.3055 0.4517 1\n O O60 1 0.4643 0.9305 0.2083 1\n O O61 1 0.5357 0.0695 0.7917 1\n O O62 1 0.3500 0.0342 0.4107 1\n O O63 1 0.6500 0.9658 0.5893 1\n O O64 1 0.6280 0.1516 0.1111 1\n O O65 1 0.3720 0.8484 0.8889 1\n O O66 1 0.4860 0.4477 0.6461 1\n O O67 1 0.5140 0.5523 0.3539 1\n O O68 1 0.1763 0.0112 0.0011 1\n O O69 1 0.8237 0.9888 0.9989 1\n O O70 1 0.0542 0.2133 0.7972 1\n O O71 1 0.9458 0.7867 0.2028 1\n O O72 1 0.0367 0.2145 0.0501 1\n O O73 1 0.9633 0.7855 0.9499 1\n", + "output": "data_image0\n_chemical_formula_structural H36Se6N8O24Si\n_chemical_formula_sum \"H36 Se6 N8 O24 Si1\"\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9651 0.2968 0.0167 1.0000\n H H2 1.0000 0.0349 0.7032 0.9833 1.0000\n H H3 1.0000 0.2048 0.1564 0.2954 1.0000\n H H4 1.0000 0.7952 0.8436 0.7046 1.0000\n H H5 1.0000 0.4207 0.4099 0.6178 1.0000\n H H6 1.0000 0.5793 0.5901 0.3822 1.0000\n H H7 1.0000 0.1753 0.6967 0.6178 1.0000\n H H8 1.0000 0.8247 0.3033 0.3822 1.0000\n H H9 1.0000 0.4992 0.6194 0.2632 1.0000\n H H10 1.0000 0.5008 0.3806 0.7368 1.0000\n H H11 1.0000 0.1460 0.5134 0.5502 1.0000\n H H12 1.0000 0.8540 0.4866 0.4498 1.0000\n H H13 1.0000 0.3673 0.7014 0.0209 1.0000\n H H14 1.0000 0.6327 0.2986 0.9791 1.0000\n H H15 1.0000 0.5327 0.8085 0.0813 1.0000\n H H16 1.0000 0.4673 0.1915 0.9187 1.0000\n H H17 1.0000 0.2827 0.8891 0.9208 1.0000\n H H18 1.0000 0.7173 0.1109 0.0792 1.0000\n H H19 1.0000 0.5736 0.9009 0.6291 1.0000\n H H20 1.0000 0.4264 0.0991 0.3709 1.0000\n H H21 1.0000 0.8987 0.0233 0.9144 1.0000\n H H22 1.0000 0.1013 0.9767 0.0856 1.0000\n H H23 1.0000 0.0408 0.1903 0.4984 1.0000\n H H24 1.0000 0.9592 0.8097 0.5016 1.0000\n H H25 1.0000 0.8995 0.7878 0.8059 1.0000\n H H26 1.0000 0.1005 0.2122 0.1941 1.0000\n H H27 1.0000 0.4384 0.1072 0.5906 1.0000\n H H28 1.0000 0.5616 0.8928 0.4094 1.0000\n H H29 1.0000 0.3240 0.4217 0.0705 1.0000\n H H30 1.0000 0.6760 0.5783 0.9295 1.0000\n H H31 1.0000 0.4407 0.9158 0.8738 1.0000\n H H32 1.0000 0.5593 0.0842 0.1262 1.0000\n H H33 1.0000 0.3046 0.5840 0.6655 1.0000\n H H34 1.0000 0.6954 0.4160 0.3345 1.0000\n H H35 1.0000 0.1728 0.6018 0.7821 1.0000\n H H36 1.0000 0.8272 0.3982 0.2179 1.0000\n Se Se1 1.0000 0.2221 0.5089 0.1311 1.0000\n Se Se2 1.0000 0.7779 0.4911 0.8689 1.0000\n Se Se3 1.0000 0.4201 0.8817 0.3792 1.0000\n Se Se4 1.0000 0.5799 0.1183 0.6208 1.0000\n Se Se5 1.0000 0.1538 0.1949 0.9051 1.0000\n Se Se6 1.0000 0.8462 0.8051 0.0949 1.0000\n N N1 1.0000 0.2609 0.3740 0.5165 1.0000\n N N2 1.0000 0.7391 0.6260 0.4835 1.0000\n N N3 1.0000 0.0662 0.8380 0.4599 1.0000\n N N4 1.0000 0.9338 0.1620 0.5401 1.0000\n N N5 1.0000 0.8925 0.0861 0.6563 1.0000\n N N6 1.0000 0.1075 0.9139 0.3437 1.0000\n N N7 1.0000 0.1979 0.6004 0.6857 1.0000\n N N8 1.0000 0.8021 0.3996 0.3143 1.0000\n O O1 1.0000 0.3562 0.6176 0.1139 1.0000\n O O2 1.0000 0.6438 0.3824 0.8861 1.0000\n O O3 1.0000 0.1521 0.4698 0.4851 1.0000\n O O4 1.0000 0.8479 0.5302 0.5149 1.0000\n O O5 1.0000 0.1450 0.5942 0.9937 1.0000\n O O6 1.0000 0.8550 0.4058 0.0063 1.0000\n O O7 1.0000 0.1360 0.2296 0.2621 1.0000\n O O8 1.0000 0.8640 0.7704 0.7379 1.0000\n O O9 1.0000 0.7232 0.6945 0.5483 1.0000\n O O10 1.0000 0.2768 0.3055 0.4517 1.0000\n O O11 1.0000 0.4643 0.9305 0.2083 1.0000\n O O12 1.0000 0.5357 0.0695 0.7917 1.0000\n O O13 1.0000 0.3500 0.0342 0.4107 1.0000\n O O14 1.0000 0.6500 0.9658 0.5893 1.0000\n O O15 1.0000 0.6280 0.1516 0.1111 1.0000\n O O16 1.0000 0.3720 0.8484 0.8889 1.0000\n O O17 1.0000 0.4860 0.4477 0.6461 1.0000\n O O18 1.0000 0.5140 0.5523 0.3539 1.0000\n O O19 1.0000 0.1763 0.0112 0.0011 1.0000\n O O20 1.0000 0.8237 0.9888 0.9989 1.0000\n O O21 1.0000 0.0542 0.2133 0.7972 1.0000\n O O22 1.0000 0.9458 0.7867 0.2028 1.0000\n O O23 1.0000 0.0367 0.2145 0.0501 1.0000\n O O24 1.0000 0.9633 0.7855 0.9499 1.0000\n Si Si1 1.0000 0.4393 0.4132 0.6978 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 14 and 29 that are 4.3600 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_MgSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg8 Si8 O24'\n_cell_volume 499.1011\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3586 0.3353 0.8936 1\n Mg Mg1 1 0.5881 0.8816 0.3334 1\n Mg Mg2 1 0.1414 0.8353 0.1064 1\n Mg Mg3 1 0.6414 0.6647 0.1064 1\n Mg Mg4 1 0.4119 0.1184 0.6666 1\n Mg Mg5 1 0.0881 0.6184 0.3334 1\n Mg Mg6 1 0.9119 0.3816 0.6666 1\n Mg Mg7 1 0.8586 0.1647 0.8936 1\n Si Si8 1 0.2959 0.4066 0.3736 1\n Si Si9 1 0.6641 0.8618 0.8968 1\n Si Si10 1 0.3359 0.1382 0.1032 1\n Si Si11 1 0.2041 0.9066 0.6264 1\n Si Si12 1 0.7041 0.5934 0.6264 1\n Si Si13 1 0.7959 0.0934 0.3736 1\n Si Si14 1 0.1641 0.6382 0.8968 1\n Si Si15 1 0.8359 0.3618 0.1032 1\n O O16 1 0.2554 0.5096 0.3816 1\n O O17 1 0.4719 0.6166 0.8114 1\n O O18 1 0.8162 0.1450 0.5947 1\n O O19 1 0.5281 0.3834 0.1886 1\n O O20 1 0.9719 0.8834 0.8114 1\n O O21 1 0.0055 0.3489 0.3160 1\n O O22 1 0.4551 0.9127 0.0494 1\n O O23 1 0.0281 0.1166 0.1886 1\n O O24 1 0.9945 0.6511 0.6840 1\n O O25 1 0.2661 0.7094 0.0800 1\n O O26 1 0.7554 0.9904 0.3816 1\n O O27 1 0.4945 0.8489 0.6840 1\n O O28 1 0.7446 0.4904 0.6184 1\n O O29 1 0.9551 0.5873 0.0494 1\n O O30 1 0.6838 0.6450 0.4053 1\n O O31 1 0.5055 0.1511 0.3160 1\n O O32 1 0.3162 0.3550 0.5947 1\n O O33 1 0.2339 0.2094 0.9200 1\n O O34 1 0.5449 0.0873 0.9506 1\n O O35 1 0.2446 0.0096 0.6184 1\n O O36 1 0.7339 0.2906 0.9200 1\n O O37 1 0.1838 0.8550 0.4053 1\n O O38 1 0.0449 0.4127 0.9506 1\n O O39 1 0.7661 0.7906 0.0800 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si8O24Mo\n_chemical_formula_sum \"Mg8 Si8 O24 Mo1\"\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3586 0.3353 0.8936 1.0000\n Mg Mg2 1.0000 0.5881 0.8816 0.3334 1.0000\n Mg Mg3 1.0000 0.1414 0.8353 0.1064 1.0000\n Mg Mg4 1.0000 0.6414 0.6647 0.1064 1.0000\n Mg Mg5 1.0000 0.4119 0.1184 0.6666 1.0000\n Mg Mg6 1.0000 0.0881 0.6184 0.3334 1.0000\n Mg Mg7 1.0000 0.9119 0.3816 0.6666 1.0000\n Mg Mg8 1.0000 0.8586 0.1647 0.8936 1.0000\n Si Si1 1.0000 0.2959 0.4066 0.3736 1.0000\n Si Si2 1.0000 0.6641 0.8618 0.8968 1.0000\n Si Si3 1.0000 0.3359 0.1382 0.1032 1.0000\n Si Si4 1.0000 0.2041 0.9066 0.6264 1.0000\n Si Si5 1.0000 0.7041 0.5934 0.6264 1.0000\n Si Si6 1.0000 0.7959 0.0934 0.3736 1.0000\n Si Si7 1.0000 0.1641 0.6382 0.8968 1.0000\n Si Si8 1.0000 0.8359 0.3618 0.1032 1.0000\n O O1 1.0000 0.2554 0.5096 0.3816 1.0000\n O O2 1.0000 0.4719 0.6166 0.8114 1.0000\n O O3 1.0000 0.8162 0.1450 0.5947 1.0000\n O O4 1.0000 0.5281 0.3834 0.1886 1.0000\n O O5 1.0000 0.9719 0.8834 0.8114 1.0000\n O O6 1.0000 0.0055 0.3489 0.3160 1.0000\n O O7 1.0000 0.4551 0.9127 0.0494 1.0000\n O O8 1.0000 0.0281 0.1166 0.1886 1.0000\n O O9 1.0000 0.9945 0.6511 0.6840 1.0000\n O O10 1.0000 0.2661 0.7094 0.0800 1.0000\n O O11 1.0000 0.7554 0.9904 0.3816 1.0000\n O O12 1.0000 0.4945 0.8489 0.6840 1.0000\n O O13 1.0000 0.7446 0.4904 0.6184 1.0000\n O O14 1.0000 0.9551 0.5873 0.0494 1.0000\n O O15 1.0000 0.6838 0.6450 0.4053 1.0000\n O O16 1.0000 0.5055 0.1511 0.3160 1.0000\n O O17 1.0000 0.3162 0.3550 0.5947 1.0000\n O O18 1.0000 0.2339 0.2094 0.9200 1.0000\n O O19 1.0000 0.5449 0.0873 0.9506 1.0000\n O O20 1.0000 0.2446 0.0096 0.6184 1.0000\n O O21 1.0000 0.7339 0.2906 0.9200 1.0000\n O O22 1.0000 0.1838 0.8550 0.4053 1.0000\n O O23 1.0000 0.0449 0.4127 0.9506 1.0000\n O O24 1.0000 0.7661 0.7906 0.0800 1.0000\n Mo Mo1 1.0000 0.6805 0.6049 0.3435 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 5 and 3 that are 1.6100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Co2Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Mo3\n_chemical_formula_sum 'Co4 Mo6'\n_cell_volume 138.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7500 0.1240 0.9089 1\n Co Co1 1 0.2500 0.8760 0.0911 1\n Co Co2 1 0.2500 0.6716 0.4819 1\n Co Co3 1 0.7500 0.3284 0.5181 1\n Mo Mo4 1 0.7500 0.7243 0.7214 1\n Mo Mo5 1 0.2500 0.2757 0.2786 1\n Mo Mo6 1 0.2500 0.0658 0.6723 1\n Mo Mo7 1 0.7500 0.9342 0.3277 1\n Mo Mo8 1 0.7500 0.5766 0.1120 1\n Mo Mo9 1 0.2500 0.4234 0.8880 1\n", + "output": "data_image0\n_chemical_formula_structural Co4Mo6Lu\n_chemical_formula_sum \"Co4 Mo6 Lu1\"\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7500 0.1240 0.9089 1.0000\n Co Co2 1.0000 0.2500 0.8760 0.0911 1.0000\n Co Co3 1.0000 0.2500 0.6716 0.4819 1.0000\n Co Co4 1.0000 0.7500 0.3284 0.5181 1.0000\n Mo Mo1 1.0000 0.7500 0.7243 0.7214 1.0000\n Mo Mo2 1.0000 0.2500 0.2757 0.2786 1.0000\n Mo Mo3 1.0000 0.2500 0.0658 0.6723 1.0000\n Mo Mo4 1.0000 0.7500 0.9342 0.3277 1.0000\n Mo Mo5 1.0000 0.7500 0.5766 0.1120 1.0000\n Mo Mo6 1.0000 0.2500 0.4234 0.8880 1.0000\n Lu Lu1 1.0000 0.5392 0.3062 0.4171 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 10 and 8 that are 6.9400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_AgBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiTe2\n_chemical_formula_sum 'Ag3 Bi3 Te6'\n_cell_volume 358.8037\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0000 0.0000 0.0000 1\n Ag Ag1 1 0.6667 0.3333 0.3306 1\n Ag Ag2 1 0.3333 0.6667 0.6694 1\n Bi Bi3 1 0.0000 0.0000 0.5000 1\n Bi Bi4 1 0.6667 0.3333 0.8352 1\n Bi Bi5 1 0.3333 0.6667 0.1648 1\n Te Te6 1 0.0000 0.0000 0.7458 1\n Te Te7 1 0.0000 0.0000 0.2542 1\n Te Te8 1 0.6667 0.3333 0.0756 1\n Te Te9 1 0.3333 0.6667 0.9244 1\n Te Te10 1 0.6667 0.3333 0.5903 1\n Te Te11 1 0.3333 0.6667 0.4097 1\n", + "output": "data_image0\n_chemical_formula_structural Ag3Bi3Te6Bi\n_chemical_formula_sum \"Ag3 Bi4 Te6\"\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag2 1.0000 0.6667 0.3333 0.3306 1.0000\n Ag Ag3 1.0000 0.3333 0.6667 0.6694 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.6667 0.3333 0.8352 1.0000\n Bi Bi3 1.0000 0.3333 0.6667 0.1648 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.7458 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.2542 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.0756 1.0000\n Te Te4 1.0000 0.3333 0.6667 0.9244 1.0000\n Te Te5 1.0000 0.6667 0.3333 0.5903 1.0000\n Te Te6 1.0000 0.3333 0.6667 0.4097 1.0000\n Bi Bi4 1.0000 0.6667 0.3333 0.2590 1.0000\n" + }, + { + "action_prompt": "Insert Cr between atoms at indices 29 and 6 that are 3.1400 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_AlC7IN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlC7IN\n_chemical_formula_sum 'Al4 C28 I4 N4'\n_cell_volume 786.1655\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0891 0.1050 0.2858 1\n Al Al1 1 0.9109 0.1967 0.0158 1\n Al Al2 1 0.1809 0.6967 0.7859 1\n Al Al3 1 0.8191 0.6050 0.5158 1\n C C4 1 0.1573 0.8999 0.2103 1\n C C5 1 0.8427 0.0530 0.7426 1\n C C6 1 0.3104 0.5530 0.7103 1\n C C7 1 0.6896 0.3999 0.2426 1\n C C8 1 0.1849 0.2312 0.2603 1\n C C9 1 0.8151 0.0753 0.0463 1\n C C10 1 0.0291 0.5753 0.7603 1\n C C11 1 0.9709 0.7312 0.5463 1\n C C12 1 0.1893 0.0101 0.4043 1\n C C13 1 0.8107 0.2150 0.8209 1\n C C14 1 0.3942 0.7150 0.9043 1\n C C15 1 0.6058 0.5101 0.3209 1\n C C16 1 0.7868 0.0717 0.3733 1\n C C17 1 0.2132 0.5865 0.2849 1\n C C18 1 0.3016 0.0865 0.8733 1\n C C19 1 0.6984 0.5717 0.7849 1\n C C20 1 0.7953 0.1087 0.6415 1\n C C21 1 0.2047 0.8462 0.3134 1\n C C22 1 0.5328 0.3462 0.1415 1\n C C23 1 0.4672 0.6087 0.8134 1\n C C24 1 0.7645 0.0775 0.4852 1\n C C25 1 0.2355 0.7207 0.3130 1\n C C26 1 0.4076 0.2207 0.9852 1\n C C27 1 0.5924 0.5775 0.8130 1\n C C28 1 0.8741 0.0904 0.2041 1\n C C29 1 0.1259 0.3301 0.2163 1\n C C30 1 0.1137 0.8300 0.7041 1\n C C31 1 0.8863 0.5904 0.7163 1\n I I32 1 0.4094 0.2314 0.3521 1\n I I33 1 0.5906 0.9426 0.8219 1\n I I34 1 0.1207 0.4426 0.8521 1\n I I35 1 0.8793 0.7314 0.3219 1\n N N36 1 0.7935 0.0602 0.2538 1\n N N37 1 0.2065 0.4602 0.2666 1\n N N38 1 0.1936 0.9602 0.7538 1\n N N39 1 0.8064 0.5602 0.7666 1\n", + "output": "data_image0\n_chemical_formula_structural Al4C28I4N4Cr\n_chemical_formula_sum \"Al4 C28 I4 N4 Cr1\"\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.0891 0.1050 0.2858 1.0000\n Al Al2 1.0000 0.9109 0.1967 0.0158 1.0000\n Al Al3 1.0000 0.1809 0.6967 0.7858 1.0000\n Al Al4 1.0000 0.8191 0.6050 0.5158 1.0000\n C C1 1.0000 0.1572 0.8999 0.2103 1.0000\n C C2 1.0000 0.8427 0.0530 0.7426 1.0000\n C C3 1.0000 0.3104 0.5530 0.7103 1.0000\n C C4 1.0000 0.6896 0.3999 0.2426 1.0000\n C C5 1.0000 0.1849 0.2312 0.2603 1.0000\n C C6 1.0000 0.8151 0.0753 0.0463 1.0000\n C C7 1.0000 0.0291 0.5753 0.7603 1.0000\n C C8 1.0000 0.9709 0.7312 0.5463 1.0000\n C C9 1.0000 0.1893 0.0101 0.4043 1.0000\n C C10 1.0000 0.8107 0.2150 0.8209 1.0000\n C C11 1.0000 0.3942 0.7150 0.9043 1.0000\n C C12 1.0000 0.6058 0.5101 0.3209 1.0000\n C C13 1.0000 0.7868 0.0717 0.3733 1.0000\n C C14 1.0000 0.2132 0.5865 0.2849 1.0000\n C C15 1.0000 0.3016 0.0865 0.8733 1.0000\n C C16 1.0000 0.6984 0.5717 0.7849 1.0000\n C C17 1.0000 0.7953 0.1087 0.6415 1.0000\n C C18 1.0000 0.2047 0.8462 0.3134 1.0000\n C C19 1.0000 0.5328 0.3462 0.1415 1.0000\n C C20 1.0000 0.4672 0.6087 0.8134 1.0000\n C C21 1.0000 0.7645 0.0775 0.4852 1.0000\n C C22 1.0000 0.2355 0.7207 0.3130 1.0000\n C C23 1.0000 0.4076 0.2207 0.9852 1.0000\n C C24 1.0000 0.5924 0.5775 0.8130 1.0000\n C C25 1.0000 0.8741 0.0904 0.2041 1.0000\n C C26 1.0000 0.1259 0.3300 0.2163 1.0000\n C C27 1.0000 0.1137 0.8300 0.7041 1.0000\n C C28 1.0000 0.8863 0.5904 0.7163 1.0000\n I I1 1.0000 0.4094 0.2314 0.3521 1.0000\n I I2 1.0000 0.5906 0.9426 0.8219 1.0000\n I I3 1.0000 0.1207 0.4426 0.8521 1.0000\n I I4 1.0000 0.8793 0.7314 0.3219 1.0000\n N N1 1.0000 0.7935 0.0602 0.2538 1.0000\n N N2 1.0000 0.2065 0.4602 0.2666 1.0000\n N N3 1.0000 0.1936 0.9602 0.7538 1.0000\n N N4 1.0000 0.8064 0.5602 0.7666 1.0000\n Cr Cr1 1.0000 0.2887 0.5268 0.6521 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 12 and 6 that are 5.4000 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg16Al12Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16Al12Pt\n_chemical_formula_sum 'Mg16 Al12 Pt1'\n_cell_volume 571.3425\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9948 0.9948 0.0067 1\n Mg Mg1 1 0.6943 0.6943 0.7027 1\n Mg Mg2 1 0.0101 0.0101 0.6485 1\n Mg Mg3 1 0.6152 0.6152 0.3309 1\n Mg Mg4 1 0.3340 0.5829 0.0148 1\n Mg Mg5 1 0.4079 0.7139 0.5970 1\n Mg Mg6 1 0.9989 0.3174 0.3995 1\n Mg Mg7 1 0.0036 0.3542 0.0036 1\n Mg Mg8 1 0.2975 0.6773 0.3099 1\n Mg Mg9 1 0.6032 0.0068 0.6767 1\n Mg Mg10 1 0.0068 0.6032 0.6767 1\n Mg Mg11 1 0.6773 0.2975 0.3099 1\n Mg Mg12 1 0.3542 0.0036 0.0036 1\n Mg Mg13 1 0.3174 0.9989 0.3995 1\n Mg Mg14 1 0.7139 0.4079 0.5970 1\n Mg Mg15 1 0.5829 0.3340 0.0148 1\n Al Al16 1 0.1837 0.1837 0.1911 1\n Al Al17 1 0.3635 0.3635 0.8267 1\n Al Al18 1 0.6516 0.8351 0.9798 1\n Al Al19 1 0.1842 0.3697 0.6325 1\n Al Al20 1 0.8153 0.0013 0.3614 1\n Al Al21 1 0.6353 0.0058 0.1788 1\n Al Al22 1 0.8201 0.1981 0.8140 1\n Al Al23 1 0.1981 0.8201 0.8140 1\n Al Al24 1 0.0058 0.6353 0.1788 1\n Al Al25 1 0.0013 0.8153 0.3614 1\n Al Al26 1 0.3697 0.1842 0.6325 1\n Al Al27 1 0.8351 0.6516 0.9798 1\n Pt Pt28 1 0.3216 0.3216 0.3573 1\n", + "output": "data_image0\n_chemical_formula_structural Mg16Al12PtAs\n_chemical_formula_sum \"Mg16 Al12 Pt1 As1\"\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9948 0.9948 0.0067 1.0000\n Mg Mg2 1.0000 0.6943 0.6943 0.7027 1.0000\n Mg Mg3 1.0000 0.0101 0.0101 0.6485 1.0000\n Mg Mg4 1.0000 0.6152 0.6152 0.3309 1.0000\n Mg Mg5 1.0000 0.3340 0.5829 0.0148 1.0000\n Mg Mg6 1.0000 0.4079 0.7139 0.5970 1.0000\n Mg Mg7 1.0000 0.9989 0.3173 0.3995 1.0000\n Mg Mg8 1.0000 0.0036 0.3542 0.0036 1.0000\n Mg Mg9 1.0000 0.2975 0.6773 0.3099 1.0000\n Mg Mg10 1.0000 0.6032 0.0068 0.6767 1.0000\n Mg Mg11 1.0000 0.0068 0.6032 0.6767 1.0000\n Mg Mg12 1.0000 0.6773 0.2975 0.3099 1.0000\n Mg Mg13 1.0000 0.3542 0.0036 0.0036 1.0000\n Mg Mg14 1.0000 0.3174 0.9989 0.3995 1.0000\n Mg Mg15 1.0000 0.7139 0.4079 0.5970 1.0000\n Mg Mg16 1.0000 0.5829 0.3340 0.0148 1.0000\n Al Al1 1.0000 0.1837 0.1837 0.1911 1.0000\n Al Al2 1.0000 0.3635 0.3635 0.8267 1.0000\n Al Al3 1.0000 0.6516 0.8351 0.9798 1.0000\n Al Al4 1.0000 0.1842 0.3697 0.6325 1.0000\n Al Al5 1.0000 0.8153 0.0013 0.3614 1.0000\n Al Al6 1.0000 0.6353 0.0058 0.1788 1.0000\n Al Al7 1.0000 0.8201 0.1981 0.8140 1.0000\n Al Al8 1.0000 0.1981 0.8201 0.8140 1.0000\n Al Al9 1.0000 0.0058 0.6353 0.1788 1.0000\n Al Al10 1.0000 0.0013 0.8153 0.3614 1.0000\n Al Al11 1.0000 0.3697 0.1842 0.6325 1.0000\n Al Al12 1.0000 0.8351 0.6516 0.9798 1.0000\n Pt Pt1 1.0000 0.3216 0.3216 0.3573 1.0000\n As As1 1.0000 0.7898 0.2156 0.2711 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 13 and 6 that are 0.5100 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg16MnAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16MnAl12\n_chemical_formula_sum 'Mg16 Mn1 Al12'\n_cell_volume 572.6682\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2861 0.6002 0.6002 1\n Mg Mg1 1 0.3310 0.3310 0.3310 1\n Mg Mg2 1 0.7139 0.3141 0.3141 1\n Mg Mg3 1 0.6690 0.0000 0.0000 1\n Mg Mg4 1 0.0000 0.6859 0.3998 1\n Mg Mg5 1 0.3998 0.0000 0.6859 1\n Mg Mg6 1 0.6002 0.6002 0.2861 1\n Mg Mg7 1 0.0000 0.0000 0.6690 1\n Mg Mg8 1 0.6859 0.3998 0.0000 1\n Mg Mg9 1 0.3141 0.7139 0.3141 1\n Mg Mg10 1 0.3141 0.3141 0.7139 1\n Mg Mg11 1 0.6859 0.0000 0.3998 1\n Mg Mg12 1 0.0000 0.6690 0.0000 1\n Mg Mg13 1 0.6002 0.2861 0.6002 1\n Mg Mg14 1 0.3998 0.6859 0.0000 1\n Mg Mg15 1 0.0000 0.3998 0.6859 1\n Mn Mn16 1 0.0000 0.0000 0.0000 1\n Al Al17 1 0.1783 0.8163 0.8163 1\n Al Al18 1 0.8217 0.6381 0.6381 1\n Al Al19 1 0.0000 0.3619 0.1837 1\n Al Al20 1 0.3619 0.1837 0.0000 1\n Al Al21 1 0.6381 0.8217 0.6381 1\n Al Al22 1 0.8163 0.1783 0.8163 1\n Al Al23 1 0.1837 0.3619 0.0000 1\n Al Al24 1 0.8163 0.8163 0.1783 1\n Al Al25 1 0.1837 0.0000 0.3619 1\n Al Al26 1 0.3619 0.0000 0.1837 1\n Al Al27 1 0.6381 0.6381 0.8217 1\n Al Al28 1 0.0000 0.1837 0.3619 1\n", + "output": "data_image0\n_chemical_formula_structural Mg16MnAl12Y\n_chemical_formula_sum \"Mg16 Mn1 Al12 Y1\"\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2861 0.6002 0.6002 1.0000\n Mg Mg2 1.0000 0.3310 0.3310 0.3310 1.0000\n Mg Mg3 1.0000 0.7139 0.3141 0.3141 1.0000\n Mg Mg4 1.0000 0.6690 0.0000 0.0000 1.0000\n Mg Mg5 1.0000 0.0000 0.6859 0.3998 1.0000\n Mg Mg6 1.0000 0.3998 0.0000 0.6859 1.0000\n Mg Mg7 1.0000 0.6002 0.6002 0.2861 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.6690 1.0000\n Mg Mg9 1.0000 0.6859 0.3998 0.0000 1.0000\n Mg Mg10 1.0000 0.3141 0.7139 0.3141 1.0000\n Mg Mg11 1.0000 0.3141 0.3141 0.7139 1.0000\n Mg Mg12 1.0000 0.6859 0.0000 0.3998 1.0000\n Mg Mg13 1.0000 0.0000 0.6690 0.0000 1.0000\n Mg Mg14 1.0000 0.6002 0.2861 0.6002 1.0000\n Mg Mg15 1.0000 0.3998 0.6859 0.0000 1.0000\n Mg Mg16 1.0000 0.0000 0.3998 0.6859 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.1783 0.8163 0.8163 1.0000\n Al Al2 1.0000 0.8217 0.6381 0.6381 1.0000\n Al Al3 1.0000 0.0000 0.3619 0.1837 1.0000\n Al Al4 1.0000 0.3619 0.1837 0.0000 1.0000\n Al Al5 1.0000 0.6381 0.8217 0.6381 1.0000\n Al Al6 1.0000 0.8163 0.1783 0.8163 1.0000\n Al Al7 1.0000 0.1837 0.3619 0.0000 1.0000\n Al Al8 1.0000 0.8163 0.8163 0.1783 1.0000\n Al Al9 1.0000 0.1837 0.0000 0.3619 1.0000\n Al Al10 1.0000 0.3619 0.0000 0.1837 1.0000\n Al Al11 1.0000 0.6381 0.6381 0.8217 1.0000\n Al Al12 1.0000 0.0000 0.1837 0.3619 1.0000\n Y Y1 1.0000 0.6002 0.3208 0.5654 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 16 and 10 that are 0.6800 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg16TaAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16TaAl12\n_chemical_formula_sum 'Mg16 Ta1 Al12'\n_cell_volume 571.1901\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0009 0.0009 0.0009 1\n Mg Mg1 1 0.0003 0.0003 0.6549 1\n Mg Mg2 1 0.5967 0.5967 0.2842 1\n Mg Mg3 1 0.3181 0.3181 0.7167 1\n Mg Mg4 1 0.6856 0.3977 0.0005 1\n Mg Mg5 1 0.5967 0.2842 0.5967 1\n Mg Mg6 1 0.0005 0.6856 0.3977 1\n Mg Mg7 1 0.0003 0.6549 0.0003 1\n Mg Mg8 1 0.3977 0.0005 0.6856 1\n Mg Mg9 1 0.7167 0.3181 0.3181 1\n Mg Mg10 1 0.3181 0.7167 0.3181 1\n Mg Mg11 1 0.0005 0.3977 0.6856 1\n Mg Mg12 1 0.6549 0.0003 0.0003 1\n Mg Mg13 1 0.6856 0.0005 0.3977 1\n Mg Mg14 1 0.2842 0.5967 0.5967 1\n Mg Mg15 1 0.3977 0.6856 0.0005 1\n Ta Ta16 1 0.3323 0.3323 0.3323 1\n Al Al17 1 0.8138 0.8138 0.1814 1\n Al Al18 1 0.6298 0.6298 0.8147 1\n Al Al19 1 0.3676 0.1892 0.0082 1\n Al Al20 1 0.1892 0.0082 0.3676 1\n Al Al21 1 0.8147 0.6298 0.6298 1\n Al Al22 1 0.3676 0.0082 0.1892 1\n Al Al23 1 0.1814 0.8138 0.8138 1\n Al Al24 1 0.8138 0.1814 0.8138 1\n Al Al25 1 0.0082 0.3676 0.1892 1\n Al Al26 1 0.6298 0.8147 0.6298 1\n Al Al27 1 0.0082 0.1892 0.3676 1\n Al Al28 1 0.1892 0.3676 0.0082 1\n", + "output": "data_image0\n_chemical_formula_structural Mg16TaAl12Yb\n_chemical_formula_sum \"Mg16 Ta1 Al12 Yb1\"\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0009 0.0009 0.0009 1.0000\n Mg Mg2 1.0000 0.0003 0.0003 0.6549 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.2842 1.0000\n Mg Mg4 1.0000 0.3181 0.3181 0.7167 1.0000\n Mg Mg5 1.0000 0.6856 0.3977 0.0005 1.0000\n Mg Mg6 1.0000 0.5967 0.2842 0.5967 1.0000\n Mg Mg7 1.0000 0.0005 0.6856 0.3977 1.0000\n Mg Mg8 1.0000 0.0003 0.6549 0.0003 1.0000\n Mg Mg9 1.0000 0.3977 0.0005 0.6856 1.0000\n Mg Mg10 1.0000 0.7167 0.3181 0.3181 1.0000\n Mg Mg11 1.0000 0.3181 0.7167 0.3181 1.0000\n Mg Mg12 1.0000 0.0005 0.3977 0.6856 1.0000\n Mg Mg13 1.0000 0.6549 0.0003 0.0003 1.0000\n Mg Mg14 1.0000 0.6856 0.0005 0.3977 1.0000\n Mg Mg15 1.0000 0.2842 0.5967 0.5967 1.0000\n Mg Mg16 1.0000 0.3977 0.6856 0.0005 1.0000\n Ta Ta1 1.0000 0.3323 0.3323 0.3323 1.0000\n Al Al1 1.0000 0.8138 0.8138 0.1814 1.0000\n Al Al2 1.0000 0.6298 0.6298 0.8147 1.0000\n Al Al3 1.0000 0.3676 0.1892 0.0082 1.0000\n Al Al4 1.0000 0.1892 0.0082 0.3676 1.0000\n Al Al5 1.0000 0.8147 0.6298 0.6298 1.0000\n Al Al6 1.0000 0.3676 0.0082 0.1892 1.0000\n Al Al7 1.0000 0.1814 0.8138 0.8138 1.0000\n Al Al8 1.0000 0.8138 0.1814 0.8138 1.0000\n Al Al9 1.0000 0.0082 0.3676 0.1892 1.0000\n Al Al10 1.0000 0.6298 0.8147 0.6298 1.0000\n Al Al11 1.0000 0.0082 0.1892 0.3676 1.0000\n Al Al12 1.0000 0.1892 0.3676 0.0082 1.0000\n Yb Yb1 1.0000 0.3296 0.4053 0.3296 1.0000\n" + }, + { + "action_prompt": "Insert Tc between atoms at indices 3 and 2 that are 3.6700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Na(MoSe)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na(MoSe)3\n_chemical_formula_sum 'Na2 Mo6 Se6'\n_cell_volume 299.2367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3333 0.6667 0.2500 1\n Na Na1 1 0.6667 0.3333 0.7500 1\n Mo Mo2 1 0.1477 0.1912 0.2500 1\n Mo Mo3 1 0.8523 0.8088 0.7500 1\n Mo Mo4 1 0.8088 0.9564 0.2500 1\n Mo Mo5 1 0.0435 0.8524 0.2500 1\n Mo Mo6 1 0.9565 0.1476 0.7500 1\n Mo Mo7 1 0.1912 0.0436 0.7500 1\n Se Se8 1 0.9136 0.2950 0.2500 1\n Se Se9 1 0.0864 0.7050 0.7500 1\n Se Se10 1 0.7050 0.6185 0.2500 1\n Se Se11 1 0.3815 0.0866 0.2500 1\n Se Se12 1 0.6185 0.9134 0.7500 1\n Se Se13 1 0.2950 0.3815 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Mo6Se6Tc\n_chemical_formula_sum \"Na2 Mo6 Se6 Tc1\"\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3333 0.6667 0.2500 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.1477 0.1912 0.2500 1.0000\n Mo Mo2 1.0000 0.8523 0.8088 0.7500 1.0000\n Mo Mo3 1.0000 0.8088 0.9564 0.2500 1.0000\n Mo Mo4 1.0000 0.0435 0.8524 0.2500 1.0000\n Mo Mo5 1.0000 0.9565 0.1476 0.7500 1.0000\n Mo Mo6 1.0000 0.1912 0.0436 0.7500 1.0000\n Se Se1 1.0000 0.9136 0.2950 0.2500 1.0000\n Se Se2 1.0000 0.0864 0.7050 0.7500 1.0000\n Se Se3 1.0000 0.7050 0.6185 0.2500 1.0000\n Se Se4 1.0000 0.3815 0.0866 0.2500 1.0000\n Se Se5 1.0000 0.6185 0.9134 0.7500 1.0000\n Se Se6 1.0000 0.2950 0.3815 0.7500 1.0000\n Tc Tc1 1.0000 0.4394 0.4469 0.4570 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 10 and 17 that are 2.5600 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_C2N2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2N2O5\n_chemical_formula_sum 'C4 N4 O10'\n_cell_volume 365.7913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0718 0.4571 0.6857 1\n C C1 1 0.0718 0.5429 0.3143 1\n C C2 1 0.9282 0.0429 0.1857 1\n C C3 1 0.9282 0.9571 0.8143 1\n N N4 1 0.5661 0.3785 0.9573 1\n N N5 1 0.5661 0.6215 0.0427 1\n N N6 1 0.4339 0.1215 0.4573 1\n N N7 1 0.4339 0.8785 0.5427 1\n O O8 1 0.2291 0.5535 0.7319 1\n O O9 1 0.2291 0.4465 0.2681 1\n O O10 1 0.7709 0.9465 0.2319 1\n O O11 1 0.7709 0.0535 0.7681 1\n O O12 1 0.9136 0.3614 0.6390 1\n O O13 1 0.9136 0.6386 0.3610 1\n O O14 1 0.0864 0.1386 0.1390 1\n O O15 1 0.0864 0.8614 0.8610 1\n O O16 1 0.4339 0.0000 0.5000 1\n O O17 1 0.5661 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural C4N4O10Sc\n_chemical_formula_sum \"C4 N4 O10 Sc1\"\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.0718 0.4571 0.6857 1.0000\n C C2 1.0000 0.0718 0.5429 0.3143 1.0000\n C C3 1.0000 0.9282 0.0429 0.1857 1.0000\n C C4 1.0000 0.9282 0.9571 0.8143 1.0000\n N N1 1.0000 0.5661 0.3785 0.9573 1.0000\n N N2 1.0000 0.5661 0.6215 0.0427 1.0000\n N N3 1.0000 0.4339 0.1215 0.4573 1.0000\n N N4 1.0000 0.4339 0.8785 0.5427 1.0000\n O O1 1.0000 0.2291 0.5535 0.7319 1.0000\n O O2 1.0000 0.2291 0.4465 0.2681 1.0000\n O O3 1.0000 0.7709 0.9465 0.2319 1.0000\n O O4 1.0000 0.7709 0.0535 0.7681 1.0000\n O O5 1.0000 0.9136 0.3614 0.6390 1.0000\n O O6 1.0000 0.9136 0.6386 0.3610 1.0000\n O O7 1.0000 0.0864 0.1386 0.1390 1.0000\n O O8 1.0000 0.0864 0.8614 0.8610 1.0000\n O O9 1.0000 0.4339 0.0000 0.5000 1.0000\n O O10 1.0000 0.5661 0.5000 0.0000 1.0000\n Sc Sc1 1.0000 0.6619 0.7090 0.1085 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 2 and 15 that are 13.8700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Nb4SiC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiC3\n_chemical_formula_sum 'Nb8 Si2 C6'\n_cell_volume 204.7786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4423 1\n Nb Nb1 1 0.6667 0.3333 0.5577 1\n Nb Nb2 1 0.6667 0.3333 0.9423 1\n Nb Nb3 1 0.3333 0.6667 0.0577 1\n Nb Nb4 1 0.0000 0.0000 0.3348 1\n Nb Nb5 1 0.0000 0.0000 0.6652 1\n Nb Nb6 1 0.0000 0.0000 0.8348 1\n Nb Nb7 1 0.0000 0.0000 0.1652 1\n Si Si8 1 0.3333 0.6667 0.2500 1\n Si Si9 1 0.6667 0.3333 0.7500 1\n C C10 1 0.0000 0.0000 0.5000 1\n C C11 1 0.0000 0.0000 0.0000 1\n C C12 1 0.6667 0.3333 0.3865 1\n C C13 1 0.3333 0.6667 0.6135 1\n C C14 1 0.3333 0.6667 0.8865 1\n C C15 1 0.6667 0.3333 0.1135 1\n", + "output": "data_image0\n_chemical_formula_structural Nb8Si2C6Co\n_chemical_formula_sum \"Nb8 Si2 C6 Co1\"\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3333 0.6667 0.4423 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.5577 1.0000\n Nb Nb3 1.0000 0.6667 0.3333 0.9423 1.0000\n Nb Nb4 1.0000 0.3333 0.6667 0.0577 1.0000\n Nb Nb5 1.0000 0.0000 0.0000 0.3348 1.0000\n Nb Nb6 1.0000 0.0000 0.0000 0.6652 1.0000\n Nb Nb7 1.0000 0.0000 0.0000 0.8348 1.0000\n Nb Nb8 1.0000 0.0000 0.0000 0.1652 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.5000 1.0000\n C C2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C3 1.0000 0.6667 0.3333 0.3865 1.0000\n C C4 1.0000 0.3333 0.6667 0.6135 1.0000\n C C5 1.0000 0.3333 0.6667 0.8865 1.0000\n C C6 1.0000 0.6667 0.3333 0.1135 1.0000\n Co Co1 1.0000 0.6667 0.3333 0.3396 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 8 and 4 that are 12.2600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg5Br11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg5Br11N\n_chemical_formula_sum 'Hg5 Br11 N1'\n_cell_volume 628.8598\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1483 0.4823 0.6839 1\n Hg Hg1 1 0.4823 0.1483 0.6839 1\n Hg Hg2 1 0.8517 0.5177 0.3161 1\n Hg Hg3 1 0.5177 0.8517 0.3161 1\n Hg Hg4 1 0.0000 0.0000 0.0000 1\n Br Br5 1 0.0790 0.3280 0.0716 1\n Br Br6 1 0.3280 0.0790 0.0716 1\n Br Br7 1 0.9210 0.6720 0.9284 1\n Br Br8 1 0.6720 0.9210 0.9284 1\n Br Br9 1 0.2042 0.6396 0.3021 1\n Br Br10 1 0.6396 0.2042 0.3021 1\n Br Br11 1 0.7958 0.3604 0.6979 1\n Br Br12 1 0.3604 0.7958 0.6979 1\n Br Br13 1 0.1442 0.1442 0.6052 1\n Br Br14 1 0.8558 0.8558 0.3948 1\n Br Br15 1 0.5000 0.5000 0.5000 1\n N N16 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hg5Br11NMd\n_chemical_formula_sum \"Hg5 Br11 N1 Md1\"\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1483 0.4823 0.6839 1.0000\n Hg Hg2 1.0000 0.4823 0.1483 0.6839 1.0000\n Hg Hg3 1.0000 0.8517 0.5177 0.3161 1.0000\n Hg Hg4 1.0000 0.5177 0.8517 0.3161 1.0000\n Hg Hg5 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.0790 0.3280 0.0716 1.0000\n Br Br2 1.0000 0.3280 0.0790 0.0716 1.0000\n Br Br3 1.0000 0.9210 0.6720 0.9284 1.0000\n Br Br4 1.0000 0.6720 0.9210 0.9284 1.0000\n Br Br5 1.0000 0.2042 0.6396 0.3021 1.0000\n Br Br6 1.0000 0.6396 0.2042 0.3021 1.0000\n Br Br7 1.0000 0.7958 0.3604 0.6979 1.0000\n Br Br8 1.0000 0.3604 0.7958 0.6979 1.0000\n Br Br9 1.0000 0.1442 0.1442 0.6052 1.0000\n Br Br10 1.0000 0.8558 0.8558 0.3948 1.0000\n Br Br11 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.5000 0.5000 0.0000 1.0000\n Md Md1 1.0000 0.1102 0.1510 0.1522 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 17 and 7 that are 1.7300 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_UTlB5O11F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTlB5O11F\n_chemical_formula_sum 'U1 Tl1 B5 O11 F1'\n_cell_volume 258.3331\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3746 0.4270 0.8822 1\n Tl Tl1 1 0.0304 0.8417 0.4151 1\n B B2 1 0.4851 0.8982 0.2705 1\n B B3 1 0.0305 0.1048 0.8899 1\n B B4 1 0.8217 0.8526 0.9909 1\n B B5 1 0.8173 0.5271 0.8030 1\n B B6 1 0.4357 0.9295 0.9525 1\n O O7 1 0.2357 0.1204 0.8890 1\n O O8 1 0.8333 0.2922 0.8477 1\n O O9 1 0.0323 0.8960 0.9376 1\n O O10 1 0.2861 0.4776 0.1352 1\n O O11 1 0.5447 0.6895 0.8520 1\n O O12 1 0.9357 0.5981 0.9099 1\n O O13 1 0.4636 0.3746 0.6321 1\n O O14 1 0.3875 0.8780 0.4533 1\n O O15 1 0.7177 0.8825 0.1992 1\n O O16 1 0.3434 0.9270 0.1538 1\n O O17 1 0.6248 0.0060 0.9096 1\n F F18 1 0.9336 0.5074 0.6073 1\n", + "output": "data_image0\n_chemical_formula_structural UTlB5O11FMt\n_chemical_formula_sum \"U1 Tl1 B5 O11 F1 Mt1\"\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.3746 0.4270 0.8822 1.0000\n Tl Tl1 1.0000 0.0304 0.8417 0.4151 1.0000\n B B1 1.0000 0.4851 0.8982 0.2705 1.0000\n B B2 1.0000 0.0305 0.1048 0.8899 1.0000\n B B3 1.0000 0.8217 0.8526 0.9909 1.0000\n B B4 1.0000 0.8173 0.5271 0.8030 1.0000\n B B5 1.0000 0.4357 0.9295 0.9525 1.0000\n O O1 1.0000 0.2357 0.1204 0.8890 1.0000\n O O2 1.0000 0.8333 0.2922 0.8477 1.0000\n O O3 1.0000 0.0323 0.8960 0.9376 1.0000\n O O4 1.0000 0.2861 0.4776 0.1352 1.0000\n O O5 1.0000 0.5447 0.6895 0.8520 1.0000\n O O6 1.0000 0.9357 0.5981 0.9099 1.0000\n O O7 1.0000 0.4636 0.3746 0.6320 1.0000\n O O8 1.0000 0.3875 0.8780 0.4533 1.0000\n O O9 1.0000 0.7177 0.8825 0.1992 1.0000\n O O10 1.0000 0.3434 0.9270 0.1538 1.0000\n O O11 1.0000 0.6248 0.0060 0.9096 1.0000\n F F1 1.0000 0.9336 0.5074 0.6073 1.0000\n Mt Mt1 1.0000 0.3303 0.0926 0.8940 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 13 and 19 that are 3.8000 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Gd3Cu3Sb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd3Cu3Sb4\n_chemical_formula_sum 'Gd6 Cu6 Sb8'\n_cell_volume 451.9315\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.8750 0.2500 0.1250 1\n Gd Gd1 1 0.6250 0.7500 0.3750 1\n Gd Gd2 1 0.2500 0.1250 0.8750 1\n Gd Gd3 1 0.7500 0.3750 0.6250 1\n Gd Gd4 1 0.1250 0.8750 0.2500 1\n Gd Gd5 1 0.3750 0.6250 0.7500 1\n Cu Cu6 1 0.3750 0.2500 0.6250 1\n Cu Cu7 1 0.1250 0.7500 0.8750 1\n Cu Cu8 1 0.2500 0.6250 0.3750 1\n Cu Cu9 1 0.7500 0.8750 0.1250 1\n Cu Cu10 1 0.6250 0.3750 0.2500 1\n Cu Cu11 1 0.8750 0.1250 0.7500 1\n Sb Sb12 1 0.6591 0.5000 0.0000 1\n Sb Sb13 1 0.5000 0.0000 0.6591 1\n Sb Sb14 1 0.0000 0.6591 0.5000 1\n Sb Sb15 1 0.8409 0.8409 0.8409 1\n Sb Sb16 1 0.5000 0.0000 0.1591 1\n Sb Sb17 1 0.1591 0.5000 0.0000 1\n Sb Sb18 1 0.0000 0.1591 0.5000 1\n Sb Sb19 1 0.3409 0.3409 0.3409 1\n", + "output": "data_image0\n_chemical_formula_structural Gd6Cu6Sb8I\n_chemical_formula_sum \"Gd6 Cu6 Sb8 I1\"\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.8750 0.2500 0.1250 1.0000\n Gd Gd2 1.0000 0.6250 0.7500 0.3750 1.0000\n Gd Gd3 1.0000 0.2500 0.1250 0.8750 1.0000\n Gd Gd4 1.0000 0.7500 0.3750 0.6250 1.0000\n Gd Gd5 1.0000 0.1250 0.8750 0.2500 1.0000\n Gd Gd6 1.0000 0.3750 0.6250 0.7500 1.0000\n Cu Cu1 1.0000 0.3750 0.2500 0.6250 1.0000\n Cu Cu2 1.0000 0.1250 0.7500 0.8750 1.0000\n Cu Cu3 1.0000 0.2500 0.6250 0.3750 1.0000\n Cu Cu4 1.0000 0.7500 0.8750 0.1250 1.0000\n Cu Cu5 1.0000 0.6250 0.3750 0.2500 1.0000\n Cu Cu6 1.0000 0.8750 0.1250 0.7500 1.0000\n Sb Sb1 1.0000 0.6591 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6591 1.0000\n Sb Sb3 1.0000 0.0000 0.6591 0.5000 1.0000\n Sb Sb4 1.0000 0.8409 0.8409 0.8409 1.0000\n Sb Sb5 1.0000 0.5000 0.0000 0.1591 1.0000\n Sb Sb6 1.0000 0.1591 0.5000 0.0000 1.0000\n Sb Sb7 1.0000 0.0000 0.1591 0.5000 1.0000\n Sb Sb8 1.0000 0.3409 0.3409 0.3409 1.0000\n I I1 1.0000 0.3720 0.2744 0.4031 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 1 and 11 that are 5.1900 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_CaSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSeO4\n_chemical_formula_sum 'Ca4 Se4 O16'\n_cell_volume 315.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3503 0.8131 0.7789 1\n Ca Ca1 1 0.1497 0.8131 0.2789 1\n Ca Ca2 1 0.6497 0.1869 0.2211 1\n Ca Ca3 1 0.8503 0.1869 0.7211 1\n Se Se4 1 0.3379 0.3097 0.8053 1\n Se Se5 1 0.1621 0.3097 0.3053 1\n Se Se6 1 0.6621 0.6903 0.1947 1\n Se Se7 1 0.8379 0.6903 0.6947 1\n O O8 1 0.4999 0.1769 0.7552 1\n O O9 1 0.0001 0.1769 0.2552 1\n O O10 1 0.5001 0.8231 0.2448 1\n O O11 1 -0.0001 0.8231 0.7448 1\n O O12 1 0.1550 0.1168 0.8932 1\n O O13 1 0.3450 0.1168 0.3932 1\n O O14 1 0.8450 0.8832 0.1068 1\n O O15 1 0.6550 0.8832 0.6068 1\n O O16 1 0.3980 0.3423 0.9802 1\n O O17 1 0.1020 0.3423 0.4802 1\n O O18 1 0.6020 0.6577 0.0198 1\n O O19 1 0.8980 0.6577 0.5198 1\n O O20 1 0.2897 0.6001 0.6139 1\n O O21 1 0.2103 0.6001 0.1139 1\n O O22 1 0.7103 0.3999 0.3861 1\n O O23 1 0.7897 0.3999 0.8861 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Se4O16Ne\n_chemical_formula_sum \"Ca4 Se4 O16 Ne1\"\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3503 0.8131 0.7789 1.0000\n Ca Ca2 1.0000 0.1497 0.8131 0.2789 1.0000\n Ca Ca3 1.0000 0.6497 0.1869 0.2211 1.0000\n Ca Ca4 1.0000 0.8503 0.1869 0.7211 1.0000\n Se Se1 1.0000 0.3379 0.3097 0.8053 1.0000\n Se Se2 1.0000 0.1621 0.3097 0.3053 1.0000\n Se Se3 1.0000 0.6621 0.6903 0.1947 1.0000\n Se Se4 1.0000 0.8379 0.6903 0.6947 1.0000\n O O1 1.0000 0.4999 0.1769 0.7552 1.0000\n O O2 1.0000 0.0001 0.1769 0.2552 1.0000\n O O3 1.0000 0.5001 0.8231 0.2448 1.0000\n O O4 1.0000 0.9999 0.8231 0.7448 1.0000\n O O5 1.0000 0.1550 0.1168 0.8932 1.0000\n O O6 1.0000 0.3450 0.1168 0.3932 1.0000\n O O7 1.0000 0.8450 0.8832 0.1068 1.0000\n O O8 1.0000 0.6550 0.8832 0.6068 1.0000\n O O9 1.0000 0.3980 0.3423 0.9802 1.0000\n O O10 1.0000 0.1020 0.3423 0.4802 1.0000\n O O11 1.0000 0.6020 0.6577 0.0198 1.0000\n O O12 1.0000 0.8980 0.6577 0.5198 1.0000\n O O13 1.0000 0.2897 0.6001 0.6139 1.0000\n O O14 1.0000 0.2103 0.6001 0.1139 1.0000\n O O15 1.0000 0.7103 0.3999 0.3861 1.0000\n O O16 1.0000 0.7897 0.3999 0.8861 1.0000\n Ne Ne1 1.0000 0.7632 0.8203 0.6150 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 21 and 17 that are 1.5100 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_NaNbSe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbSe2O7\n_chemical_formula_sum 'Na2 Nb2 Se4 O14'\n_cell_volume 334.3735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9800 0.9800 0.3646 1\n Na Na1 1 0.0200 0.0200 0.8646 1\n Nb Nb2 1 0.5119 0.5119 0.9004 1\n Nb Nb3 1 0.4881 0.4881 0.4004 1\n Se Se4 1 0.5647 0.9658 0.6262 1\n Se Se5 1 0.9658 0.5647 0.6262 1\n Se Se6 1 0.4353 0.0342 0.1262 1\n Se Se7 1 0.0342 0.4353 0.1262 1\n O O8 1 0.5466 0.7989 0.8104 1\n O O9 1 0.7989 0.5466 0.8104 1\n O O10 1 0.4534 0.2011 0.3104 1\n O O11 1 0.2011 0.4534 0.3104 1\n O O12 1 0.5437 0.7938 0.4445 1\n O O13 1 0.7938 0.5437 0.4445 1\n O O14 1 0.4563 0.2062 0.9445 1\n O O15 1 0.2062 0.4563 0.9445 1\n O O16 1 0.8192 0.0985 0.6222 1\n O O17 1 0.0985 0.8192 0.6222 1\n O O18 1 0.1808 0.9015 0.1222 1\n O O19 1 0.9015 0.1808 0.1222 1\n O O20 1 0.4129 0.4129 0.6314 1\n O O21 1 0.5871 0.5871 0.1314 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Nb2Se4O14Th\n_chemical_formula_sum \"Na2 Nb2 Se4 O14 Th1\"\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9800 0.9800 0.3646 1.0000\n Na Na2 1.0000 0.0200 0.0200 0.8646 1.0000\n Nb Nb1 1.0000 0.5119 0.5119 0.9004 1.0000\n Nb Nb2 1.0000 0.4881 0.4881 0.4004 1.0000\n Se Se1 1.0000 0.5647 0.9658 0.6262 1.0000\n Se Se2 1.0000 0.9658 0.5647 0.6262 1.0000\n Se Se3 1.0000 0.4353 0.0342 0.1262 1.0000\n Se Se4 1.0000 0.0342 0.4353 0.1262 1.0000\n O O1 1.0000 0.5466 0.7989 0.8104 1.0000\n O O2 1.0000 0.7989 0.5466 0.8104 1.0000\n O O3 1.0000 0.4534 0.2011 0.3104 1.0000\n O O4 1.0000 0.2011 0.4534 0.3104 1.0000\n O O5 1.0000 0.5437 0.7938 0.4445 1.0000\n O O6 1.0000 0.7938 0.5437 0.4445 1.0000\n O O7 1.0000 0.4563 0.2062 0.9445 1.0000\n O O8 1.0000 0.2062 0.4563 0.9445 1.0000\n O O9 1.0000 0.8192 0.0985 0.6222 1.0000\n O O10 1.0000 0.0985 0.8192 0.6222 1.0000\n O O11 1.0000 0.1808 0.9015 0.1222 1.0000\n O O12 1.0000 0.9015 0.1808 0.1222 1.0000\n O O13 1.0000 0.4129 0.4129 0.6314 1.0000\n O O14 1.0000 0.5871 0.5871 0.1314 1.0000\n Th Th1 1.0000 0.4554 0.6497 0.2637 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 11 and 10 that are 7.9500 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba(Sn2Ru)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Sn2Ru)3\n_chemical_formula_sum 'Ba2 Sn12 Ru6'\n_cell_volume 489.0834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.4117 0.5883 0.2500 1\n Ba Ba1 1 0.5883 0.4117 0.7500 1\n Sn Sn2 1 0.8651 0.1349 0.2500 1\n Sn Sn3 1 0.1349 0.8651 0.7500 1\n Sn Sn4 1 0.2393 0.1475 0.2500 1\n Sn Sn5 1 0.1475 0.2393 0.7500 1\n Sn Sn6 1 0.7607 0.8525 0.7500 1\n Sn Sn7 1 0.8525 0.7607 0.2500 1\n Sn Sn8 1 0.2498 0.7502 0.2500 1\n Sn Sn9 1 0.7502 0.2498 0.7500 1\n Sn Sn10 1 0.4863 0.1329 0.2500 1\n Sn Sn11 1 0.1329 0.4863 0.7500 1\n Sn Sn12 1 0.5137 0.8671 0.7500 1\n Sn Sn13 1 0.8671 0.5137 0.2500 1\n Ru Ru14 1 0.5963 0.0266 0.2500 1\n Ru Ru15 1 0.0266 0.5963 0.7500 1\n Ru Ru16 1 0.4037 0.9734 0.7500 1\n Ru Ru17 1 0.9734 0.4037 0.2500 1\n Ru Ru18 1 0.9620 0.0380 0.2500 1\n Ru Ru19 1 0.0380 0.9620 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Sn12Ru6Fe\n_chemical_formula_sum \"Ba2 Sn12 Ru6 Fe1\"\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.4117 0.5883 0.2500 1.0000\n Ba Ba2 1.0000 0.5883 0.4117 0.7500 1.0000\n Sn Sn1 1.0000 0.8651 0.1349 0.2500 1.0000\n Sn Sn2 1.0000 0.1349 0.8651 0.7500 1.0000\n Sn Sn3 1.0000 0.2393 0.1475 0.2500 1.0000\n Sn Sn4 1.0000 0.1475 0.2393 0.7500 1.0000\n Sn Sn5 1.0000 0.7607 0.8525 0.7500 1.0000\n Sn Sn6 1.0000 0.8525 0.7607 0.2500 1.0000\n Sn Sn7 1.0000 0.2498 0.7502 0.2500 1.0000\n Sn Sn8 1.0000 0.7502 0.2498 0.7500 1.0000\n Sn Sn9 1.0000 0.4863 0.1329 0.2500 1.0000\n Sn Sn10 1.0000 0.1329 0.4863 0.7500 1.0000\n Sn Sn11 1.0000 0.5137 0.8671 0.7500 1.0000\n Sn Sn12 1.0000 0.8671 0.5137 0.2500 1.0000\n Ru Ru1 1.0000 0.5963 0.0266 0.2500 1.0000\n Ru Ru2 1.0000 0.0266 0.5963 0.7500 1.0000\n Ru Ru3 1.0000 0.4037 0.9734 0.7500 1.0000\n Ru Ru4 1.0000 0.9734 0.4037 0.2500 1.0000\n Ru Ru5 1.0000 0.9620 0.0380 0.2500 1.0000\n Ru Ru6 1.0000 0.0380 0.9620 0.7500 1.0000\n Fe Fe1 1.0000 0.4244 0.1949 0.3376 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 1 and 8 that are 1.3400 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn2ClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2ClO3\n_chemical_formula_sum 'Mn8 Cl4 O12'\n_cell_volume 337.4084\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.5000 0.0000 1\n Mn Mn2 1 0.5000 0.5000 0.5000 1\n Mn Mn3 1 0.0000 0.0000 0.0000 1\n Mn Mn4 1 0.6944 0.2500 0.2489 1\n Mn Mn5 1 0.1944 0.2500 0.2511 1\n Mn Mn6 1 0.3056 0.7500 0.7511 1\n Mn Mn7 1 0.8056 0.7500 0.7489 1\n Cl Cl8 1 0.8359 0.7500 0.4713 1\n Cl Cl9 1 0.3359 0.7500 0.0287 1\n Cl Cl10 1 0.1641 0.2500 0.5287 1\n Cl Cl11 1 0.6641 0.2500 0.9713 1\n O O12 1 0.6804 0.2500 0.4769 1\n O O13 1 0.1804 0.2500 0.0231 1\n O O14 1 0.3196 0.7500 0.5231 1\n O O15 1 0.8196 0.7500 0.9769 1\n O O16 1 0.9482 0.0599 0.2257 1\n O O17 1 0.4482 0.4401 0.2743 1\n O O18 1 0.0518 0.5599 0.7743 1\n O O19 1 0.5518 0.9401 0.7257 1\n O O20 1 0.0518 0.9401 0.7743 1\n O O21 1 0.5518 0.5599 0.7257 1\n O O22 1 0.9482 0.4401 0.2257 1\n O O23 1 0.4482 0.0599 0.2743 1\n", + "output": "data_image0\n_chemical_formula_structural Mn8Cl4O12Hg\n_chemical_formula_sum \"Mn8 Cl4 O12 Hg1\"\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.6944 0.2500 0.2489 1.0000\n Mn Mn6 1.0000 0.1944 0.2500 0.2511 1.0000\n Mn Mn7 1.0000 0.3056 0.7500 0.7511 1.0000\n Mn Mn8 1.0000 0.8056 0.7500 0.7489 1.0000\n Cl Cl1 1.0000 0.8359 0.7500 0.4713 1.0000\n Cl Cl2 1.0000 0.3359 0.7500 0.0287 1.0000\n Cl Cl3 1.0000 0.1641 0.2500 0.5287 1.0000\n Cl Cl4 1.0000 0.6641 0.2500 0.9713 1.0000\n O O1 1.0000 0.6804 0.2500 0.4769 1.0000\n O O2 1.0000 0.1804 0.2500 0.0231 1.0000\n O O3 1.0000 0.3196 0.7500 0.5231 1.0000\n O O4 1.0000 0.8196 0.7500 0.9769 1.0000\n O O5 1.0000 0.9482 0.0599 0.2257 1.0000\n O O6 1.0000 0.4482 0.4401 0.2743 1.0000\n O O7 1.0000 0.0518 0.5599 0.7743 1.0000\n O O8 1.0000 0.5518 0.9401 0.7257 1.0000\n O O9 1.0000 0.0518 0.9401 0.7743 1.0000\n O O10 1.0000 0.5518 0.5599 0.7257 1.0000\n O O11 1.0000 0.9482 0.4401 0.2257 1.0000\n O O12 1.0000 0.4482 0.0599 0.2743 1.0000\n Hg Hg1 1.0000 0.1704 0.5510 0.0961 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 2 and 0 that are 5.8600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd3(SiNi3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3(SiNi3)2\n_chemical_formula_sum 'Nd6 Si4 Ni12'\n_cell_volume 355.4032\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7155 0.7155 0.0000 1\n Nd Nd1 1 0.2845 0.0000 0.2845 1\n Nd Nd2 1 0.0000 0.2845 0.2845 1\n Nd Nd3 1 0.2845 0.2845 0.0000 1\n Nd Nd4 1 0.7155 0.0000 0.7155 1\n Nd Nd5 1 0.0000 0.7155 0.7155 1\n Si Si6 1 0.0000 0.0000 0.5000 1\n Si Si7 1 0.0000 0.5000 0.0000 1\n Si Si8 1 0.5000 0.0000 0.0000 1\n Si Si9 1 0.5000 0.5000 0.5000 1\n Ni Ni10 1 0.3307 0.3307 0.6614 1\n Ni Ni11 1 0.6693 0.0000 0.3307 1\n Ni Ni12 1 0.0000 0.6693 0.3307 1\n Ni Ni13 1 0.6693 0.3307 0.0000 1\n Ni Ni14 1 0.3307 0.6614 0.3307 1\n Ni Ni15 1 0.0000 0.3307 0.6693 1\n Ni Ni16 1 0.3307 0.6693 0.0000 1\n Ni Ni17 1 0.3307 0.0000 0.6693 1\n Ni Ni18 1 0.6614 0.3307 0.3307 1\n Ni Ni19 1 0.6693 0.6693 0.3386 1\n Ni Ni20 1 0.6693 0.3386 0.6693 1\n Ni Ni21 1 0.3386 0.6693 0.6693 1\n", + "output": "data_image0\n_chemical_formula_structural Nd6Si4Ni12At\n_chemical_formula_sum \"Nd6 Si4 Ni12 At1\"\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7155 0.7155 0.0000 1.0000\n Nd Nd2 1.0000 0.2845 0.0000 0.2845 1.0000\n Nd Nd3 1.0000 0.0000 0.2845 0.2845 1.0000\n Nd Nd4 1.0000 0.2845 0.2845 0.0000 1.0000\n Nd Nd5 1.0000 0.7155 0.0000 0.7155 1.0000\n Nd Nd6 1.0000 0.0000 0.7155 0.7155 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si2 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si3 1.0000 0.5000 0.0000 0.0000 1.0000\n Si Si4 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni1 1.0000 0.3307 0.3307 0.6614 1.0000\n Ni Ni2 1.0000 0.6693 0.0000 0.3307 1.0000\n Ni Ni3 1.0000 0.0000 0.6693 0.3307 1.0000\n Ni Ni4 1.0000 0.6693 0.3307 0.0000 1.0000\n Ni Ni5 1.0000 0.3307 0.6614 0.3307 1.0000\n Ni Ni6 1.0000 0.0000 0.3307 0.6693 1.0000\n Ni Ni7 1.0000 0.3307 0.6693 0.0000 1.0000\n Ni Ni8 1.0000 0.3307 0.0000 0.6693 1.0000\n Ni Ni9 1.0000 0.6614 0.3307 0.3307 1.0000\n Ni Ni10 1.0000 0.6693 0.6693 0.3386 1.0000\n Ni Ni11 1.0000 0.6693 0.3386 0.6693 1.0000\n Ni Ni12 1.0000 0.3386 0.6693 0.6693 1.0000\n At At1 1.0000 0.6105 0.6522 0.0418 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 19 and 5 that are 0.3500 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Zn(NO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(NO4)2\n_chemical_formula_sum 'Zn2 N4 O16'\n_cell_volume 287.8753\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5000 0.0000 0.0000 1\n Zn Zn1 1 0.0000 0.0000 0.5000 1\n N N2 1 0.8401 0.7527 0.8078 1\n N N3 1 0.3401 0.2473 0.6922 1\n N N4 1 0.1599 0.2473 0.1922 1\n N N5 1 0.6599 0.7527 0.3078 1\n O O6 1 0.8550 0.9761 0.7516 1\n O O7 1 0.3550 0.0239 0.7484 1\n O O8 1 0.1450 0.0239 0.2484 1\n O O9 1 0.6450 0.9761 0.2516 1\n O O10 1 0.9310 0.5824 0.7402 1\n O O11 1 0.4310 0.4176 0.7598 1\n O O12 1 0.0690 0.4176 0.2598 1\n O O13 1 0.5690 0.5824 0.2402 1\n O O14 1 0.7305 0.7179 0.9318 1\n O O15 1 0.2305 0.2821 0.5682 1\n O O16 1 0.2695 0.2821 0.0682 1\n O O17 1 0.7695 0.7179 0.4318 1\n O O18 1 0.2482 0.7899 0.0385 1\n O O19 1 0.7482 0.2101 0.4615 1\n O O20 1 0.7518 0.2101 0.9615 1\n O O21 1 0.2518 0.7899 0.5385 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2N4O16W\n_chemical_formula_sum \"Zn2 N4 O16 W1\"\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.5000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N1 1.0000 0.8401 0.7527 0.8078 1.0000\n N N2 1.0000 0.3401 0.2473 0.6922 1.0000\n N N3 1.0000 0.1599 0.2473 0.1922 1.0000\n N N4 1.0000 0.6599 0.7527 0.3078 1.0000\n O O1 1.0000 0.8550 0.9761 0.7516 1.0000\n O O2 1.0000 0.3550 0.0239 0.7484 1.0000\n O O3 1.0000 0.1450 0.0239 0.2484 1.0000\n O O4 1.0000 0.6450 0.9761 0.2516 1.0000\n O O5 1.0000 0.9310 0.5824 0.7402 1.0000\n O O6 1.0000 0.4310 0.4176 0.7598 1.0000\n O O7 1.0000 0.0690 0.4176 0.2598 1.0000\n O O8 1.0000 0.5690 0.5824 0.2402 1.0000\n O O9 1.0000 0.7305 0.7179 0.9318 1.0000\n O O10 1.0000 0.2305 0.2821 0.5682 1.0000\n O O11 1.0000 0.2695 0.2821 0.0682 1.0000\n O O12 1.0000 0.7695 0.7179 0.4318 1.0000\n O O13 1.0000 0.2482 0.7899 0.0385 1.0000\n O O14 1.0000 0.7482 0.2101 0.4615 1.0000\n O O15 1.0000 0.7518 0.2101 0.9615 1.0000\n O O16 1.0000 0.2518 0.7899 0.5385 1.0000\n W W1 1.0000 0.7387 0.2686 0.4449 1.0000\n" + }, + { + "action_prompt": "Insert Te between atoms at indices 16 and 13 that are 6.0900 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_CeIn2Pd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeIn2Pd3\n_chemical_formula_sum 'Ce4 In8 Pd12'\n_cell_volume 479.4255\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.2500 0.4418 0.7301 1\n Ce Ce1 1 0.2500 0.0582 0.2301 1\n Ce Ce2 1 0.7500 0.5582 0.2699 1\n Ce Ce3 1 0.7500 0.9418 0.7699 1\n In In4 1 0.2500 0.8851 0.5168 1\n In In5 1 0.2500 0.6149 0.0168 1\n In In6 1 0.7500 0.1149 0.4832 1\n In In7 1 0.7500 0.3851 0.9832 1\n In In8 1 0.2500 0.1595 0.8953 1\n In In9 1 0.2500 0.3405 0.3953 1\n In In10 1 0.7500 0.8405 0.1047 1\n In In11 1 0.7500 0.6595 0.6047 1\n Pd Pd12 1 0.2500 0.1466 0.6199 1\n Pd Pd13 1 0.2500 0.3534 0.1199 1\n Pd Pd14 1 0.7500 0.8534 0.3801 1\n Pd Pd15 1 0.7500 0.6466 0.8801 1\n Pd Pd16 1 0.2500 0.7371 0.7437 1\n Pd Pd17 1 0.2500 0.7629 0.2437 1\n Pd Pd18 1 0.7500 0.2629 0.2563 1\n Pd Pd19 1 0.7500 0.2371 0.7563 1\n Pd Pd20 1 0.2500 0.8952 0.9735 1\n Pd Pd21 1 0.2500 0.6048 0.4735 1\n Pd Pd22 1 0.7500 0.1048 0.0265 1\n Pd Pd23 1 0.7500 0.3952 0.5265 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4In8Pd12Te\n_chemical_formula_sum \"Ce4 In8 Pd12 Te1\"\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.2500 0.4418 0.7301 1.0000\n Ce Ce2 1.0000 0.2500 0.0582 0.2301 1.0000\n Ce Ce3 1.0000 0.7500 0.5582 0.2699 1.0000\n Ce Ce4 1.0000 0.7500 0.9418 0.7699 1.0000\n In In1 1.0000 0.2500 0.8851 0.5168 1.0000\n In In2 1.0000 0.2500 0.6149 0.0168 1.0000\n In In3 1.0000 0.7500 0.1149 0.4832 1.0000\n In In4 1.0000 0.7500 0.3851 0.9832 1.0000\n In In5 1.0000 0.2500 0.1595 0.8953 1.0000\n In In6 1.0000 0.2500 0.3405 0.3953 1.0000\n In In7 1.0000 0.7500 0.8405 0.1047 1.0000\n In In8 1.0000 0.7500 0.6595 0.6047 1.0000\n Pd Pd1 1.0000 0.2500 0.1466 0.6199 1.0000\n Pd Pd2 1.0000 0.2500 0.3534 0.1199 1.0000\n Pd Pd3 1.0000 0.7500 0.8534 0.3801 1.0000\n Pd Pd4 1.0000 0.7500 0.6466 0.8801 1.0000\n Pd Pd5 1.0000 0.2500 0.7371 0.7437 1.0000\n Pd Pd6 1.0000 0.2500 0.7629 0.2437 1.0000\n Pd Pd7 1.0000 0.7500 0.2629 0.2563 1.0000\n Pd Pd8 1.0000 0.7500 0.2371 0.7563 1.0000\n Pd Pd9 1.0000 0.2500 0.8952 0.9735 1.0000\n Pd Pd10 1.0000 0.2500 0.6048 0.4735 1.0000\n Pd Pd11 1.0000 0.7500 0.1048 0.0265 1.0000\n Pd Pd12 1.0000 0.7500 0.3952 0.5265 1.0000\n Te Te1 1.0000 0.2500 0.4238 0.2344 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 19 and 18 that are 6.4400 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_K2Cr2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cr2O7\n_chemical_formula_sum 'K4 Cr4 O14'\n_cell_volume 428.0171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3528 0.3528 0.6888 1\n K K1 1 0.6472 0.6472 0.3112 1\n K K2 1 0.3505 0.3505 0.2195 1\n K K3 1 0.6495 0.6495 0.7805 1\n Cr Cr4 1 0.8650 0.8650 0.0071 1\n Cr Cr5 1 0.1350 0.1350 0.9929 1\n Cr Cr6 1 0.8902 0.8902 0.5814 1\n Cr Cr7 1 0.1098 0.1098 0.4186 1\n O O8 1 0.0959 0.7207 0.0873 1\n O O9 1 0.2793 0.9041 0.9127 1\n O O10 1 0.9041 0.2793 0.9127 1\n O O11 1 0.7207 0.0959 0.0873 1\n O O12 1 0.8928 0.8928 0.7981 1\n O O13 1 0.1072 0.1072 0.2019 1\n O O14 1 0.1638 0.7372 0.4863 1\n O O15 1 0.2628 0.8362 0.5137 1\n O O16 1 0.8362 0.2628 0.5137 1\n O O17 1 0.7372 0.1638 0.4863 1\n O O18 1 0.7511 0.7511 0.0426 1\n O O19 1 0.2489 0.2489 0.9574 1\n O O20 1 0.7790 0.7790 0.5311 1\n O O21 1 0.2210 0.2210 0.4689 1\n", + "output": "data_image0\n_chemical_formula_structural K4Cr4O14Rn\n_chemical_formula_sum \"K4 Cr4 O14 Rn1\"\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3528 0.3528 0.6888 1.0000\n K K2 1.0000 0.6472 0.6472 0.3112 1.0000\n K K3 1.0000 0.3505 0.3505 0.2195 1.0000\n K K4 1.0000 0.6495 0.6495 0.7805 1.0000\n Cr Cr1 1.0000 0.8650 0.8650 0.0071 1.0000\n Cr Cr2 1.0000 0.1350 0.1350 0.9929 1.0000\n Cr Cr3 1.0000 0.8902 0.8902 0.5814 1.0000\n Cr Cr4 1.0000 0.1098 0.1098 0.4186 1.0000\n O O1 1.0000 0.0959 0.7207 0.0873 1.0000\n O O2 1.0000 0.2793 0.9041 0.9127 1.0000\n O O3 1.0000 0.9041 0.2793 0.9127 1.0000\n O O4 1.0000 0.7207 0.0959 0.0873 1.0000\n O O5 1.0000 0.8928 0.8928 0.7981 1.0000\n O O6 1.0000 0.1072 0.1072 0.2019 1.0000\n O O7 1.0000 0.1638 0.7372 0.4863 1.0000\n O O8 1.0000 0.2628 0.8362 0.5137 1.0000\n O O9 1.0000 0.8362 0.2628 0.5137 1.0000\n O O10 1.0000 0.7372 0.1638 0.4863 1.0000\n O O11 1.0000 0.7511 0.7511 0.0426 1.0000\n O O12 1.0000 0.2489 0.2489 0.9574 1.0000\n O O13 1.0000 0.7790 0.7790 0.5311 1.0000\n O O14 1.0000 0.2210 0.2210 0.4689 1.0000\n Rn Rn1 1.0000 0.5649 0.5649 0.3817 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 10 and 0 that are 4.1400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_VO2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2F3\n_chemical_formula_sum 'V4 O8 F12'\n_cell_volume 372.8987\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.0000 0.0000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.0000 0.5000 0.5000 1\n V V3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.3787 0.7768 0.4457 1\n O O5 1 0.8787 0.2232 0.0543 1\n O O6 1 0.6213 0.2232 0.5543 1\n O O7 1 0.1213 0.7768 0.9457 1\n O O8 1 0.6367 0.8450 0.4048 1\n O O9 1 0.1367 0.1550 0.0952 1\n O O10 1 0.3633 0.1550 0.5952 1\n O O11 1 0.8633 0.8450 0.9048 1\n F F12 1 0.9685 0.7573 0.2654 1\n F F13 1 0.4685 0.2427 0.2346 1\n F F14 1 0.0315 0.2427 0.7346 1\n F F15 1 0.5315 0.7573 0.7654 1\n F F16 1 0.3868 0.7120 0.0748 1\n F F17 1 0.8868 0.2880 0.4252 1\n F F18 1 0.6132 0.2880 0.9252 1\n F F19 1 0.1132 0.7120 0.5748 1\n F F20 1 0.6390 0.6215 0.1066 1\n F F21 1 0.1390 0.3785 0.3934 1\n F F22 1 0.3610 0.3785 0.8934 1\n F F23 1 0.8610 0.6215 0.6066 1\n", + "output": "data_image0\n_chemical_formula_structural V4O8F12Rf\n_chemical_formula_sum \"V4 O8 F12 Rf1\"\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.5000 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.3787 0.7768 0.4457 1.0000\n O O2 1.0000 0.8787 0.2232 0.0543 1.0000\n O O3 1.0000 0.6213 0.2232 0.5543 1.0000\n O O4 1.0000 0.1213 0.7768 0.9457 1.0000\n O O5 1.0000 0.6367 0.8450 0.4048 1.0000\n O O6 1.0000 0.1367 0.1550 0.0952 1.0000\n O O7 1.0000 0.3633 0.1550 0.5952 1.0000\n O O8 1.0000 0.8633 0.8450 0.9048 1.0000\n F F1 1.0000 0.9685 0.7573 0.2654 1.0000\n F F2 1.0000 0.4685 0.2427 0.2346 1.0000\n F F3 1.0000 0.0315 0.2427 0.7346 1.0000\n F F4 1.0000 0.5315 0.7573 0.7654 1.0000\n F F5 1.0000 0.3868 0.7120 0.0748 1.0000\n F F6 1.0000 0.8868 0.2880 0.4252 1.0000\n F F7 1.0000 0.6132 0.2880 0.9252 1.0000\n F F8 1.0000 0.1132 0.7120 0.5748 1.0000\n F F9 1.0000 0.6390 0.6215 0.1066 1.0000\n F F10 1.0000 0.1390 0.3785 0.3934 1.0000\n F F11 1.0000 0.3610 0.3785 0.8934 1.0000\n F F12 1.0000 0.8610 0.6215 0.6066 1.0000\n Rf Rf1 1.0000 0.1068 0.0456 0.1750 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 19 and 20 that are 1.9900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu2Co12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Co12P7\n_chemical_formula_sum 'Eu2 Co12 P7'\n_cell_volume 256.4832\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.6665 0.3336 1\n Eu Eu1 1 0.5000 0.3336 0.6666 1\n Co Co2 1 0.0000 0.3759 0.9437 1\n Co Co3 1 0.0000 0.0560 0.4318 1\n Co Co4 1 0.0000 0.5680 0.6241 1\n Co Co5 1 0.0000 0.8814 0.7294 1\n Co Co6 1 0.0000 0.2706 0.1520 1\n Co Co7 1 0.0000 0.8479 0.1186 1\n Co Co8 1 0.5000 0.9495 0.5678 1\n Co Co9 1 0.5000 0.4322 0.3822 1\n Co Co10 1 0.5000 0.6178 0.0502 1\n Co Co11 1 0.5000 0.1323 0.8959 1\n Co Co12 1 0.5000 0.1033 0.2348 1\n Co Co13 1 0.5000 0.7652 0.8687 1\n P P14 1 0.0000 0.1100 0.7076 1\n P P15 1 0.0000 0.2923 0.4024 1\n P P16 1 0.0000 0.5977 0.8899 1\n P P17 1 0.5000 0.7090 0.6019 1\n P P18 1 0.5000 0.3983 0.1070 1\n P P19 1 0.5000 0.8930 0.2912 1\n P P20 1 0.0000 0.9999 0.0005 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2Co12P7Sg\n_chemical_formula_sum \"Eu2 Co12 P7 Sg1\"\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0000 0.6665 0.3336 1.0000\n Eu Eu2 1.0000 0.5000 0.3336 0.6666 1.0000\n Co Co1 1.0000 0.0000 0.3759 0.9437 1.0000\n Co Co2 1.0000 0.0000 0.0560 0.4318 1.0000\n Co Co3 1.0000 0.0000 0.5680 0.6241 1.0000\n Co Co4 1.0000 0.0000 0.8814 0.7294 1.0000\n Co Co5 1.0000 0.0000 0.2706 0.1520 1.0000\n Co Co6 1.0000 0.0000 0.8479 0.1186 1.0000\n Co Co7 1.0000 0.5000 0.9495 0.5678 1.0000\n Co Co8 1.0000 0.5000 0.4322 0.3822 1.0000\n Co Co9 1.0000 0.5000 0.6178 0.0502 1.0000\n Co Co10 1.0000 0.5000 0.1323 0.8959 1.0000\n Co Co11 1.0000 0.5000 0.1033 0.2348 1.0000\n Co Co12 1.0000 0.5000 0.7652 0.8687 1.0000\n P P1 1.0000 0.0000 0.1100 0.7076 1.0000\n P P2 1.0000 0.0000 0.2923 0.4024 1.0000\n P P3 1.0000 0.0000 0.5977 0.8899 1.0000\n P P4 1.0000 0.5000 0.7090 0.6019 1.0000\n P P5 1.0000 0.5000 0.3983 0.1070 1.0000\n P P6 1.0000 0.5000 0.8930 0.2912 1.0000\n P P7 1.0000 0.0000 0.9999 0.0005 1.0000\n Sg Sg1 1.0000 0.2320 0.9503 0.1354 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 11 and 5 that are 1.9100 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba8 C16'\n_cell_volume 422.1516\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.0043 0.3201 1\n Ba Ba1 1 0.2500 0.5043 0.1799 1\n Ba Ba2 1 0.7500 0.9957 0.6800 1\n Ba Ba3 1 0.7500 0.4957 0.8200 1\n Ba Ba4 1 0.2500 0.8548 0.9025 1\n Ba Ba5 1 0.2500 0.3548 0.5975 1\n Ba Ba6 1 0.7500 0.1452 0.0975 1\n Ba Ba7 1 0.7500 0.6452 0.4025 1\n C C8 1 0.2500 0.3726 0.9085 1\n C C9 1 0.2500 0.8726 0.5915 1\n C C10 1 0.7500 0.6274 0.0915 1\n C C11 1 0.7500 0.1274 0.4085 1\n C C12 1 0.2500 0.2105 0.0028 1\n C C13 1 0.2500 0.7105 0.4972 1\n C C14 1 0.7500 0.7895 0.9972 1\n C C15 1 0.7500 0.2895 0.5028 1\n C C16 1 0.1087 0.2076 0.8644 1\n C C17 1 0.3913 0.7076 0.6356 1\n C C18 1 0.6087 0.7924 0.1356 1\n C C19 1 0.8913 0.2924 0.3644 1\n C C20 1 0.8913 0.7924 0.1356 1\n C C21 1 0.6087 0.2924 0.3644 1\n C C22 1 0.3913 0.2076 0.8644 1\n C C23 1 0.1087 0.7076 0.6356 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8C16Sn\n_chemical_formula_sum \"Ba8 C16 Sn1\"\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.0043 0.3201 1.0000\n Ba Ba2 1.0000 0.2500 0.5043 0.1799 1.0000\n Ba Ba3 1.0000 0.7500 0.9957 0.6800 1.0000\n Ba Ba4 1.0000 0.7500 0.4957 0.8200 1.0000\n Ba Ba5 1.0000 0.2500 0.8548 0.9025 1.0000\n Ba Ba6 1.0000 0.2500 0.3548 0.5975 1.0000\n Ba Ba7 1.0000 0.7500 0.1452 0.0975 1.0000\n Ba Ba8 1.0000 0.7500 0.6452 0.4025 1.0000\n C C1 1.0000 0.2500 0.3726 0.9085 1.0000\n C C2 1.0000 0.2500 0.8726 0.5915 1.0000\n C C3 1.0000 0.7500 0.6274 0.0915 1.0000\n C C4 1.0000 0.7500 0.1274 0.4085 1.0000\n C C5 1.0000 0.2500 0.2105 0.0028 1.0000\n C C6 1.0000 0.2500 0.7105 0.4972 1.0000\n C C7 1.0000 0.7500 0.7895 0.9972 1.0000\n C C8 1.0000 0.7500 0.2895 0.5028 1.0000\n C C9 1.0000 0.1087 0.2076 0.8644 1.0000\n C C10 1.0000 0.3913 0.7076 0.6356 1.0000\n C C11 1.0000 0.6087 0.7924 0.1356 1.0000\n C C12 1.0000 0.8913 0.2924 0.3644 1.0000\n C C13 1.0000 0.8913 0.7924 0.1356 1.0000\n C C14 1.0000 0.6087 0.2924 0.3644 1.0000\n C C15 1.0000 0.3913 0.2076 0.8644 1.0000\n C C16 1.0000 0.1087 0.7076 0.6356 1.0000\n Sn Sn1 1.0000 0.4967 0.2426 0.5043 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 5 and 19 that are 0.4500 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_LiEr(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiEr(WO4)2\n_chemical_formula_sum 'Li2 Er2 W4 O16'\n_cell_volume 301.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2471 0.5000 0.7500 1\n Li Li1 1 0.7529 0.5000 0.2500 1\n Er Er2 1 0.6852 0.0000 0.7500 1\n Er Er3 1 0.3148 0.0000 0.2500 1\n W W4 1 0.1768 0.2356 0.5139 1\n W W5 1 0.8232 0.7644 0.4861 1\n W W6 1 0.1768 0.7644 0.9861 1\n W W7 1 0.8232 0.2356 0.0139 1\n O O8 1 0.6276 0.7890 0.6099 1\n O O9 1 0.3724 0.2110 0.3901 1\n O O10 1 0.6276 0.2110 0.8901 1\n O O11 1 0.3724 0.7890 0.1099 1\n O O12 1 0.3726 0.2704 0.6360 1\n O O13 1 0.6274 0.7296 0.3640 1\n O O14 1 0.3726 0.7296 0.8640 1\n O O15 1 0.6274 0.2704 0.1360 1\n O O16 1 0.0848 0.8500 0.6123 1\n O O17 1 0.9152 0.1500 0.3877 1\n O O18 1 0.0848 0.1500 0.8877 1\n O O19 1 0.9152 0.8500 0.1123 1\n O O20 1 0.8900 0.3502 0.5976 1\n O O21 1 0.1100 0.6498 0.4024 1\n O O22 1 0.8900 0.6498 0.9024 1\n O O23 1 0.1100 0.3502 0.0976 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Er2W4O16N\n_chemical_formula_sum \"Li2 Er2 W4 O16 N1\"\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2471 0.5000 0.7500 1.0000\n Li Li2 1.0000 0.7529 0.5000 0.2500 1.0000\n Er Er1 1.0000 0.6852 0.0000 0.7500 1.0000\n Er Er2 1.0000 0.3148 0.0000 0.2500 1.0000\n W W1 1.0000 0.1768 0.2356 0.5139 1.0000\n W W2 1.0000 0.8232 0.7644 0.4861 1.0000\n W W3 1.0000 0.1768 0.7644 0.9861 1.0000\n W W4 1.0000 0.8232 0.2356 0.0139 1.0000\n O O1 1.0000 0.6276 0.7890 0.6099 1.0000\n O O2 1.0000 0.3724 0.2110 0.3901 1.0000\n O O3 1.0000 0.6276 0.2110 0.8901 1.0000\n O O4 1.0000 0.3724 0.7890 0.1099 1.0000\n O O5 1.0000 0.3726 0.2704 0.6360 1.0000\n O O6 1.0000 0.6274 0.7296 0.3640 1.0000\n O O7 1.0000 0.3726 0.7296 0.8640 1.0000\n O O8 1.0000 0.6274 0.2704 0.1360 1.0000\n O O9 1.0000 0.0848 0.8500 0.6123 1.0000\n O O10 1.0000 0.9152 0.1500 0.3877 1.0000\n O O11 1.0000 0.0848 0.1500 0.8877 1.0000\n O O12 1.0000 0.9152 0.8500 0.1123 1.0000\n O O13 1.0000 0.8900 0.3502 0.5976 1.0000\n O O14 1.0000 0.1100 0.6498 0.4024 1.0000\n O O15 1.0000 0.8900 0.6498 0.9024 1.0000\n O O16 1.0000 0.1100 0.3502 0.0976 1.0000\n N N1 1.0000 0.8336 0.7741 0.4440 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 1 and 2 that are 2.5600 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba4Li2(CdP2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Li2(CdP2)3\n_chemical_formula_sum 'Ba8 Li4 Cd6 P12'\n_cell_volume 769.0647\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9838 0.0162 0.3777 1\n Ba Ba1 1 0.0162 0.9838 0.6223 1\n Ba Ba2 1 0.9838 0.0162 0.1223 1\n Ba Ba3 1 0.0162 0.9838 0.8777 1\n Ba Ba4 1 0.8284 0.1716 0.9316 1\n Ba Ba5 1 0.1716 0.8284 0.0684 1\n Ba Ba6 1 0.8284 0.1716 0.5684 1\n Ba Ba7 1 0.1716 0.8284 0.4316 1\n Li Li8 1 0.8492 0.1508 0.2500 1\n Li Li9 1 0.1508 0.8492 0.7500 1\n Li Li10 1 0.5630 0.4370 0.2500 1\n Li Li11 1 0.4370 0.5630 0.7500 1\n Cd Cd12 1 0.3495 0.6505 0.3743 1\n Cd Cd13 1 0.6505 0.3495 0.6257 1\n Cd Cd14 1 0.3495 0.6505 0.1257 1\n Cd Cd15 1 0.6505 0.3495 0.8743 1\n Cd Cd16 1 0.7039 0.2961 0.2500 1\n Cd Cd17 1 0.2961 0.7039 0.7500 1\n P P18 1 0.7805 0.2195 0.3815 1\n P P19 1 0.2195 0.7805 0.6185 1\n P P20 1 0.7805 0.2195 0.1185 1\n P P21 1 0.2195 0.7805 0.8815 1\n P P22 1 0.5558 0.4442 0.4888 1\n P P23 1 0.4442 0.5558 0.5112 1\n P P24 1 0.5558 0.4442 0.0112 1\n P P25 1 0.4442 0.5558 0.9888 1\n P P26 1 0.4303 0.5697 0.2500 1\n P P27 1 0.5697 0.4303 0.7500 1\n P P28 1 0.1203 0.8797 0.2500 1\n P P29 1 0.8797 0.1203 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Li4Cd6P12Tm\n_chemical_formula_sum \"Ba8 Li4 Cd6 P12 Tm1\"\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9838 0.0162 0.3777 1.0000\n Ba Ba2 1.0000 0.0162 0.9838 0.6223 1.0000\n Ba Ba3 1.0000 0.9838 0.0162 0.1223 1.0000\n Ba Ba4 1.0000 0.0162 0.9838 0.8777 1.0000\n Ba Ba5 1.0000 0.8284 0.1716 0.9316 1.0000\n Ba Ba6 1.0000 0.1716 0.8284 0.0684 1.0000\n Ba Ba7 1.0000 0.8284 0.1716 0.5684 1.0000\n Ba Ba8 1.0000 0.1716 0.8284 0.4316 1.0000\n Li Li1 1.0000 0.8492 0.1508 0.2500 1.0000\n Li Li2 1.0000 0.1508 0.8492 0.7500 1.0000\n Li Li3 1.0000 0.5630 0.4370 0.2500 1.0000\n Li Li4 1.0000 0.4370 0.5630 0.7500 1.0000\n Cd Cd1 1.0000 0.3495 0.6505 0.3743 1.0000\n Cd Cd2 1.0000 0.6505 0.3495 0.6257 1.0000\n Cd Cd3 1.0000 0.3495 0.6505 0.1257 1.0000\n Cd Cd4 1.0000 0.6505 0.3495 0.8743 1.0000\n Cd Cd5 1.0000 0.7039 0.2961 0.2500 1.0000\n Cd Cd6 1.0000 0.2961 0.7039 0.7500 1.0000\n P P1 1.0000 0.7805 0.2195 0.3815 1.0000\n P P2 1.0000 0.2195 0.7805 0.6185 1.0000\n P P3 1.0000 0.7805 0.2195 0.1185 1.0000\n P P4 1.0000 0.2195 0.7805 0.8815 1.0000\n P P5 1.0000 0.5558 0.4442 0.4888 1.0000\n P P6 1.0000 0.4442 0.5558 0.5112 1.0000\n P P7 1.0000 0.5558 0.4442 0.0112 1.0000\n P P8 1.0000 0.4442 0.5558 0.9888 1.0000\n P P9 1.0000 0.4303 0.5697 0.2500 1.0000\n P P10 1.0000 0.5697 0.4303 0.7500 1.0000\n P P11 1.0000 0.1203 0.8797 0.2500 1.0000\n P P12 1.0000 0.8797 0.1203 0.7500 1.0000\n Tm Tm1 1.0000 0.1329 0.8671 0.5620 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 8 and 6 that are 3.1000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_RbBaPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaPS4\n_chemical_formula_sum 'Rb4 Ba4 P4 S16'\n_cell_volume 818.4648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.8458 0.9157 1\n Rb Rb1 1 0.2500 0.6542 0.4157 1\n Rb Rb2 1 0.7500 0.1542 0.0843 1\n Rb Rb3 1 0.7500 0.3458 0.5843 1\n Ba Ba4 1 0.2500 0.3944 0.8510 1\n Ba Ba5 1 0.2500 0.1056 0.3510 1\n Ba Ba6 1 0.7500 0.6056 0.1490 1\n Ba Ba7 1 0.7500 0.8944 0.6490 1\n P P8 1 0.2500 0.1074 0.6841 1\n P P9 1 0.2500 0.3926 0.1841 1\n P P10 1 0.7500 0.8926 0.3159 1\n P P11 1 0.7500 0.6074 0.8159 1\n S S12 1 0.4945 0.1154 0.7841 1\n S S13 1 0.0055 0.3846 0.2841 1\n S S14 1 0.9945 0.8846 0.2159 1\n S S15 1 0.5055 0.6154 0.7159 1\n S S16 1 0.5055 0.8846 0.2159 1\n S S17 1 0.9945 0.6154 0.7159 1\n S S18 1 0.0055 0.1154 0.7841 1\n S S19 1 0.4945 0.3846 0.2841 1\n S S20 1 0.2500 0.2714 0.5815 1\n S S21 1 0.2500 0.2286 0.0815 1\n S S22 1 0.7500 0.7286 0.4185 1\n S S23 1 0.7500 0.7714 0.9185 1\n S S24 1 0.2500 0.9363 0.5902 1\n S S25 1 0.2500 0.5637 0.0902 1\n S S26 1 0.7500 0.0637 0.4098 1\n S S27 1 0.7500 0.4363 0.9098 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Ba4P4S16Th\n_chemical_formula_sum \"Rb4 Ba4 P4 S16 Th1\"\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.8458 0.9157 1.0000\n Rb Rb2 1.0000 0.2500 0.6542 0.4157 1.0000\n Rb Rb3 1.0000 0.7500 0.1542 0.0843 1.0000\n Rb Rb4 1.0000 0.7500 0.3458 0.5843 1.0000\n Ba Ba1 1.0000 0.2500 0.3944 0.8510 1.0000\n Ba Ba2 1.0000 0.2500 0.1056 0.3510 1.0000\n Ba Ba3 1.0000 0.7500 0.6056 0.1490 1.0000\n Ba Ba4 1.0000 0.7500 0.8944 0.6490 1.0000\n P P1 1.0000 0.2500 0.1074 0.6841 1.0000\n P P2 1.0000 0.2500 0.3926 0.1841 1.0000\n P P3 1.0000 0.7500 0.8926 0.3159 1.0000\n P P4 1.0000 0.7500 0.6074 0.8159 1.0000\n S S1 1.0000 0.4945 0.1154 0.7841 1.0000\n S S2 1.0000 0.0055 0.3846 0.2841 1.0000\n S S3 1.0000 0.9945 0.8846 0.2159 1.0000\n S S4 1.0000 0.5055 0.6154 0.7159 1.0000\n S S5 1.0000 0.5055 0.8846 0.2159 1.0000\n S S6 1.0000 0.9945 0.6154 0.7159 1.0000\n S S7 1.0000 0.0055 0.1154 0.7841 1.0000\n S S8 1.0000 0.4945 0.3846 0.2841 1.0000\n S S9 1.0000 0.2500 0.2714 0.5815 1.0000\n S S10 1.0000 0.2500 0.2286 0.0815 1.0000\n S S11 1.0000 0.7500 0.7286 0.4185 1.0000\n S S12 1.0000 0.7500 0.7714 0.9185 1.0000\n S S13 1.0000 0.2500 0.9363 0.5902 1.0000\n S S14 1.0000 0.2500 0.5637 0.0902 1.0000\n S S15 1.0000 0.7500 0.0637 0.4098 1.0000\n S S16 1.0000 0.7500 0.4363 0.9098 1.0000\n Th Th1 1.0000 0.4266 0.2833 0.4951 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 5 and 12 that are 3.9500 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_RbInTe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe3O8\n_chemical_formula_sum 'Rb2 In2 Te6 O16'\n_cell_volume 477.8020\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8391 0.1193 0.1669 1\n Rb Rb1 1 0.1609 0.8807 0.8331 1\n In In2 1 0.5000 0.5000 0.0000 1\n In In3 1 0.0000 0.5000 0.5000 1\n Te Te4 1 0.2222 0.9921 0.4188 1\n Te Te5 1 0.7778 0.0079 0.5812 1\n Te Te6 1 0.0698 0.6772 0.1496 1\n Te Te7 1 0.9302 0.3228 0.8504 1\n Te Te8 1 0.5165 0.5260 0.3353 1\n Te Te9 1 0.4835 0.4740 0.6647 1\n O O10 1 0.1861 0.7389 0.4167 1\n O O11 1 0.8139 0.2611 0.5833 1\n O O12 1 0.2400 0.9326 0.2301 1\n O O13 1 0.7600 0.0674 0.7699 1\n O O14 1 0.8876 0.9692 0.3961 1\n O O15 1 0.1124 0.0308 0.6039 1\n O O16 1 0.2704 0.6790 0.0171 1\n O O17 1 0.7296 0.3210 0.9829 1\n O O18 1 0.8227 0.7359 0.0770 1\n O O19 1 0.1773 0.2641 0.9230 1\n O O20 1 0.3901 0.4263 0.1742 1\n O O21 1 0.6099 0.5737 0.8258 1\n O O22 1 0.2487 0.3700 0.4073 1\n O O23 1 0.7513 0.6300 0.5927 1\n O O24 1 0.7302 0.3906 0.3452 1\n O O25 1 0.2698 0.6094 0.6548 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2In2Te6O16Ag\n_chemical_formula_sum \"Rb2 In2 Te6 O16 Ag1\"\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8391 0.1193 0.1669 1.0000\n Rb Rb2 1.0000 0.1609 0.8807 0.8331 1.0000\n In In1 1.0000 0.5000 0.5000 0.0000 1.0000\n In In2 1.0000 0.0000 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.2222 0.9921 0.4188 1.0000\n Te Te2 1.0000 0.7778 0.0079 0.5812 1.0000\n Te Te3 1.0000 0.0698 0.6772 0.1496 1.0000\n Te Te4 1.0000 0.9302 0.3228 0.8504 1.0000\n Te Te5 1.0000 0.5165 0.5260 0.3353 1.0000\n Te Te6 1.0000 0.4835 0.4740 0.6647 1.0000\n O O1 1.0000 0.1861 0.7389 0.4167 1.0000\n O O2 1.0000 0.8139 0.2611 0.5833 1.0000\n O O3 1.0000 0.2400 0.9326 0.2301 1.0000\n O O4 1.0000 0.7600 0.0674 0.7699 1.0000\n O O5 1.0000 0.8876 0.9692 0.3961 1.0000\n O O6 1.0000 0.1124 0.0308 0.6039 1.0000\n O O7 1.0000 0.2704 0.6790 0.0171 1.0000\n O O8 1.0000 0.7296 0.3210 0.9829 1.0000\n O O9 1.0000 0.8227 0.7359 0.0770 1.0000\n O O10 1.0000 0.1773 0.2641 0.9230 1.0000\n O O11 1.0000 0.3901 0.4263 0.1742 1.0000\n O O12 1.0000 0.6099 0.5737 0.8258 1.0000\n O O13 1.0000 0.2487 0.3700 0.4073 1.0000\n O O14 1.0000 0.7513 0.6300 0.5927 1.0000\n O O15 1.0000 0.7302 0.3906 0.3452 1.0000\n O O16 1.0000 0.2698 0.6094 0.6548 1.0000\n Ag Ag1 1.0000 0.5687 0.3675 0.4446 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 18 and 2 that are 0.8200 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_PWO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PWO5\n_chemical_formula_sum 'P4 W4 O20'\n_cell_volume 415.1332\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.7500 0.9722 0.1558 1\n P P1 1 0.2500 0.0278 0.8442 1\n P P2 1 0.7500 0.5278 0.6558 1\n P P3 1 0.2500 0.4722 0.3442 1\n W W4 1 0.7500 0.3280 0.9383 1\n W W5 1 0.2500 0.6720 0.0617 1\n W W6 1 0.7500 0.1720 0.4383 1\n W W7 1 0.2500 0.8280 0.5617 1\n O O8 1 0.7500 0.3291 0.5886 1\n O O9 1 0.2500 0.6709 0.4114 1\n O O10 1 0.7500 0.1709 0.0886 1\n O O11 1 0.2500 0.8291 0.9114 1\n O O12 1 0.7500 0.0087 0.2877 1\n O O13 1 0.2500 0.9913 0.7123 1\n O O14 1 0.7500 0.4913 0.7877 1\n O O15 1 0.2500 0.5087 0.2123 1\n O O16 1 0.4828 0.3491 0.3735 1\n O O17 1 0.9828 0.6509 0.6265 1\n O O18 1 0.5172 0.6509 0.6265 1\n O O19 1 0.0172 0.3491 0.3735 1\n O O20 1 0.5172 0.8491 0.1265 1\n O O21 1 0.0172 0.1509 0.8735 1\n O O22 1 0.4828 0.1509 0.8735 1\n O O23 1 0.9828 0.8491 0.1265 1\n O O24 1 0.5000 0.0000 0.5000 1\n O O25 1 0.0000 0.0000 0.5000 1\n O O26 1 0.5000 0.5000 0.0000 1\n O O27 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural P4W4O20Al\n_chemical_formula_sum \"P4 W4 O20 Al1\"\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.7500 0.9722 0.1558 1.0000\n P P2 1.0000 0.2500 0.0278 0.8442 1.0000\n P P3 1.0000 0.7500 0.5278 0.6558 1.0000\n P P4 1.0000 0.2500 0.4722 0.3442 1.0000\n W W1 1.0000 0.7500 0.3280 0.9383 1.0000\n W W2 1.0000 0.2500 0.6720 0.0617 1.0000\n W W3 1.0000 0.7500 0.1720 0.4383 1.0000\n W W4 1.0000 0.2500 0.8280 0.5617 1.0000\n O O1 1.0000 0.7500 0.3291 0.5886 1.0000\n O O2 1.0000 0.2500 0.6709 0.4114 1.0000\n O O3 1.0000 0.7500 0.1709 0.0886 1.0000\n O O4 1.0000 0.2500 0.8291 0.9114 1.0000\n O O5 1.0000 0.7500 0.0087 0.2877 1.0000\n O O6 1.0000 0.2500 0.9913 0.7123 1.0000\n O O7 1.0000 0.7500 0.4913 0.7877 1.0000\n O O8 1.0000 0.2500 0.5087 0.2123 1.0000\n O O9 1.0000 0.4828 0.3491 0.3735 1.0000\n O O10 1.0000 0.9828 0.6509 0.6265 1.0000\n O O11 1.0000 0.5172 0.6509 0.6265 1.0000\n O O12 1.0000 0.0172 0.3491 0.3735 1.0000\n O O13 1.0000 0.5172 0.8491 0.1265 1.0000\n O O14 1.0000 0.0172 0.1509 0.8735 1.0000\n O O15 1.0000 0.4828 0.1509 0.8735 1.0000\n O O16 1.0000 0.9828 0.8491 0.1265 1.0000\n O O17 1.0000 0.5000 0.0000 0.5000 1.0000\n O O18 1.0000 0.0000 0.0000 0.5000 1.0000\n O O19 1.0000 0.5000 0.5000 0.0000 1.0000\n O O20 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.6401 0.5859 0.6420 1.0000\n" + }, + { + "action_prompt": "Insert Cr between atoms at indices 21 and 1 that are 2.8000 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd3GaFeSe7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3GaFeSe7\n_chemical_formula_sum 'Nd6 Ga2 Fe2 Se14'\n_cell_volume 607.3893\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.8211 0.1587 0.7822 1\n Nd Nd1 1 0.8193 0.2175 0.3737 1\n Nd Nd2 1 0.8212 0.6245 0.8442 1\n Nd Nd3 1 0.3211 0.8413 0.2178 1\n Nd Nd4 1 0.3193 0.7825 0.6263 1\n Nd Nd5 1 0.3212 0.3755 0.1558 1\n Ga Ga6 1 0.9003 0.6667 0.3338 1\n Ga Ga7 1 0.4003 0.3333 0.6662 1\n Fe Fe8 1 0.5092 0.9976 0.9952 1\n Fe Fe9 1 0.0092 0.0024 0.0048 1\n Se Se10 1 0.5496 0.4347 0.9141 1\n Se Se11 1 0.5491 0.0869 0.5209 1\n Se Se12 1 0.5499 0.4790 0.5658 1\n Se Se13 1 0.0496 0.5653 0.0859 1\n Se Se14 1 0.0491 0.9131 0.4791 1\n Se Se15 1 0.0499 0.5210 0.4342 1\n Se Se16 1 0.5309 0.6665 0.3337 1\n Se Se17 1 0.0309 0.3335 0.6663 1\n Se Se18 1 0.7433 0.8655 0.7642 1\n Se Se19 1 0.7444 0.2360 0.1011 1\n Se Se20 1 0.7426 0.8997 0.1351 1\n Se Se21 1 0.2433 0.1345 0.2358 1\n Se Se22 1 0.2444 0.7640 0.8989 1\n Se Se23 1 0.2426 0.1003 0.8649 1\n", + "output": "data_image0\n_chemical_formula_structural Nd6Ga2Fe2Se14Cr\n_chemical_formula_sum \"Nd6 Ga2 Fe2 Se14 Cr1\"\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.8211 0.1587 0.7822 1.0000\n Nd Nd2 1.0000 0.8193 0.2175 0.3737 1.0000\n Nd Nd3 1.0000 0.8212 0.6245 0.8442 1.0000\n Nd Nd4 1.0000 0.3211 0.8413 0.2178 1.0000\n Nd Nd5 1.0000 0.3193 0.7825 0.6263 1.0000\n Nd Nd6 1.0000 0.3212 0.3755 0.1558 1.0000\n Ga Ga1 1.0000 0.9003 0.6667 0.3338 1.0000\n Ga Ga2 1.0000 0.4003 0.3333 0.6662 1.0000\n Fe Fe1 1.0000 0.5092 0.9976 0.9952 1.0000\n Fe Fe2 1.0000 0.0092 0.0024 0.0048 1.0000\n Se Se1 1.0000 0.5496 0.4347 0.9141 1.0000\n Se Se2 1.0000 0.5491 0.0869 0.5209 1.0000\n Se Se3 1.0000 0.5499 0.4790 0.5658 1.0000\n Se Se4 1.0000 0.0496 0.5653 0.0859 1.0000\n Se Se5 1.0000 0.0491 0.9131 0.4791 1.0000\n Se Se6 1.0000 0.0499 0.5210 0.4342 1.0000\n Se Se7 1.0000 0.5309 0.6665 0.3337 1.0000\n Se Se8 1.0000 0.0309 0.3335 0.6663 1.0000\n Se Se9 1.0000 0.7433 0.8655 0.7642 1.0000\n Se Se10 1.0000 0.7444 0.2360 0.1011 1.0000\n Se Se11 1.0000 0.7426 0.8997 0.1351 1.0000\n Se Se12 1.0000 0.2433 0.1345 0.2358 1.0000\n Se Se13 1.0000 0.2444 0.7640 0.8989 1.0000\n Se Se14 1.0000 0.2426 0.1003 0.8649 1.0000\n Cr Cr1 1.0000 0.6517 0.1933 0.3336 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 1 and 28 that are 3.0100 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Al5Re24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al5Re24\n_chemical_formula_sum 'Al5 Re24'\n_cell_volume 446.1719\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0000 0.0000 0.0000 1\n Al Al1 1 0.6410 0.0000 0.0000 1\n Al Al2 1 0.0000 0.6410 0.0000 1\n Al Al3 1 0.0000 0.0000 0.6410 1\n Al Al4 1 0.3590 0.3590 0.3590 1\n Re Re5 1 0.3985 0.6804 0.0000 1\n Re Re6 1 0.7182 0.3196 0.3196 1\n Re Re7 1 0.3985 0.0000 0.6804 1\n Re Re8 1 0.6804 0.3985 0.0000 1\n Re Re9 1 0.0000 0.3985 0.6804 1\n Re Re10 1 0.3196 0.7182 0.3196 1\n Re Re11 1 0.3196 0.3196 0.7182 1\n Re Re12 1 0.0000 0.6804 0.3985 1\n Re Re13 1 0.6804 0.0000 0.3985 1\n Re Re14 1 0.6015 0.6015 0.2818 1\n Re Re15 1 0.2818 0.6015 0.6015 1\n Re Re16 1 0.6015 0.2818 0.6015 1\n Re Re17 1 0.3749 0.1916 0.0000 1\n Re Re18 1 0.1833 0.8084 0.8084 1\n Re Re19 1 0.3749 0.0000 0.1916 1\n Re Re20 1 0.1916 0.3749 0.0000 1\n Re Re21 1 0.0000 0.3749 0.1916 1\n Re Re22 1 0.8084 0.1833 0.8084 1\n Re Re23 1 0.8084 0.8084 0.1833 1\n Re Re24 1 0.0000 0.1916 0.3749 1\n Re Re25 1 0.1916 0.0000 0.3749 1\n Re Re26 1 0.6251 0.6251 0.8167 1\n Re Re27 1 0.8167 0.6251 0.6251 1\n Re Re28 1 0.6251 0.8167 0.6251 1\n", + "output": "data_image0\n_chemical_formula_structural Al5Re24Sc\n_chemical_formula_sum \"Al5 Re24 Sc1\"\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.6410 0.0000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.6410 0.0000 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.6410 1.0000\n Al Al5 1.0000 0.3590 0.3590 0.3590 1.0000\n Re Re1 1.0000 0.3985 0.6804 0.0000 1.0000\n Re Re2 1.0000 0.7182 0.3196 0.3196 1.0000\n Re Re3 1.0000 0.3985 0.0000 0.6804 1.0000\n Re Re4 1.0000 0.6804 0.3985 0.0000 1.0000\n Re Re5 1.0000 0.0000 0.3985 0.6804 1.0000\n Re Re6 1.0000 0.3196 0.7182 0.3196 1.0000\n Re Re7 1.0000 0.3196 0.3196 0.7182 1.0000\n Re Re8 1.0000 0.0000 0.6804 0.3985 1.0000\n Re Re9 1.0000 0.6804 0.0000 0.3985 1.0000\n Re Re10 1.0000 0.6015 0.6015 0.2818 1.0000\n Re Re11 1.0000 0.2818 0.6015 0.6015 1.0000\n Re Re12 1.0000 0.6015 0.2818 0.6015 1.0000\n Re Re13 1.0000 0.3749 0.1916 0.0000 1.0000\n Re Re14 1.0000 0.1833 0.8084 0.8084 1.0000\n Re Re15 1.0000 0.3749 0.0000 0.1916 1.0000\n Re Re16 1.0000 0.1916 0.3749 0.0000 1.0000\n Re Re17 1.0000 0.0000 0.3749 0.1916 1.0000\n Re Re18 1.0000 0.8084 0.1833 0.8084 1.0000\n Re Re19 1.0000 0.8084 0.8084 0.1833 1.0000\n Re Re20 1.0000 0.0000 0.1916 0.3749 1.0000\n Re Re21 1.0000 0.1916 0.0000 0.3749 1.0000\n Re Re22 1.0000 0.6251 0.6251 0.8167 1.0000\n Re Re23 1.0000 0.8167 0.6251 0.6251 1.0000\n Re Re24 1.0000 0.6251 0.8167 0.6251 1.0000\n Sc Sc1 1.0000 0.6343 0.3440 0.2633 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 12 and 8 that are 3.2500 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_TiZn(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn(OF)6\n_chemical_formula_sum 'Ti2 Zn2 O12 F12'\n_cell_volume 403.6404\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.0000 0.5000 1\n Ti Ti1 1 0.5000 0.5000 0.0000 1\n Zn Zn2 1 0.0000 0.5000 0.5000 1\n Zn Zn3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.1760 0.5909 0.3202 1\n O O5 1 0.1760 0.0909 0.1798 1\n O O6 1 0.8240 0.4091 0.6798 1\n O O7 1 0.8240 0.9091 0.8202 1\n O O8 1 0.9133 0.7352 0.5388 1\n O O9 1 0.9133 0.2352 0.9612 1\n O O10 1 0.0867 0.2648 0.4612 1\n O O11 1 0.0867 0.7648 0.0388 1\n O O12 1 0.2595 0.5294 0.6407 1\n O O13 1 0.2595 0.0294 0.8593 1\n O O14 1 0.7405 0.4706 0.3593 1\n O O15 1 0.7405 0.9706 0.1407 1\n F F16 1 0.5503 0.7697 0.5501 1\n F F17 1 0.5503 0.2697 0.9499 1\n F F18 1 0.4497 0.2303 0.4499 1\n F F19 1 0.4497 0.7303 0.0501 1\n F F20 1 0.3244 0.8973 0.3366 1\n F F21 1 0.3244 0.3973 0.1634 1\n F F22 1 0.6756 0.1027 0.6634 1\n F F23 1 0.6756 0.6027 0.8366 1\n F F24 1 0.2316 0.9593 0.6171 1\n F F25 1 0.2316 0.4593 0.8829 1\n F F26 1 0.7684 0.0407 0.3829 1\n F F27 1 0.7684 0.5407 0.1171 1\n", + "output": "data_image0\n_chemical_formula_structural Ti2Zn2O12F12Np\n_chemical_formula_sum \"Ti2 Zn2 O12 F12 Np1\"\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.1760 0.5909 0.3202 1.0000\n O O2 1.0000 0.1760 0.0909 0.1798 1.0000\n O O3 1.0000 0.8240 0.4091 0.6798 1.0000\n O O4 1.0000 0.8240 0.9091 0.8202 1.0000\n O O5 1.0000 0.9133 0.7352 0.5388 1.0000\n O O6 1.0000 0.9133 0.2352 0.9612 1.0000\n O O7 1.0000 0.0867 0.2648 0.4612 1.0000\n O O8 1.0000 0.0867 0.7648 0.0388 1.0000\n O O9 1.0000 0.2595 0.5294 0.6407 1.0000\n O O10 1.0000 0.2595 0.0294 0.8593 1.0000\n O O11 1.0000 0.7405 0.4706 0.3593 1.0000\n O O12 1.0000 0.7405 0.9706 0.1407 1.0000\n F F1 1.0000 0.5503 0.7697 0.5501 1.0000\n F F2 1.0000 0.5503 0.2697 0.9499 1.0000\n F F3 1.0000 0.4497 0.2303 0.4499 1.0000\n F F4 1.0000 0.4497 0.7303 0.0501 1.0000\n F F5 1.0000 0.3244 0.8973 0.3366 1.0000\n F F6 1.0000 0.3244 0.3973 0.1634 1.0000\n F F7 1.0000 0.6756 0.1027 0.6634 1.0000\n F F8 1.0000 0.6756 0.6027 0.8366 1.0000\n F F9 1.0000 0.2316 0.9593 0.6171 1.0000\n F F10 1.0000 0.2316 0.4593 0.8829 1.0000\n F F11 1.0000 0.7684 0.0407 0.3829 1.0000\n F F12 1.0000 0.7684 0.5407 0.1171 1.0000\n Np Np1 1.0000 0.7857 0.6951 0.5587 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 9 and 14 that are 6.4300 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_CdC4S2(NO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdC4S2(NO)4\n_chemical_formula_sum 'Cd2 C8 S4 N8 O8'\n_cell_volume 638.4084\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.8831 0.5000 0.5000 1\n Cd Cd1 1 0.1169 0.0000 0.0000 1\n C C2 1 0.3479 0.3492 0.6408 1\n C C3 1 0.3479 0.6508 0.3592 1\n C C4 1 0.6521 0.8492 0.8592 1\n C C5 1 0.6521 0.1508 0.1408 1\n C C6 1 0.8884 0.8256 0.6298 1\n C C7 1 0.8884 0.1744 0.3702 1\n C C8 1 0.1116 0.3256 0.8702 1\n C C9 1 0.1116 0.6744 0.1298 1\n S S10 1 0.3944 0.3175 0.5498 1\n S S11 1 0.3944 0.6825 0.4502 1\n S S12 1 0.6056 0.8175 0.9502 1\n S S13 1 0.6056 0.1825 0.0498 1\n N N14 1 0.4093 0.4440 0.6950 1\n N N15 1 0.4093 0.5560 0.3050 1\n N N16 1 0.5907 0.9440 0.8050 1\n N N17 1 0.5907 0.0560 0.1950 1\n N N18 1 0.2119 0.2882 0.6993 1\n N N19 1 0.2119 0.7118 0.3007 1\n N N20 1 0.7881 0.7882 0.8007 1\n N N21 1 0.7881 0.2118 0.1993 1\n O O22 1 0.8182 0.7041 0.6059 1\n O O23 1 0.8182 0.2959 0.3941 1\n O O24 1 0.1818 0.2041 0.8941 1\n O O25 1 0.1818 0.7959 0.1059 1\n O O26 1 0.9572 0.9468 0.6518 1\n O O27 1 0.9572 0.0532 0.3482 1\n O O28 1 0.0428 0.4468 0.8482 1\n O O29 1 0.0428 0.5532 0.1518 1\n", + "output": "data_image0\n_chemical_formula_structural Cd2C8S4N8O8Nh\n_chemical_formula_sum \"Cd2 C8 S4 N8 O8 Nh1\"\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.8831 0.5000 0.5000 1.0000\n Cd Cd2 1.0000 0.1169 0.0000 0.0000 1.0000\n C C1 1.0000 0.3479 0.3492 0.6408 1.0000\n C C2 1.0000 0.3479 0.6508 0.3592 1.0000\n C C3 1.0000 0.6521 0.8492 0.8592 1.0000\n C C4 1.0000 0.6521 0.1508 0.1408 1.0000\n C C5 1.0000 0.8884 0.8256 0.6298 1.0000\n C C6 1.0000 0.8884 0.1744 0.3702 1.0000\n C C7 1.0000 0.1116 0.3256 0.8702 1.0000\n C C8 1.0000 0.1116 0.6744 0.1298 1.0000\n S S1 1.0000 0.3944 0.3175 0.5498 1.0000\n S S2 1.0000 0.3944 0.6825 0.4502 1.0000\n S S3 1.0000 0.6056 0.8175 0.9502 1.0000\n S S4 1.0000 0.6056 0.1825 0.0498 1.0000\n N N1 1.0000 0.4093 0.4440 0.6950 1.0000\n N N2 1.0000 0.4093 0.5560 0.3050 1.0000\n N N3 1.0000 0.5907 0.9440 0.8050 1.0000\n N N4 1.0000 0.5907 0.0560 0.1950 1.0000\n N N5 1.0000 0.2119 0.2882 0.6993 1.0000\n N N6 1.0000 0.2119 0.7118 0.3007 1.0000\n N N7 1.0000 0.7881 0.7882 0.8007 1.0000\n N N8 1.0000 0.7881 0.2118 0.1993 1.0000\n O O1 1.0000 0.8182 0.7041 0.6059 1.0000\n O O2 1.0000 0.8182 0.2959 0.3941 1.0000\n O O3 1.0000 0.1818 0.2041 0.8941 1.0000\n O O4 1.0000 0.1818 0.7959 0.1059 1.0000\n O O5 1.0000 0.9572 0.9468 0.6518 1.0000\n O O6 1.0000 0.9572 0.0532 0.3482 1.0000\n O O7 1.0000 0.0428 0.4468 0.8482 1.0000\n O O8 1.0000 0.0428 0.5532 0.1518 1.0000\n Nh Nh1 1.0000 0.2903 0.5360 0.4692 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 10 and 4 that are 1.2100 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Y3Te3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Te3N\n_chemical_formula_sum 'Y12 Te12 N4'\n_cell_volume 798.9635\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0239 0.6021 0.1377 1\n Y Y1 1 0.5239 0.3979 0.3623 1\n Y Y2 1 0.9761 0.3979 0.8623 1\n Y Y3 1 0.4761 0.6021 0.6377 1\n Y Y4 1 0.4122 0.8382 0.2054 1\n Y Y5 1 0.9122 0.1618 0.2946 1\n Y Y6 1 0.5878 0.1618 0.7946 1\n Y Y7 1 0.0878 0.8382 0.7054 1\n Y Y8 1 0.7093 0.7660 0.3473 1\n Y Y9 1 0.2093 0.2340 0.1527 1\n Y Y10 1 0.2907 0.2340 0.6527 1\n Y Y11 1 0.7907 0.7660 0.8473 1\n Te Te12 1 0.9790 0.7778 0.4126 1\n Te Te13 1 0.4790 0.2222 0.0874 1\n Te Te14 1 0.0210 0.2222 0.5874 1\n Te Te15 1 0.5210 0.7778 0.9126 1\n Te Te16 1 0.2666 0.5081 0.3117 1\n Te Te17 1 0.7666 0.4919 0.1883 1\n Te Te18 1 0.7334 0.4919 0.6883 1\n Te Te19 1 0.2334 0.5081 0.8117 1\n Te Te20 1 0.3064 0.9539 0.4819 1\n Te Te21 1 0.8064 0.0461 0.0181 1\n Te Te22 1 0.6936 0.0461 0.5181 1\n Te Te23 1 0.1936 0.9539 0.9819 1\n N N24 1 0.5348 0.6731 0.3769 1\n N N25 1 0.0348 0.3269 0.1231 1\n N N26 1 0.4652 0.3269 0.6231 1\n N N27 1 0.9652 0.6731 0.8769 1\n", + "output": "data_image0\n_chemical_formula_structural Y12Te12N4Mg\n_chemical_formula_sum \"Y12 Te12 N4 Mg1\"\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0239 0.6021 0.1377 1.0000\n Y Y2 1.0000 0.5239 0.3979 0.3623 1.0000\n Y Y3 1.0000 0.9761 0.3979 0.8623 1.0000\n Y Y4 1.0000 0.4761 0.6021 0.6377 1.0000\n Y Y5 1.0000 0.4122 0.8382 0.2054 1.0000\n Y Y6 1.0000 0.9122 0.1618 0.2946 1.0000\n Y Y7 1.0000 0.5878 0.1618 0.7946 1.0000\n Y Y8 1.0000 0.0878 0.8382 0.7054 1.0000\n Y Y9 1.0000 0.7093 0.7660 0.3473 1.0000\n Y Y10 1.0000 0.2093 0.2340 0.1527 1.0000\n Y Y11 1.0000 0.2907 0.2340 0.6527 1.0000\n Y Y12 1.0000 0.7907 0.7660 0.8473 1.0000\n Te Te1 1.0000 0.9790 0.7778 0.4126 1.0000\n Te Te2 1.0000 0.4790 0.2222 0.0874 1.0000\n Te Te3 1.0000 0.0210 0.2222 0.5874 1.0000\n Te Te4 1.0000 0.5210 0.7778 0.9126 1.0000\n Te Te5 1.0000 0.2666 0.5081 0.3117 1.0000\n Te Te6 1.0000 0.7666 0.4919 0.1883 1.0000\n Te Te7 1.0000 0.7334 0.4919 0.6883 1.0000\n Te Te8 1.0000 0.2334 0.5081 0.8117 1.0000\n Te Te9 1.0000 0.3064 0.9539 0.4819 1.0000\n Te Te10 1.0000 0.8064 0.0461 0.0181 1.0000\n Te Te11 1.0000 0.6936 0.0461 0.5181 1.0000\n Te Te12 1.0000 0.1936 0.9539 0.9819 1.0000\n N N1 1.0000 0.5348 0.6731 0.3769 1.0000\n N N2 1.0000 0.0348 0.3269 0.1231 1.0000\n N N3 1.0000 0.4652 0.3269 0.6231 1.0000\n N N4 1.0000 0.9652 0.6731 0.8769 1.0000\n Mg Mg1 1.0000 0.3179 0.3690 0.5527 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 19 and 13 that are 3.2900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Hf9Re4As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf9Re4As\n_chemical_formula_sum 'Hf18 Re8 As2'\n_cell_volume 550.3842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.8085 0.6170 0.5498 1\n Hf Hf1 1 0.8085 0.1915 0.5498 1\n Hf Hf2 1 0.3830 0.1915 0.5498 1\n Hf Hf3 1 0.1915 0.3830 0.4502 1\n Hf Hf4 1 0.1915 0.8085 0.4502 1\n Hf Hf5 1 0.6170 0.8085 0.4502 1\n Hf Hf6 1 0.1915 0.3830 0.0498 1\n Hf Hf7 1 0.1915 0.8085 0.0498 1\n Hf Hf8 1 0.6170 0.8085 0.0498 1\n Hf Hf9 1 0.8085 0.6170 0.9502 1\n Hf Hf10 1 0.8085 0.1915 0.9502 1\n Hf Hf11 1 0.3830 0.1915 0.9502 1\n Hf Hf12 1 0.4557 0.9115 0.7500 1\n Hf Hf13 1 0.4557 0.5443 0.7500 1\n Hf Hf14 1 0.0885 0.5443 0.7500 1\n Hf Hf15 1 0.5443 0.0885 0.2500 1\n Hf Hf16 1 0.5443 0.4557 0.2500 1\n Hf Hf17 1 0.9115 0.4557 0.2500 1\n Re Re18 1 0.1102 0.2206 0.7500 1\n Re Re19 1 0.1102 0.8898 0.7500 1\n Re Re20 1 0.7794 0.8898 0.7500 1\n Re Re21 1 0.8898 0.7794 0.2500 1\n Re Re22 1 0.8898 0.1102 0.2500 1\n Re Re23 1 0.2206 0.1102 0.2500 1\n Re Re24 1 -0.0000 -0.0000 0.5000 1\n Re Re25 1 -0.0000 -0.0000 0.0000 1\n As As26 1 0.6667 0.3333 0.7500 1\n As As27 1 0.3333 0.6667 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Hf18Re8As2Si\n_chemical_formula_sum \"Hf18 Re8 As2 Si1\"\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.8085 0.6170 0.5498 1.0000\n Hf Hf2 1.0000 0.8085 0.1915 0.5498 1.0000\n Hf Hf3 1.0000 0.3830 0.1915 0.5498 1.0000\n Hf Hf4 1.0000 0.1915 0.3830 0.4502 1.0000\n Hf Hf5 1.0000 0.1915 0.8085 0.4502 1.0000\n Hf Hf6 1.0000 0.6170 0.8085 0.4502 1.0000\n Hf Hf7 1.0000 0.1915 0.3830 0.0498 1.0000\n Hf Hf8 1.0000 0.1915 0.8085 0.0498 1.0000\n Hf Hf9 1.0000 0.6170 0.8085 0.0498 1.0000\n Hf Hf10 1.0000 0.8085 0.6170 0.9502 1.0000\n Hf Hf11 1.0000 0.8085 0.1915 0.9502 1.0000\n Hf Hf12 1.0000 0.3830 0.1915 0.9502 1.0000\n Hf Hf13 1.0000 0.4557 0.9115 0.7500 1.0000\n Hf Hf14 1.0000 0.4557 0.5443 0.7500 1.0000\n Hf Hf15 1.0000 0.0885 0.5443 0.7500 1.0000\n Hf Hf16 1.0000 0.5443 0.0885 0.2500 1.0000\n Hf Hf17 1.0000 0.5443 0.4557 0.2500 1.0000\n Hf Hf18 1.0000 0.9115 0.4557 0.2500 1.0000\n Re Re1 1.0000 0.1102 0.2206 0.7500 1.0000\n Re Re2 1.0000 0.1102 0.8898 0.7500 1.0000\n Re Re3 1.0000 0.7794 0.8898 0.7500 1.0000\n Re Re4 1.0000 0.8898 0.7794 0.2500 1.0000\n Re Re5 1.0000 0.8898 0.1102 0.2500 1.0000\n Re Re6 1.0000 0.2206 0.1102 0.2500 1.0000\n Re Re7 1.0000 0.0000 0.0000 0.5000 1.0000\n Re Re8 1.0000 0.0000 0.0000 0.0000 1.0000\n As As1 1.0000 0.6667 0.3333 0.7500 1.0000\n As As2 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si1 1.0000 0.3311 0.6689 0.7500 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 4 and 14 that are 4.7400 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_HfNF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNF5\n_chemical_formula_sum 'Hf4 N4 F20'\n_cell_volume 514.2567\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.7556 0.7556 0.2468 1\n Hf Hf1 1 0.7444 0.7444 0.7468 1\n Hf Hf2 1 0.2444 0.2444 0.7532 1\n Hf Hf3 1 0.2556 0.2556 0.2532 1\n N N4 1 0.2725 0.7275 0.5000 1\n N N5 1 0.2275 0.7725 0.0000 1\n N N6 1 0.7275 0.2725 0.5000 1\n N N7 1 0.7725 0.2275 0.0000 1\n F F8 1 0.5030 0.5030 0.2457 1\n F F9 1 0.9970 0.9970 0.7457 1\n F F10 1 0.4970 0.4970 0.7543 1\n F F11 1 0.0030 0.0030 0.2543 1\n F F12 1 0.7461 0.7461 0.0024 1\n F F13 1 0.7539 0.7539 0.5024 1\n F F14 1 0.2539 0.2539 0.9976 1\n F F15 1 0.2461 0.2461 0.4976 1\n F F16 1 0.8766 0.6191 0.2713 1\n F F17 1 0.6234 0.8809 0.7713 1\n F F18 1 0.1234 0.3809 0.7287 1\n F F19 1 0.3766 0.1191 0.2287 1\n F F20 1 0.6191 0.8766 0.2713 1\n F F21 1 0.8809 0.6234 0.7713 1\n F F22 1 0.3809 0.1234 0.7287 1\n F F23 1 0.1191 0.3766 0.2287 1\n F F24 1 0.3634 0.6366 0.5000 1\n F F25 1 0.1366 0.8634 0.0000 1\n F F26 1 0.6366 0.3634 0.5000 1\n F F27 1 0.8634 0.1366 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hf4N4F20Md\n_chemical_formula_sum \"Hf4 N4 F20 Md1\"\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.7556 0.7556 0.2468 1.0000\n Hf Hf2 1.0000 0.7444 0.7444 0.7468 1.0000\n Hf Hf3 1.0000 0.2444 0.2444 0.7532 1.0000\n Hf Hf4 1.0000 0.2556 0.2556 0.2532 1.0000\n N N1 1.0000 0.2725 0.7275 0.5000 1.0000\n N N2 1.0000 0.2275 0.7725 0.0000 1.0000\n N N3 1.0000 0.7275 0.2725 0.5000 1.0000\n N N4 1.0000 0.7725 0.2275 0.0000 1.0000\n F F1 1.0000 0.5030 0.5030 0.2457 1.0000\n F F2 1.0000 0.9970 0.9970 0.7457 1.0000\n F F3 1.0000 0.4970 0.4970 0.7543 1.0000\n F F4 1.0000 0.0030 0.0030 0.2543 1.0000\n F F5 1.0000 0.7461 0.7461 0.0024 1.0000\n F F6 1.0000 0.7539 0.7539 0.5024 1.0000\n F F7 1.0000 0.2539 0.2539 0.9976 1.0000\n F F8 1.0000 0.2461 0.2461 0.4976 1.0000\n F F9 1.0000 0.8766 0.6191 0.2713 1.0000\n F F10 1.0000 0.6234 0.8809 0.7713 1.0000\n F F11 1.0000 0.1234 0.3809 0.7287 1.0000\n F F12 1.0000 0.3766 0.1191 0.2287 1.0000\n F F13 1.0000 0.6191 0.8766 0.2713 1.0000\n F F14 1.0000 0.8809 0.6234 0.7713 1.0000\n F F15 1.0000 0.3809 0.1234 0.7287 1.0000\n F F16 1.0000 0.1191 0.3766 0.2287 1.0000\n F F17 1.0000 0.3634 0.6366 0.5000 1.0000\n F F18 1.0000 0.1366 0.8634 0.0000 1.0000\n F F19 1.0000 0.6366 0.3634 0.5000 1.0000\n F F20 1.0000 0.8634 0.1366 0.0000 1.0000\n Md Md1 1.0000 0.2571 0.3353 0.9121 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 15 and 21 that are 0.7200 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiP\n_chemical_formula_sum 'Ni14 P14'\n_cell_volume 346.2825\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5088 0.3843 0.4253 1\n Ni Ni1 1 0.3843 0.5088 0.4253 1\n Ni Ni2 1 0.4912 0.6157 0.9253 1\n Ni Ni3 1 0.6157 0.4912 0.9253 1\n Ni Ni4 1 0.7954 0.0923 0.4115 1\n Ni Ni5 1 0.0923 0.7954 0.4115 1\n Ni Ni6 1 0.2046 0.9077 0.9115 1\n Ni Ni7 1 0.9077 0.2046 0.9115 1\n Ni Ni8 1 0.3518 0.7646 0.3792 1\n Ni Ni9 1 0.7646 0.3518 0.3792 1\n Ni Ni10 1 0.6482 0.2354 0.8792 1\n Ni Ni11 1 0.2354 0.6482 0.8792 1\n Ni Ni12 1 0.9505 0.9505 0.8975 1\n Ni Ni13 1 0.0495 0.0495 0.3975 1\n P P14 1 0.2539 0.1171 0.0959 1\n P P15 1 0.1171 0.2539 0.0959 1\n P P16 1 0.7461 0.8829 0.5959 1\n P P17 1 0.8829 0.7461 0.5959 1\n P P18 1 0.5474 0.8386 0.0679 1\n P P19 1 0.8386 0.5474 0.0679 1\n P P20 1 0.4526 0.1614 0.5679 1\n P P21 1 0.1614 0.4526 0.5679 1\n P P22 1 0.4037 0.9825 0.2223 1\n P P23 1 0.9825 0.4037 0.2223 1\n P P24 1 0.5963 0.0175 0.7223 1\n P P25 1 0.0175 0.5963 0.7223 1\n P P26 1 0.6874 0.6874 0.2345 1\n P P27 1 0.3126 0.3126 0.7345 1\n", + "output": "data_image0\n_chemical_formula_structural Ni14P14He\n_chemical_formula_sum \"Ni14 P14 He1\"\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5088 0.3843 0.4253 1.0000\n Ni Ni2 1.0000 0.3843 0.5088 0.4253 1.0000\n Ni Ni3 1.0000 0.4912 0.6157 0.9253 1.0000\n Ni Ni4 1.0000 0.6157 0.4912 0.9253 1.0000\n Ni Ni5 1.0000 0.7954 0.0923 0.4115 1.0000\n Ni Ni6 1.0000 0.0923 0.7954 0.4115 1.0000\n Ni Ni7 1.0000 0.2046 0.9077 0.9115 1.0000\n Ni Ni8 1.0000 0.9077 0.2046 0.9115 1.0000\n Ni Ni9 1.0000 0.3518 0.7646 0.3792 1.0000\n Ni Ni10 1.0000 0.7646 0.3518 0.3792 1.0000\n Ni Ni11 1.0000 0.6482 0.2354 0.8792 1.0000\n Ni Ni12 1.0000 0.2354 0.6482 0.8792 1.0000\n Ni Ni13 1.0000 0.9505 0.9505 0.8975 1.0000\n Ni Ni14 1.0000 0.0495 0.0495 0.3975 1.0000\n P P1 1.0000 0.2539 0.1171 0.0959 1.0000\n P P2 1.0000 0.1171 0.2539 0.0959 1.0000\n P P3 1.0000 0.7461 0.8829 0.5959 1.0000\n P P4 1.0000 0.8829 0.7461 0.5959 1.0000\n P P5 1.0000 0.5474 0.8386 0.0679 1.0000\n P P6 1.0000 0.8386 0.5474 0.0679 1.0000\n P P7 1.0000 0.4526 0.1614 0.5679 1.0000\n P P8 1.0000 0.1614 0.4526 0.5679 1.0000\n P P9 1.0000 0.4037 0.9825 0.2223 1.0000\n P P10 1.0000 0.9825 0.4037 0.2223 1.0000\n P P11 1.0000 0.5963 0.0175 0.7223 1.0000\n P P12 1.0000 0.0175 0.5963 0.7223 1.0000\n P P13 1.0000 0.6874 0.6874 0.2345 1.0000\n P P14 1.0000 0.3126 0.3126 0.7345 1.0000\n He He1 1.0000 0.1275 0.3009 0.2075 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 19 and 26 that are 3.7100 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Hf10SiMo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf10SiMo3\n_chemical_formula_sum 'Hf20 Si2 Mo6'\n_cell_volume 573.1397\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2002 0.7998 0.4553 1\n Hf Hf1 1 0.2002 0.4003 0.4553 1\n Hf Hf2 1 0.5997 0.7998 0.4553 1\n Hf Hf3 1 0.7998 0.2002 0.5447 1\n Hf Hf4 1 0.7998 0.5997 0.5447 1\n Hf Hf5 1 0.4003 0.2002 0.5447 1\n Hf Hf6 1 0.7998 0.2002 0.9553 1\n Hf Hf7 1 0.7998 0.5997 0.9553 1\n Hf Hf8 1 0.4003 0.2002 0.9553 1\n Hf Hf9 1 0.2002 0.7998 0.0447 1\n Hf Hf10 1 0.2002 0.4003 0.0447 1\n Hf Hf11 1 0.5997 0.7998 0.0447 1\n Hf Hf12 1 0.5381 0.4619 0.2500 1\n Hf Hf13 1 0.5381 0.0762 0.2500 1\n Hf Hf14 1 0.9238 0.4619 0.2500 1\n Hf Hf15 1 0.4619 0.5381 0.7500 1\n Hf Hf16 1 0.4619 0.9238 0.7500 1\n Hf Hf17 1 0.0762 0.5381 0.7500 1\n Hf Hf18 1 0.0000 0.0000 0.5000 1\n Hf Hf19 1 0.0000 0.0000 0.0000 1\n Si Si20 1 0.3333 0.6667 0.2500 1\n Si Si21 1 0.6667 0.3333 0.7500 1\n Mo Mo22 1 0.8843 0.1157 0.2500 1\n Mo Mo23 1 0.8843 0.7687 0.2500 1\n Mo Mo24 1 0.2313 0.1157 0.2500 1\n Mo Mo25 1 0.1157 0.8843 0.7500 1\n Mo Mo26 1 0.1157 0.2313 0.7500 1\n Mo Mo27 1 0.7687 0.8843 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Hf20Si2Mo6Db\n_chemical_formula_sum \"Hf20 Si2 Mo6 Db1\"\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.2002 0.7998 0.4553 1.0000\n Hf Hf2 1.0000 0.2002 0.4003 0.4553 1.0000\n Hf Hf3 1.0000 0.5997 0.7998 0.4553 1.0000\n Hf Hf4 1.0000 0.7998 0.2002 0.5447 1.0000\n Hf Hf5 1.0000 0.7998 0.5997 0.5447 1.0000\n Hf Hf6 1.0000 0.4003 0.2002 0.5447 1.0000\n Hf Hf7 1.0000 0.7998 0.2002 0.9553 1.0000\n Hf Hf8 1.0000 0.7998 0.5997 0.9553 1.0000\n Hf Hf9 1.0000 0.4003 0.2002 0.9553 1.0000\n Hf Hf10 1.0000 0.2002 0.7998 0.0447 1.0000\n Hf Hf11 1.0000 0.2002 0.4003 0.0447 1.0000\n Hf Hf12 1.0000 0.5997 0.7998 0.0447 1.0000\n Hf Hf13 1.0000 0.5381 0.4619 0.2500 1.0000\n Hf Hf14 1.0000 0.5381 0.0762 0.2500 1.0000\n Hf Hf15 1.0000 0.9238 0.4619 0.2500 1.0000\n Hf Hf16 1.0000 0.4619 0.5381 0.7500 1.0000\n Hf Hf17 1.0000 0.4619 0.9238 0.7500 1.0000\n Hf Hf18 1.0000 0.0762 0.5381 0.7500 1.0000\n Hf Hf19 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf20 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.8843 0.1157 0.2500 1.0000\n Mo Mo2 1.0000 0.8843 0.7687 0.2500 1.0000\n Mo Mo3 1.0000 0.2313 0.1157 0.2500 1.0000\n Mo Mo4 1.0000 0.1157 0.8843 0.7500 1.0000\n Mo Mo5 1.0000 0.1157 0.2313 0.7500 1.0000\n Mo Mo6 1.0000 0.7687 0.8843 0.7500 1.0000\n Db Db1 1.0000 0.0632 0.1264 0.4099 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 37 and 33 that are 3.7800 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_SiH12C6(NO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH12C6(NO2)4\n_chemical_formula_sum 'Si2 H24 C12 N8 O16'\n_cell_volume 779.8754\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2168 0.7571 0.8321 1\n Si Si1 1 0.7832 0.2429 0.1679 1\n H H2 1 0.9602 0.8057 0.9603 1\n H H3 1 0.0398 0.1943 0.0397 1\n H H4 1 0.8912 0.7444 0.8423 1\n H H5 1 0.1088 0.2556 0.1577 1\n H H6 1 0.1868 0.6543 0.6580 1\n H H7 1 0.8132 0.3457 0.3420 1\n H H8 1 0.1438 0.8815 0.6464 1\n H H9 1 0.8562 0.1185 0.3536 1\n H H10 1 0.4842 0.8782 0.8491 1\n H H11 1 0.5158 0.1218 0.1509 1\n H H12 1 0.2977 0.0433 0.8439 1\n H H13 1 0.7023 0.9567 0.1561 1\n H H14 1 0.3366 0.9029 0.9612 1\n H H15 1 0.6634 0.0971 0.0388 1\n H H16 1 0.2182 0.4430 0.8628 1\n H H17 1 0.7818 0.5570 0.1372 1\n H H18 1 0.2838 0.5226 0.9749 1\n H H19 1 0.7162 0.4774 0.0251 1\n H H20 1 0.4323 0.4938 0.8637 1\n H H21 1 0.5677 0.5062 0.1363 1\n H H22 1 0.7070 0.2549 0.6637 1\n H H23 1 0.2930 0.7451 0.3363 1\n H H24 1 0.6904 0.8105 0.5825 1\n H H25 1 0.3096 0.1895 0.4175 1\n C C26 1 0.4502 0.7456 0.5458 1\n C C27 1 0.5498 0.2544 0.4542 1\n C C28 1 0.8217 0.0429 0.7593 1\n C C29 1 0.1783 0.9571 0.2407 1\n C C30 1 0.2273 0.7678 0.6834 1\n C C31 1 0.7726 0.2322 0.3166 1\n C C32 1 0.9759 0.8205 0.8744 1\n C C33 1 0.0241 0.1795 0.1256 1\n C C34 1 0.2945 0.5325 0.8890 1\n C C35 1 0.7055 0.4675 0.1110 1\n C C36 1 0.3461 0.9109 0.8753 1\n C C37 1 0.6539 0.0891 0.1247 1\n N N38 1 0.7656 0.2187 0.7342 1\n N N39 1 0.2344 0.7813 0.2658 1\n N N40 1 0.6218 0.7773 0.5248 1\n N N41 1 0.3782 0.2227 0.4752 1\n N N42 1 0.7230 0.7461 0.4335 1\n N N43 1 0.2770 0.2539 0.5665 1\n N N44 1 0.8158 0.3566 0.7751 1\n N N45 1 0.1842 0.6434 0.2249 1\n O O46 1 0.9132 0.0036 0.8450 1\n O O47 1 0.0868 0.9964 0.1550 1\n O O48 1 0.4090 0.7743 0.6462 1\n O O49 1 0.5910 0.2257 0.3538 1\n O O50 1 0.7810 0.9427 0.7036 1\n O O51 1 0.2190 0.0573 0.2964 1\n O O52 1 0.3554 0.7037 0.4852 1\n O O53 1 0.6446 0.2963 0.5148 1\n O O54 1 0.6552 0.7012 0.3600 1\n O O55 1 0.3448 0.2988 0.6400 1\n O O56 1 0.8759 0.7706 0.4356 1\n O O57 1 0.1241 0.2294 0.5644 1\n O O58 1 0.8919 0.3326 0.8577 1\n O O59 1 0.1081 0.6674 0.1423 1\n O O60 1 0.7731 0.4963 0.7226 1\n O O61 1 0.2269 0.5037 0.2774 1\n", + "output": "data_image0\n_chemical_formula_structural Si2H24C12N8O16Au\n_chemical_formula_sum \"Si2 H24 C12 N8 O16 Au1\"\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2168 0.7571 0.8321 1.0000\n Si Si2 1.0000 0.7832 0.2429 0.1679 1.0000\n H H1 1.0000 0.9602 0.8057 0.9603 1.0000\n H H2 1.0000 0.0398 0.1943 0.0397 1.0000\n H H3 1.0000 0.8912 0.7444 0.8423 1.0000\n H H4 1.0000 0.1088 0.2556 0.1577 1.0000\n H H5 1.0000 0.1868 0.6543 0.6580 1.0000\n H H6 1.0000 0.8131 0.3457 0.3420 1.0000\n H H7 1.0000 0.1438 0.8815 0.6464 1.0000\n H H8 1.0000 0.8562 0.1185 0.3536 1.0000\n H H9 1.0000 0.4842 0.8782 0.8491 1.0000\n H H10 1.0000 0.5158 0.1218 0.1509 1.0000\n H H11 1.0000 0.2977 0.0433 0.8439 1.0000\n H H12 1.0000 0.7023 0.9567 0.1561 1.0000\n H H13 1.0000 0.3366 0.9029 0.9612 1.0000\n H H14 1.0000 0.6634 0.0971 0.0388 1.0000\n H H15 1.0000 0.2182 0.4430 0.8628 1.0000\n H H16 1.0000 0.7818 0.5570 0.1372 1.0000\n H H17 1.0000 0.2838 0.5226 0.9749 1.0000\n H H18 1.0000 0.7162 0.4774 0.0251 1.0000\n H H19 1.0000 0.4323 0.4938 0.8637 1.0000\n H H20 1.0000 0.5677 0.5062 0.1363 1.0000\n H H21 1.0000 0.7070 0.2549 0.6637 1.0000\n H H22 1.0000 0.2930 0.7451 0.3363 1.0000\n H H23 1.0000 0.6904 0.8105 0.5825 1.0000\n H H24 1.0000 0.3096 0.1895 0.4175 1.0000\n C C1 1.0000 0.4502 0.7456 0.5458 1.0000\n C C2 1.0000 0.5498 0.2544 0.4542 1.0000\n C C3 1.0000 0.8217 0.0429 0.7593 1.0000\n C C4 1.0000 0.1783 0.9571 0.2407 1.0000\n C C5 1.0000 0.2274 0.7678 0.6834 1.0000\n C C6 1.0000 0.7726 0.2322 0.3166 1.0000\n C C7 1.0000 0.9759 0.8205 0.8744 1.0000\n C C8 1.0000 0.0241 0.1795 0.1256 1.0000\n C C9 1.0000 0.2945 0.5325 0.8890 1.0000\n C C10 1.0000 0.7055 0.4675 0.1110 1.0000\n C C11 1.0000 0.3461 0.9109 0.8753 1.0000\n C C12 1.0000 0.6539 0.0891 0.1247 1.0000\n N N1 1.0000 0.7656 0.2187 0.7342 1.0000\n N N2 1.0000 0.2344 0.7813 0.2658 1.0000\n N N3 1.0000 0.6218 0.7773 0.5248 1.0000\n N N4 1.0000 0.3782 0.2227 0.4752 1.0000\n N N5 1.0000 0.7230 0.7461 0.4335 1.0000\n N N6 1.0000 0.2770 0.2539 0.5665 1.0000\n N N7 1.0000 0.8158 0.3566 0.7751 1.0000\n N N8 1.0000 0.1842 0.6434 0.2249 1.0000\n O O1 1.0000 0.9132 0.0036 0.8450 1.0000\n O O2 1.0000 0.0868 0.9964 0.1550 1.0000\n O O3 1.0000 0.4090 0.7743 0.6462 1.0000\n O O4 1.0000 0.5910 0.2257 0.3538 1.0000\n O O5 1.0000 0.7810 0.9427 0.7036 1.0000\n O O6 1.0000 0.2190 0.0573 0.2964 1.0000\n O O7 1.0000 0.3554 0.7037 0.4852 1.0000\n O O8 1.0000 0.6446 0.2963 0.5148 1.0000\n O O9 1.0000 0.6552 0.7012 0.3600 1.0000\n O O10 1.0000 0.3448 0.2988 0.6400 1.0000\n O O11 1.0000 0.8759 0.7706 0.4356 1.0000\n O O12 1.0000 0.1241 0.2294 0.5644 1.0000\n O O13 1.0000 0.8919 0.3326 0.8577 1.0000\n O O14 1.0000 0.1081 0.6674 0.1423 1.0000\n O O15 1.0000 0.7731 0.4963 0.7226 1.0000\n O O16 1.0000 0.2269 0.5037 0.2774 1.0000\n Au Au1 1.0000 0.1595 0.1601 0.1254 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 10 and 4 that are 1.3400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_KGd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(BH4)4\n_chemical_formula_sum 'K2 Gd2 B8 H32'\n_cell_volume 487.0453\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5000 0.5000 0.0000 1\n K K1 1 0.5000 0.0000 0.5000 1\n Gd Gd2 1 0.0000 0.0000 0.0000 1\n Gd Gd3 1 0.0000 0.5000 0.5000 1\n B B4 1 0.8862 0.7272 0.8110 1\n B B5 1 0.1138 0.2272 0.6890 1\n B B6 1 0.1138 0.2728 0.1890 1\n B B7 1 0.8862 0.7728 0.3110 1\n B B8 1 0.6722 0.3793 0.4016 1\n B B9 1 0.3278 0.8793 0.0984 1\n B B10 1 0.3278 0.6207 0.5984 1\n B B11 1 0.6722 0.1207 0.9016 1\n H H12 1 0.8926 0.7340 0.9723 1\n H H13 1 0.1074 0.2340 0.5277 1\n H H14 1 0.1074 0.2660 0.0277 1\n H H15 1 0.8926 0.7660 0.4723 1\n H H16 1 0.9933 0.8249 0.7721 1\n H H17 1 0.0067 0.3249 0.7279 1\n H H18 1 0.0067 0.1751 0.2279 1\n H H19 1 0.9933 0.6751 0.2721 1\n H H20 1 0.9365 0.5887 0.7842 1\n H H21 1 0.0635 0.0887 0.7158 1\n H H22 1 0.0635 0.4113 0.2158 1\n H H23 1 0.9365 0.9113 0.2842 1\n H H24 1 0.7390 0.7561 0.7323 1\n H H25 1 0.2610 0.2561 0.7677 1\n H H26 1 0.2610 0.2439 0.2677 1\n H H27 1 0.7390 0.7439 0.2323 1\n H H28 1 0.5843 0.2571 0.3875 1\n H H29 1 0.4157 0.7571 0.1125 1\n H H30 1 0.4157 0.7429 0.6125 1\n H H31 1 0.5843 0.2429 0.8875 1\n H H32 1 0.5825 0.4969 0.3505 1\n H H33 1 0.4175 0.9969 0.1495 1\n H H34 1 0.4175 0.5031 0.6495 1\n H H35 1 0.5825 0.0031 0.8505 1\n H H36 1 0.7426 0.4001 0.5583 1\n H H37 1 0.2574 0.9001 0.9417 1\n H H38 1 0.2574 0.5999 0.4417 1\n H H39 1 0.7426 0.0999 0.0583 1\n H H40 1 0.7871 0.3586 0.3132 1\n H H41 1 0.2129 0.8586 0.1868 1\n H H42 1 0.2129 0.6414 0.6868 1\n H H43 1 0.7871 0.1414 0.8132 1\n", + "output": "data_image0\n_chemical_formula_structural K2Gd2B8H32Ag\n_chemical_formula_sum \"K2 Gd2 B8 H32 Ag1\"\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5000 0.5000 0.0000 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.0000 0.5000 0.5000 1.0000\n B B1 1.0000 0.8862 0.7272 0.8110 1.0000\n B B2 1.0000 0.1138 0.2272 0.6890 1.0000\n B B3 1.0000 0.1138 0.2728 0.1890 1.0000\n B B4 1.0000 0.8862 0.7728 0.3110 1.0000\n B B5 1.0000 0.6722 0.3793 0.4016 1.0000\n B B6 1.0000 0.3278 0.8793 0.0984 1.0000\n B B7 1.0000 0.3278 0.6207 0.5984 1.0000\n B B8 1.0000 0.6722 0.1207 0.9016 1.0000\n H H1 1.0000 0.8926 0.7340 0.9723 1.0000\n H H2 1.0000 0.1074 0.2340 0.5277 1.0000\n H H3 1.0000 0.1074 0.2660 0.0277 1.0000\n H H4 1.0000 0.8926 0.7660 0.4723 1.0000\n H H5 1.0000 0.9933 0.8249 0.7721 1.0000\n H H6 1.0000 0.0067 0.3249 0.7279 1.0000\n H H7 1.0000 0.0067 0.1751 0.2279 1.0000\n H H8 1.0000 0.9933 0.6751 0.2721 1.0000\n H H9 1.0000 0.9365 0.5887 0.7842 1.0000\n H H10 1.0000 0.0635 0.0887 0.7158 1.0000\n H H11 1.0000 0.0635 0.4113 0.2158 1.0000\n H H12 1.0000 0.9365 0.9113 0.2842 1.0000\n H H13 1.0000 0.7390 0.7561 0.7323 1.0000\n H H14 1.0000 0.2610 0.2561 0.7677 1.0000\n H H15 1.0000 0.2610 0.2439 0.2677 1.0000\n H H16 1.0000 0.7390 0.7439 0.2323 1.0000\n H H17 1.0000 0.5843 0.2571 0.3875 1.0000\n H H18 1.0000 0.4157 0.7571 0.1125 1.0000\n H H19 1.0000 0.4157 0.7429 0.6125 1.0000\n H H20 1.0000 0.5843 0.2429 0.8875 1.0000\n H H21 1.0000 0.5825 0.4969 0.3505 1.0000\n H H22 1.0000 0.4175 0.9969 0.1495 1.0000\n H H23 1.0000 0.4175 0.5031 0.6495 1.0000\n H H24 1.0000 0.5825 0.0031 0.8505 1.0000\n H H25 1.0000 0.7426 0.4001 0.5583 1.0000\n H H26 1.0000 0.2574 0.9001 0.9417 1.0000\n H H27 1.0000 0.2574 0.5999 0.4417 1.0000\n H H28 1.0000 0.7426 0.0999 0.0583 1.0000\n H H29 1.0000 0.7871 0.3586 0.3132 1.0000\n H H30 1.0000 0.2129 0.8586 0.1868 1.0000\n H H31 1.0000 0.2129 0.6414 0.6868 1.0000\n H H32 1.0000 0.7871 0.1414 0.8132 1.0000\n Ag Ag1 1.0000 0.4982 0.6532 0.6633 1.0000\n" + }, + { + "action_prompt": "Insert Ts between atoms at indices 24 and 21 that are 3.2400 Å from 24 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2LuC2O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2LuC2O6F\n_chemical_formula_sum 'Na8 Lu4 C8 O24 F4'\n_cell_volume 571.9046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4798 0.2993 0.8789 1\n Na Na1 1 0.7007 0.5202 0.6211 1\n Na Na2 1 0.5202 0.7007 0.1211 1\n Na Na3 1 0.2993 0.4798 0.3789 1\n Na Na4 1 0.8489 0.6635 0.8624 1\n Na Na5 1 0.3365 0.1511 0.6376 1\n Na Na6 1 0.1511 0.3365 0.1376 1\n Na Na7 1 0.6635 0.8489 0.3624 1\n Lu Lu8 1 0.0968 0.7834 0.6274 1\n Lu Lu9 1 0.2166 0.9032 0.8726 1\n Lu Lu10 1 0.9032 0.2166 0.3726 1\n Lu Lu11 1 0.7834 0.0968 0.1274 1\n C C12 1 0.6446 0.2354 0.6154 1\n C C13 1 0.7646 0.3554 0.8846 1\n C C14 1 0.3554 0.7646 0.3846 1\n C C15 1 0.2354 0.6446 0.1154 1\n C C16 1 0.8761 0.7092 0.5816 1\n C C17 1 0.2908 0.1239 0.9184 1\n C C18 1 0.1239 0.2908 0.4184 1\n C C19 1 0.7092 0.8761 0.0816 1\n O O20 1 0.4322 0.4211 0.5832 1\n O O21 1 0.5789 0.5678 0.9168 1\n O O22 1 0.5678 0.5789 0.4168 1\n O O23 1 0.4211 0.4322 0.0832 1\n O O24 1 0.7035 0.0964 0.7000 1\n O O25 1 0.9036 0.2965 0.8000 1\n O O26 1 0.2965 0.9036 0.3000 1\n O O27 1 0.0964 0.7035 0.2000 1\n O O28 1 0.1825 0.8263 0.4372 1\n O O29 1 0.1737 0.8175 0.0628 1\n O O30 1 0.8175 0.1737 0.5628 1\n O O31 1 0.8263 0.1825 0.9372 1\n O O32 1 0.0069 0.6088 0.6770 1\n O O33 1 0.3912 0.9931 0.8230 1\n O O34 1 0.9931 0.3912 0.3230 1\n O O35 1 0.6088 0.0069 0.1770 1\n O O36 1 0.9285 0.7668 0.4959 1\n O O37 1 0.2332 0.0715 0.0041 1\n O O38 1 0.0715 0.2332 0.5041 1\n O O39 1 0.7668 0.9285 0.9959 1\n O O40 1 0.7031 0.7581 0.5717 1\n O O41 1 0.2419 0.2969 0.9283 1\n O O42 1 0.2969 0.2419 0.4283 1\n O O43 1 0.7581 0.7031 0.0717 1\n F F44 1 0.1846 0.6990 0.8183 1\n F F45 1 0.3010 0.8154 0.6817 1\n F F46 1 0.8154 0.3010 0.1817 1\n F F47 1 0.6990 0.1846 0.3183 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Lu4C8O24F4Ts\n_chemical_formula_sum \"Na8 Lu4 C8 O24 F4 Ts1\"\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4798 0.2993 0.8789 1.0000\n Na Na2 1.0000 0.7007 0.5202 0.6211 1.0000\n Na Na3 1.0000 0.5202 0.7007 0.1211 1.0000\n Na Na4 1.0000 0.2993 0.4798 0.3789 1.0000\n Na Na5 1.0000 0.8489 0.6635 0.8624 1.0000\n Na Na6 1.0000 0.3365 0.1511 0.6376 1.0000\n Na Na7 1.0000 0.1511 0.3365 0.1376 1.0000\n Na Na8 1.0000 0.6635 0.8489 0.3624 1.0000\n Lu Lu1 1.0000 0.0968 0.7834 0.6274 1.0000\n Lu Lu2 1.0000 0.2166 0.9032 0.8726 1.0000\n Lu Lu3 1.0000 0.9032 0.2166 0.3726 1.0000\n Lu Lu4 1.0000 0.7834 0.0968 0.1274 1.0000\n C C1 1.0000 0.6446 0.2354 0.6154 1.0000\n C C2 1.0000 0.7646 0.3554 0.8846 1.0000\n C C3 1.0000 0.3554 0.7646 0.3846 1.0000\n C C4 1.0000 0.2354 0.6446 0.1154 1.0000\n C C5 1.0000 0.8761 0.7092 0.5816 1.0000\n C C6 1.0000 0.2908 0.1239 0.9184 1.0000\n C C7 1.0000 0.1239 0.2908 0.4184 1.0000\n C C8 1.0000 0.7092 0.8761 0.0816 1.0000\n O O1 1.0000 0.4322 0.4211 0.5832 1.0000\n O O2 1.0000 0.5789 0.5678 0.9168 1.0000\n O O3 1.0000 0.5678 0.5789 0.4168 1.0000\n O O4 1.0000 0.4211 0.4322 0.0832 1.0000\n O O5 1.0000 0.7035 0.0964 0.7000 1.0000\n O O6 1.0000 0.9036 0.2965 0.8000 1.0000\n O O7 1.0000 0.2965 0.9036 0.3000 1.0000\n O O8 1.0000 0.0964 0.7035 0.2000 1.0000\n O O9 1.0000 0.1825 0.8263 0.4372 1.0000\n O O10 1.0000 0.1737 0.8175 0.0628 1.0000\n O O11 1.0000 0.8175 0.1737 0.5628 1.0000\n O O12 1.0000 0.8263 0.1825 0.9372 1.0000\n O O13 1.0000 0.0069 0.6088 0.6770 1.0000\n O O14 1.0000 0.3912 0.9931 0.8230 1.0000\n O O15 1.0000 0.9931 0.3912 0.3230 1.0000\n O O16 1.0000 0.6088 0.0069 0.1770 1.0000\n O O17 1.0000 0.9285 0.7668 0.4959 1.0000\n O O18 1.0000 0.2332 0.0715 0.0041 1.0000\n O O19 1.0000 0.0715 0.2332 0.5041 1.0000\n O O20 1.0000 0.7668 0.9285 0.9959 1.0000\n O O21 1.0000 0.7031 0.7581 0.5717 1.0000\n O O22 1.0000 0.2419 0.2969 0.9283 1.0000\n O O23 1.0000 0.2969 0.2419 0.4283 1.0000\n O O24 1.0000 0.7581 0.7031 0.0717 1.0000\n F F1 1.0000 0.1846 0.6990 0.8183 1.0000\n F F2 1.0000 0.3010 0.8154 0.6817 1.0000\n F F3 1.0000 0.8154 0.3010 0.1817 1.0000\n F F4 1.0000 0.6990 0.1846 0.3183 1.0000\n Ts Ts1 1.0000 0.6096 0.4516 0.8634 1.0000\n" + }, + { + "action_prompt": "Insert Re between atoms at indices 63 and 47 that are 1.6100 Å from 63 in the cif file.", + "input": "# generated using pymatgen\ndata_NaNb2H7O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNb2H7O9\n_chemical_formula_sum 'Na4 Nb8 H28 O36'\n_cell_volume 834.5627\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2509 0.4680 0.3408 1\n Na Na1 1 0.7509 0.5320 0.1592 1\n Na Na2 1 0.7491 0.5320 0.6592 1\n Na Na3 1 0.2491 0.4680 0.8408 1\n Nb Nb4 1 0.2800 0.8327 0.4052 1\n Nb Nb5 1 0.7800 0.1673 0.0948 1\n Nb Nb6 1 0.7200 0.1673 0.5948 1\n Nb Nb7 1 0.2200 0.8327 0.9052 1\n Nb Nb8 1 0.1819 0.9998 0.6080 1\n Nb Nb9 1 0.6819 0.0002 0.8920 1\n Nb Nb10 1 0.8181 0.0002 0.3920 1\n Nb Nb11 1 0.3181 0.9998 0.1080 1\n H H12 1 0.7881 0.8718 0.6118 1\n H H13 1 0.2881 0.1282 0.8882 1\n H H14 1 0.2119 0.1282 0.3882 1\n H H15 1 0.7119 0.8718 0.1118 1\n H H16 1 0.5077 0.2239 0.3634 1\n H H17 1 0.0077 0.7761 0.1366 1\n H H18 1 0.4923 0.7761 0.6366 1\n H H19 1 0.9923 0.2239 0.8634 1\n H H20 1 0.4126 0.2236 0.2512 1\n H H21 1 0.9126 0.7764 0.2488 1\n H H22 1 0.5874 0.7764 0.7488 1\n H H23 1 0.0874 0.2236 0.7512 1\n H H24 1 0.3838 0.3809 0.5571 1\n H H25 1 0.8838 0.6191 0.9429 1\n H H26 1 0.6162 0.6191 0.4429 1\n H H27 1 0.1162 0.3809 0.0571 1\n H H28 1 0.1636 0.3143 0.5592 1\n H H29 1 0.6636 0.6857 0.9408 1\n H H30 1 0.8364 0.6857 0.4409 1\n H H31 1 0.3364 0.3143 0.0592 1\n H H32 1 0.3395 0.6524 0.1353 1\n H H33 1 0.8395 0.3476 0.3647 1\n H H34 1 0.6605 0.3476 0.8647 1\n H H35 1 0.1605 0.6524 0.6353 1\n H H36 1 0.3384 0.5034 0.1154 1\n H H37 1 0.8384 0.4966 0.3846 1\n H H38 1 0.6616 0.4966 0.8846 1\n H H39 1 0.1616 0.5034 0.6154 1\n O O40 1 0.2531 0.8245 0.5603 1\n O O41 1 0.7531 0.1755 0.9397 1\n O O42 1 0.7469 0.1755 0.4397 1\n O O43 1 0.2469 0.8245 0.0603 1\n O O44 1 0.0257 0.1712 0.6180 1\n O O45 1 0.5257 0.8288 0.8820 1\n O O46 1 0.9743 0.8288 0.3820 1\n O O47 1 0.4743 0.1712 0.1180 1\n O O48 1 0.1916 0.9267 0.7498 1\n O O49 1 0.6916 0.0733 0.7502 1\n O O50 1 0.8084 0.0733 0.2502 1\n O O51 1 0.3084 0.9267 0.2498 1\n O O52 1 0.4387 0.0829 0.5853 1\n O O53 1 0.9387 0.9171 0.9147 1\n O O54 1 0.5613 0.9171 0.4147 1\n O O55 1 0.0613 0.0829 0.0853 1\n O O56 1 0.3584 0.6652 0.3967 1\n O O57 1 0.8584 0.3348 0.1033 1\n O O58 1 0.6416 0.3348 0.6033 1\n O O59 1 0.1416 0.6652 0.8967 1\n O O60 1 0.8627 0.9501 0.5707 1\n O O61 1 0.3627 0.0499 0.9293 1\n O O62 1 0.1373 0.0499 0.4293 1\n O O63 1 0.6373 0.9501 0.0707 1\n O O64 1 0.3821 0.2492 0.3205 1\n O O65 1 0.8821 0.7508 0.1795 1\n O O66 1 0.6179 0.7508 0.6795 1\n O O67 1 0.1179 0.2492 0.8205 1\n O O68 1 0.2398 0.3994 0.5334 1\n O O69 1 0.7398 0.6006 0.9666 1\n O O70 1 0.7602 0.6006 0.4666 1\n O O71 1 0.2602 0.3994 0.0334 1\n O O72 1 0.3819 0.5610 0.1676 1\n O O73 1 0.8819 0.4390 0.3324 1\n O O74 1 0.6181 0.4390 0.8324 1\n O O75 1 0.1181 0.5610 0.6676 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Nb8H28O36Re\n_chemical_formula_sum \"Na4 Nb8 H28 O36 Re1\"\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2509 0.4680 0.3408 1.0000\n Na Na2 1.0000 0.7509 0.5320 0.1592 1.0000\n Na Na3 1.0000 0.7491 0.5320 0.6592 1.0000\n Na Na4 1.0000 0.2491 0.4680 0.8408 1.0000\n Nb Nb1 1.0000 0.2800 0.8327 0.4052 1.0000\n Nb Nb2 1.0000 0.7800 0.1673 0.0947 1.0000\n Nb Nb3 1.0000 0.7200 0.1673 0.5948 1.0000\n Nb Nb4 1.0000 0.2200 0.8327 0.9052 1.0000\n Nb Nb5 1.0000 0.1819 0.9998 0.6080 1.0000\n Nb Nb6 1.0000 0.6819 0.0002 0.8920 1.0000\n Nb Nb7 1.0000 0.8181 0.0002 0.3920 1.0000\n Nb Nb8 1.0000 0.3181 0.9998 0.1080 1.0000\n H H1 1.0000 0.7881 0.8718 0.6118 1.0000\n H H2 1.0000 0.2881 0.1282 0.8882 1.0000\n H H3 1.0000 0.2119 0.1282 0.3882 1.0000\n H H4 1.0000 0.7119 0.8718 0.1118 1.0000\n H H5 1.0000 0.5077 0.2239 0.3634 1.0000\n H H6 1.0000 0.0077 0.7761 0.1366 1.0000\n H H7 1.0000 0.4923 0.7761 0.6366 1.0000\n H H8 1.0000 0.9923 0.2239 0.8634 1.0000\n H H9 1.0000 0.4126 0.2236 0.2512 1.0000\n H H10 1.0000 0.9126 0.7764 0.2488 1.0000\n H H11 1.0000 0.5874 0.7764 0.7488 1.0000\n H H12 1.0000 0.0874 0.2236 0.7512 1.0000\n H H13 1.0000 0.3838 0.3809 0.5571 1.0000\n H H14 1.0000 0.8838 0.6191 0.9429 1.0000\n H H15 1.0000 0.6162 0.6191 0.4429 1.0000\n H H16 1.0000 0.1162 0.3809 0.0571 1.0000\n H H17 1.0000 0.1636 0.3143 0.5592 1.0000\n H H18 1.0000 0.6636 0.6857 0.9408 1.0000\n H H19 1.0000 0.8364 0.6857 0.4409 1.0000\n H H20 1.0000 0.3364 0.3143 0.0592 1.0000\n H H21 1.0000 0.3395 0.6524 0.1353 1.0000\n H H22 1.0000 0.8395 0.3476 0.3647 1.0000\n H H23 1.0000 0.6605 0.3476 0.8647 1.0000\n H H24 1.0000 0.1605 0.6524 0.6353 1.0000\n H H25 1.0000 0.3384 0.5034 0.1154 1.0000\n H H26 1.0000 0.8384 0.4966 0.3846 1.0000\n H H27 1.0000 0.6616 0.4966 0.8846 1.0000\n H H28 1.0000 0.1616 0.5034 0.6154 1.0000\n O O1 1.0000 0.2531 0.8245 0.5603 1.0000\n O O2 1.0000 0.7531 0.1755 0.9397 1.0000\n O O3 1.0000 0.7469 0.1755 0.4397 1.0000\n O O4 1.0000 0.2469 0.8245 0.0603 1.0000\n O O5 1.0000 0.0257 0.1712 0.6180 1.0000\n O O6 1.0000 0.5257 0.8288 0.8820 1.0000\n O O7 1.0000 0.9743 0.8288 0.3820 1.0000\n O O8 1.0000 0.4743 0.1712 0.1180 1.0000\n O O9 1.0000 0.1916 0.9267 0.7498 1.0000\n O O10 1.0000 0.6916 0.0733 0.7502 1.0000\n O O11 1.0000 0.8084 0.0733 0.2502 1.0000\n O O12 1.0000 0.3084 0.9267 0.2498 1.0000\n O O13 1.0000 0.4387 0.0829 0.5853 1.0000\n O O14 1.0000 0.9387 0.9171 0.9147 1.0000\n O O15 1.0000 0.5613 0.9171 0.4147 1.0000\n O O16 1.0000 0.0613 0.0829 0.0853 1.0000\n O O17 1.0000 0.3584 0.6652 0.3967 1.0000\n O O18 1.0000 0.8584 0.3348 0.1033 1.0000\n O O19 1.0000 0.6416 0.3348 0.6033 1.0000\n O O20 1.0000 0.1416 0.6652 0.8967 1.0000\n O O21 1.0000 0.8627 0.9501 0.5707 1.0000\n O O22 1.0000 0.3627 0.0499 0.9293 1.0000\n O O23 1.0000 0.1373 0.0499 0.4293 1.0000\n O O24 1.0000 0.6373 0.9501 0.0707 1.0000\n O O25 1.0000 0.3821 0.2492 0.3205 1.0000\n O O26 1.0000 0.8821 0.7508 0.1795 1.0000\n O O27 1.0000 0.6179 0.7508 0.6795 1.0000\n O O28 1.0000 0.1179 0.2492 0.8205 1.0000\n O O29 1.0000 0.2398 0.3994 0.5334 1.0000\n O O30 1.0000 0.7398 0.6006 0.9666 1.0000\n O O31 1.0000 0.7602 0.6006 0.4666 1.0000\n O O32 1.0000 0.2602 0.3994 0.0334 1.0000\n O O33 1.0000 0.3819 0.5610 0.1676 1.0000\n O O34 1.0000 0.8819 0.4390 0.3324 1.0000\n O O35 1.0000 0.6181 0.4390 0.8324 1.0000\n O O36 1.0000 0.1181 0.5610 0.6676 1.0000\n Re Re1 1.0000 0.6040 0.7907 0.0803 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 4 and 3 that are 0.8600 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Tl4PbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl4PbSe3\n_chemical_formula_sum 'Tl16 Pb4 Se12'\n_cell_volume 957.0813\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3284 0.3827 0.4038 1\n Tl Tl1 1 0.6716 0.3827 0.9038 1\n Tl Tl2 1 0.3284 0.6173 0.9038 1\n Tl Tl3 1 0.6716 0.6173 0.4038 1\n Tl Tl4 1 0.8827 0.8284 0.9038 1\n Tl Tl5 1 0.1173 0.8284 0.4038 1\n Tl Tl6 1 0.8827 0.1716 0.4038 1\n Tl Tl7 1 0.1173 0.1716 0.9038 1\n Tl Tl8 1 0.1716 0.1173 0.5962 1\n Tl Tl9 1 0.8284 0.1173 0.0962 1\n Tl Tl10 1 0.1716 0.8827 0.0962 1\n Tl Tl11 1 0.8284 0.8827 0.5962 1\n Tl Tl12 1 0.6173 0.6716 0.0962 1\n Tl Tl13 1 0.3827 0.6716 0.5962 1\n Tl Tl14 1 0.6173 0.3284 0.5962 1\n Tl Tl15 1 0.3827 0.3284 0.0962 1\n Pb Pb16 1 0.0000 0.5000 0.2113 1\n Pb Pb17 1 0.0000 0.5000 0.7113 1\n Pb Pb18 1 0.5000 0.0000 0.7887 1\n Pb Pb19 1 0.5000 0.0000 0.2887 1\n Se Se20 1 0.0000 0.5000 0.4955 1\n Se Se21 1 0.0000 0.5000 0.9955 1\n Se Se22 1 0.5000 0.0000 0.5045 1\n Se Se23 1 0.5000 0.0000 0.0045 1\n Se Se24 1 0.3279 0.6721 0.2500 1\n Se Se25 1 0.6721 0.6721 0.7500 1\n Se Se26 1 0.3279 0.3279 0.7500 1\n Se Se27 1 0.6721 0.3279 0.2500 1\n Se Se28 1 0.1721 0.8279 0.7500 1\n Se Se29 1 0.8279 0.8279 0.2500 1\n Se Se30 1 0.1721 0.1721 0.2500 1\n Se Se31 1 0.8279 0.1721 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Tl16Pb4Se12Bk\n_chemical_formula_sum \"Tl16 Pb4 Se12 Bk1\"\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.3284 0.3827 0.4038 1.0000\n Tl Tl2 1.0000 0.6716 0.3827 0.9038 1.0000\n Tl Tl3 1.0000 0.3284 0.6173 0.9038 1.0000\n Tl Tl4 1.0000 0.6716 0.6173 0.4038 1.0000\n Tl Tl5 1.0000 0.8827 0.8284 0.9038 1.0000\n Tl Tl6 1.0000 0.1173 0.8284 0.4038 1.0000\n Tl Tl7 1.0000 0.8827 0.1716 0.4038 1.0000\n Tl Tl8 1.0000 0.1173 0.1716 0.9038 1.0000\n Tl Tl9 1.0000 0.1716 0.1173 0.5962 1.0000\n Tl Tl10 1.0000 0.8284 0.1173 0.0962 1.0000\n Tl Tl11 1.0000 0.1716 0.8827 0.0962 1.0000\n Tl Tl12 1.0000 0.8284 0.8827 0.5962 1.0000\n Tl Tl13 1.0000 0.6173 0.6716 0.0962 1.0000\n Tl Tl14 1.0000 0.3827 0.6716 0.5962 1.0000\n Tl Tl15 1.0000 0.6173 0.3284 0.5962 1.0000\n Tl Tl16 1.0000 0.3827 0.3284 0.0962 1.0000\n Pb Pb1 1.0000 0.0000 0.5000 0.2113 1.0000\n Pb Pb2 1.0000 0.0000 0.5000 0.7113 1.0000\n Pb Pb3 1.0000 0.5000 0.0000 0.7887 1.0000\n Pb Pb4 1.0000 0.5000 0.0000 0.2887 1.0000\n Se Se1 1.0000 0.0000 0.5000 0.4955 1.0000\n Se Se2 1.0000 0.0000 0.5000 0.9955 1.0000\n Se Se3 1.0000 0.5000 0.0000 0.5045 1.0000\n Se Se4 1.0000 0.5000 0.0000 0.0045 1.0000\n Se Se5 1.0000 0.3279 0.6721 0.2500 1.0000\n Se Se6 1.0000 0.6721 0.6721 0.7500 1.0000\n Se Se7 1.0000 0.3279 0.3279 0.7500 1.0000\n Se Se8 1.0000 0.6721 0.3279 0.2500 1.0000\n Se Se9 1.0000 0.1721 0.8279 0.7500 1.0000\n Se Se10 1.0000 0.8279 0.8279 0.2500 1.0000\n Se Se11 1.0000 0.1721 0.1721 0.2500 1.0000\n Se Se12 1.0000 0.8279 0.1721 0.7500 1.0000\n Bk Bk1 1.0000 0.8568 0.8026 0.8425 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 33 and 14 that are 1.7300 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_H8C5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C5\n_chemical_formula_sum 'H32 C20'\n_cell_volume 439.2790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.8108 0.4479 0.6635 1\n H H1 1 0.3108 0.0521 0.8365 1\n H H2 1 0.1892 0.5521 0.6635 1\n H H3 1 0.6892 0.9479 0.8365 1\n H H4 1 0.4479 0.1892 0.3365 1\n H H5 1 0.0521 0.6892 0.1635 1\n H H6 1 0.5521 0.8108 0.3365 1\n H H7 1 0.9479 0.3108 0.1635 1\n H H8 1 0.5198 0.6271 0.7623 1\n H H9 1 0.0198 0.8729 0.7377 1\n H H10 1 0.4802 0.3729 0.7623 1\n H H11 1 0.9802 0.1271 0.7377 1\n H H12 1 0.6271 0.4802 0.2377 1\n H H13 1 0.8729 0.9802 0.2623 1\n H H14 1 0.3729 0.5198 0.2377 1\n H H15 1 0.1271 0.0198 0.2623 1\n H H16 1 0.7333 0.7808 0.5670 1\n H H17 1 0.2334 0.7192 0.9330 1\n H H18 1 0.2666 0.2192 0.5670 1\n H H19 1 0.7667 0.2808 0.9330 1\n H H20 1 0.7808 0.2666 0.4330 1\n H H21 1 0.7192 0.7667 0.0670 1\n H H22 1 0.2192 0.7333 0.4330 1\n H H23 1 0.2808 0.2334 0.0670 1\n H H24 1 0.8431 0.6310 0.4350 1\n H H25 1 0.3431 0.8690 0.0650 1\n H H26 1 0.1569 0.3690 0.4350 1\n H H27 1 0.6569 0.1310 0.0650 1\n H H28 1 0.6310 0.1569 0.5650 1\n H H29 1 0.8690 0.6569 0.9350 1\n H H30 1 0.3690 0.8431 0.5650 1\n H H31 1 0.1310 0.3431 0.9350 1\n C C32 1 0.6805 0.4698 0.5960 1\n C C33 1 0.1805 0.0302 0.9040 1\n C C34 1 0.3195 0.5302 0.5960 1\n C C35 1 0.8195 0.9698 0.9040 1\n C C36 1 0.4698 0.3195 0.4040 1\n C C37 1 0.0302 0.8195 0.0960 1\n C C38 1 0.5302 0.6805 0.4040 1\n C C39 1 0.9698 0.1805 0.0960 1\n C C40 1 0.7104 0.6503 0.5004 1\n C C41 1 0.2104 0.8497 0.9996 1\n C C42 1 0.2896 0.3497 0.5004 1\n C C43 1 0.7896 0.1503 0.9996 1\n C C44 1 0.6503 0.2896 0.4996 1\n C C45 1 0.8497 0.7896 0.0004 1\n C C46 1 0.3497 0.7104 0.4996 1\n C C47 1 0.1503 0.2104 0.0004 1\n C C48 1 0.5000 0.5000 0.6913 1\n C C49 1 0.0000 0.0000 0.8087 1\n C C50 1 0.5000 0.5000 0.3087 1\n C C51 1 0.0000 0.0000 0.1913 1\n", + "output": "data_image0\n_chemical_formula_structural H32C20Br\n_chemical_formula_sum \"H32 C20 Br1\"\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.8108 0.4479 0.6635 1.0000\n H H2 1.0000 0.3108 0.0521 0.8365 1.0000\n H H3 1.0000 0.1892 0.5521 0.6635 1.0000\n H H4 1.0000 0.6892 0.9479 0.8365 1.0000\n H H5 1.0000 0.4479 0.1892 0.3365 1.0000\n H H6 1.0000 0.0521 0.6892 0.1635 1.0000\n H H7 1.0000 0.5521 0.8108 0.3365 1.0000\n H H8 1.0000 0.9479 0.3108 0.1635 1.0000\n H H9 1.0000 0.5198 0.6271 0.7623 1.0000\n H H10 1.0000 0.0198 0.8729 0.7377 1.0000\n H H11 1.0000 0.4802 0.3729 0.7623 1.0000\n H H12 1.0000 0.9802 0.1271 0.7377 1.0000\n H H13 1.0000 0.6271 0.4802 0.2377 1.0000\n H H14 1.0000 0.8729 0.9802 0.2623 1.0000\n H H15 1.0000 0.3729 0.5198 0.2377 1.0000\n H H16 1.0000 0.1271 0.0198 0.2623 1.0000\n H H17 1.0000 0.7333 0.7808 0.5670 1.0000\n H H18 1.0000 0.2334 0.7192 0.9330 1.0000\n H H19 1.0000 0.2666 0.2192 0.5670 1.0000\n H H20 1.0000 0.7667 0.2808 0.9330 1.0000\n H H21 1.0000 0.7808 0.2666 0.4330 1.0000\n H H22 1.0000 0.7192 0.7667 0.0670 1.0000\n H H23 1.0000 0.2192 0.7333 0.4330 1.0000\n H H24 1.0000 0.2808 0.2334 0.0670 1.0000\n H H25 1.0000 0.8431 0.6310 0.4350 1.0000\n H H26 1.0000 0.3431 0.8690 0.0650 1.0000\n H H27 1.0000 0.1569 0.3690 0.4350 1.0000\n H H28 1.0000 0.6569 0.1310 0.0650 1.0000\n H H29 1.0000 0.6310 0.1569 0.5650 1.0000\n H H30 1.0000 0.8690 0.6569 0.9350 1.0000\n H H31 1.0000 0.3690 0.8431 0.5650 1.0000\n H H32 1.0000 0.1310 0.3431 0.9350 1.0000\n C C1 1.0000 0.6805 0.4698 0.5960 1.0000\n C C2 1.0000 0.1805 0.0302 0.9040 1.0000\n C C3 1.0000 0.3195 0.5302 0.5960 1.0000\n C C4 1.0000 0.8195 0.9698 0.9040 1.0000\n C C5 1.0000 0.4698 0.3195 0.4040 1.0000\n C C6 1.0000 0.0302 0.8195 0.0960 1.0000\n C C7 1.0000 0.5302 0.6805 0.4040 1.0000\n C C8 1.0000 0.9698 0.1805 0.0960 1.0000\n C C9 1.0000 0.7104 0.6503 0.5004 1.0000\n C C10 1.0000 0.2104 0.8497 0.9996 1.0000\n C C11 1.0000 0.2896 0.3497 0.5004 1.0000\n C C12 1.0000 0.7896 0.1503 0.9996 1.0000\n C C13 1.0000 0.6503 0.2896 0.4996 1.0000\n C C14 1.0000 0.8497 0.7896 0.0004 1.0000\n C C15 1.0000 0.3497 0.7104 0.4996 1.0000\n C C16 1.0000 0.1503 0.2104 0.0004 1.0000\n C C17 1.0000 0.5000 0.5000 0.6913 1.0000\n C C18 1.0000 0.0000 0.0000 0.8087 1.0000\n C C19 1.0000 0.5000 0.5000 0.3087 1.0000\n C C20 1.0000 0.0000 0.0000 0.1913 1.0000\n Br Br1 1.0000 0.2268 0.1479 0.7437 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 30 and 2 that are 1.3700 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_H6C3S(NO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6C3S(NO)2\n_chemical_formula_sum 'H24 C12 S4 N8 O8'\n_cell_volume 781.7460\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3853 0.6257 0.0685 1\n H H1 1 0.3853 0.8743 0.5685 1\n H H2 1 0.6147 0.3743 0.9315 1\n H H3 1 0.6147 0.1257 0.4315 1\n H H4 1 0.4723 0.7761 0.0169 1\n H H5 1 0.4723 0.7239 0.5169 1\n H H6 1 0.5277 0.2239 0.9831 1\n H H7 1 0.5277 0.2761 0.4831 1\n H H8 1 0.2840 0.1644 0.1307 1\n H H9 1 0.2840 0.3356 0.6307 1\n H H10 1 0.7160 0.8356 0.8693 1\n H H11 1 0.7160 0.6644 0.3693 1\n H H12 1 0.0168 0.5410 0.1282 1\n H H13 1 0.0168 0.9590 0.6282 1\n H H14 1 0.9832 0.4590 0.8718 1\n H H15 1 0.9832 0.0410 0.3718 1\n H H16 1 0.0291 0.6709 0.2403 1\n H H17 1 0.0291 0.8291 0.7403 1\n H H18 1 0.9709 0.3291 0.7597 1\n H H19 1 0.9709 0.1709 0.2597 1\n H H20 1 0.1832 0.5142 0.2619 1\n H H21 1 0.1832 0.9858 0.7619 1\n H H22 1 0.8168 0.4858 0.7381 1\n H H23 1 0.8168 0.0142 0.2381 1\n C C24 1 0.0896 0.6287 0.2063 1\n C C25 1 0.0896 0.8713 0.7063 1\n C C26 1 0.9104 0.3713 0.7937 1\n C C27 1 0.9104 0.1287 0.2937 1\n C C28 1 0.3835 0.9944 0.0703 1\n C C29 1 0.3835 0.5056 0.5703 1\n C C30 1 0.6165 0.0056 0.9297 1\n C C31 1 0.6165 0.4944 0.4297 1\n C C32 1 0.2486 0.8070 0.1389 1\n C C33 1 0.2486 0.6930 0.6389 1\n C C34 1 0.7514 0.1930 0.8611 1\n C C35 1 0.7514 0.3070 0.3611 1\n S S36 1 0.1513 0.9109 0.1906 1\n S S37 1 0.1513 0.5891 0.6906 1\n S S38 1 0.8487 0.0891 0.8094 1\n S S39 1 0.8487 0.4109 0.3094 1\n N N40 1 0.4164 0.7793 0.0507 1\n N N41 1 0.4164 0.7207 0.5506 1\n N N42 1 0.5836 0.2207 0.9494 1\n N N43 1 0.5836 0.2793 0.4494 1\n N N44 1 0.3050 0.9961 0.1165 1\n N N45 1 0.3050 0.5039 0.6165 1\n N N46 1 0.6950 0.0039 0.8835 1\n N N47 1 0.6950 0.4961 0.3835 1\n O O48 1 0.4165 0.1901 0.0508 1\n O O49 1 0.4165 0.3099 0.5508 1\n O O50 1 0.5835 0.8099 0.9492 1\n O O51 1 0.5835 0.6901 0.4492 1\n O O52 1 0.2618 0.5936 0.1250 1\n O O53 1 0.2618 0.9064 0.6250 1\n O O54 1 0.7382 0.4064 0.8750 1\n O O55 1 0.7382 0.0936 0.3750 1\n", + "output": "data_image0\n_chemical_formula_structural H24C12S4N8O8Lu\n_chemical_formula_sum \"H24 C12 S4 N8 O8 Lu1\"\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3853 0.6257 0.0685 1.0000\n H H2 1.0000 0.3853 0.8743 0.5685 1.0000\n H H3 1.0000 0.6147 0.3743 0.9315 1.0000\n H H4 1.0000 0.6147 0.1257 0.4315 1.0000\n H H5 1.0000 0.4723 0.7761 0.0169 1.0000\n H H6 1.0000 0.4723 0.7239 0.5169 1.0000\n H H7 1.0000 0.5277 0.2239 0.9831 1.0000\n H H8 1.0000 0.5277 0.2761 0.4831 1.0000\n H H9 1.0000 0.2840 0.1644 0.1307 1.0000\n H H10 1.0000 0.2840 0.3356 0.6307 1.0000\n H H11 1.0000 0.7160 0.8356 0.8693 1.0000\n H H12 1.0000 0.7160 0.6644 0.3693 1.0000\n H H13 1.0000 0.0168 0.5410 0.1282 1.0000\n H H14 1.0000 0.0168 0.9590 0.6282 1.0000\n H H15 1.0000 0.9832 0.4590 0.8718 1.0000\n H H16 1.0000 0.9832 0.0410 0.3718 1.0000\n H H17 1.0000 0.0291 0.6709 0.2403 1.0000\n H H18 1.0000 0.0291 0.8291 0.7403 1.0000\n H H19 1.0000 0.9709 0.3291 0.7597 1.0000\n H H20 1.0000 0.9709 0.1709 0.2597 1.0000\n H H21 1.0000 0.1832 0.5142 0.2619 1.0000\n H H22 1.0000 0.1832 0.9858 0.7619 1.0000\n H H23 1.0000 0.8168 0.4858 0.7381 1.0000\n H H24 1.0000 0.8168 0.0142 0.2381 1.0000\n C C1 1.0000 0.0896 0.6287 0.2063 1.0000\n C C2 1.0000 0.0896 0.8713 0.7063 1.0000\n C C3 1.0000 0.9104 0.3713 0.7937 1.0000\n C C4 1.0000 0.9104 0.1287 0.2937 1.0000\n C C5 1.0000 0.3835 0.9944 0.0703 1.0000\n C C6 1.0000 0.3835 0.5056 0.5703 1.0000\n C C7 1.0000 0.6165 0.0056 0.9297 1.0000\n C C8 1.0000 0.6165 0.4944 0.4297 1.0000\n C C9 1.0000 0.2486 0.8070 0.1389 1.0000\n C C10 1.0000 0.2486 0.6930 0.6389 1.0000\n C C11 1.0000 0.7514 0.1930 0.8611 1.0000\n C C12 1.0000 0.7514 0.3070 0.3611 1.0000\n S S1 1.0000 0.1513 0.9109 0.1906 1.0000\n S S2 1.0000 0.1513 0.5891 0.6906 1.0000\n S S3 1.0000 0.8487 0.0891 0.8094 1.0000\n S S4 1.0000 0.8487 0.4109 0.3094 1.0000\n N N1 1.0000 0.4164 0.7793 0.0507 1.0000\n N N2 1.0000 0.4164 0.7207 0.5507 1.0000\n N N3 1.0000 0.5836 0.2207 0.9494 1.0000\n N N4 1.0000 0.5836 0.2793 0.4494 1.0000\n N N5 1.0000 0.3050 0.9961 0.1165 1.0000\n N N6 1.0000 0.3050 0.5039 0.6165 1.0000\n N N7 1.0000 0.6950 0.0039 0.8835 1.0000\n N N8 1.0000 0.6950 0.4961 0.3835 1.0000\n O O1 1.0000 0.4165 0.1901 0.0508 1.0000\n O O2 1.0000 0.4165 0.3099 0.5508 1.0000\n O O3 1.0000 0.5835 0.8099 0.9492 1.0000\n O O4 1.0000 0.5835 0.6901 0.4492 1.0000\n O O5 1.0000 0.2618 0.5936 0.1250 1.0000\n O O6 1.0000 0.2618 0.9064 0.6250 1.0000\n O O7 1.0000 0.7382 0.4064 0.8750 1.0000\n O O8 1.0000 0.7382 0.0936 0.3750 1.0000\n Lu Lu1 1.0000 0.6153 0.2502 0.9309 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 46 and 1 that are 6.8300 Å from 46 in the cif file.", + "input": "# generated using pymatgen\ndata_Ir(SeBr3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir(SeBr3)3\n_chemical_formula_sum 'Ir4 Se12 Br36'\n_cell_volume 1681.7920\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.2446 0.7474 0.4938 1\n Ir Ir1 1 0.2554 0.2474 0.9938 1\n Ir Ir2 1 0.7554 0.2526 0.5062 1\n Ir Ir3 1 0.7446 0.7526 0.0062 1\n Se Se4 1 0.2591 0.8729 0.6231 1\n Se Se5 1 0.2409 0.3729 0.1231 1\n Se Se6 1 0.7409 0.1271 0.3769 1\n Se Se7 1 0.7591 0.6271 0.8769 1\n Se Se8 1 0.1957 0.5917 0.5864 1\n Se Se9 1 0.3043 0.0917 0.0864 1\n Se Se10 1 0.8043 0.4083 0.4136 1\n Se Se11 1 0.6957 0.9083 0.9136 1\n Se Se12 1 0.0113 0.7864 0.4569 1\n Se Se13 1 0.4887 0.2864 0.9569 1\n Se Se14 1 0.9887 0.2136 0.5431 1\n Se Se15 1 0.5113 0.7136 0.0431 1\n Br Br16 1 0.4990 0.7561 0.5294 1\n Br Br17 1 0.0010 0.2561 0.0294 1\n Br Br18 1 0.5010 0.2439 0.4706 1\n Br Br19 1 -0.0010 0.7439 0.9706 1\n Br Br20 1 0.2733 0.5933 0.3764 1\n Br Br21 1 0.2267 0.0933 0.8764 1\n Br Br22 1 0.7267 0.4067 0.6236 1\n Br Br23 1 0.7733 0.9067 0.1236 1\n Br Br24 1 0.2634 0.8867 0.3662 1\n Br Br25 1 0.2366 0.3867 0.8662 1\n Br Br26 1 0.7366 0.1133 0.6338 1\n Br Br27 1 0.7634 0.6133 0.1338 1\n Br Br28 1 0.0327 0.9374 0.6555 1\n Br Br29 1 0.4673 0.4374 0.1555 1\n Br Br30 1 0.9673 0.0626 0.3445 1\n Br Br31 1 0.5327 0.5626 0.8445 1\n Br Br32 1 0.3534 0.0403 0.5753 1\n Br Br33 1 0.1466 0.5403 0.0753 1\n Br Br34 1 0.6466 0.9597 0.4247 1\n Br Br35 1 0.8534 0.4597 0.9247 1\n Br Br36 1 0.1496 0.6505 0.7448 1\n Br Br37 1 0.3504 0.1505 0.2448 1\n Br Br38 1 0.8504 0.3495 0.2552 1\n Br Br39 1 0.6496 0.8495 0.7552 1\n Br Br40 1 0.3987 0.4930 0.6126 1\n Br Br41 1 0.1013 -0.0070 0.1126 1\n Br Br42 1 0.6013 0.5070 0.3874 1\n Br Br43 1 0.8987 0.0070 0.8874 1\n Br Br44 1 0.8699 0.6726 0.5518 1\n Br Br45 1 0.6301 0.1726 0.0518 1\n Br Br46 1 0.1301 0.3274 0.4482 1\n Br Br47 1 0.3699 0.8274 0.9482 1\n Br Br48 1 0.9393 0.7125 0.3104 1\n Br Br49 1 0.5607 0.2125 0.8104 1\n Br Br50 1 0.0607 0.2875 0.6896 1\n Br Br51 1 0.4393 0.7875 0.1896 1\n", + "output": "data_image0\n_chemical_formula_structural Ir4Se12Br36Nh\n_chemical_formula_sum \"Ir4 Se12 Br36 Nh1\"\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0000 0.2446 0.7474 0.4938 1.0000\n Ir Ir2 1.0000 0.2554 0.2474 0.9938 1.0000\n Ir Ir3 1.0000 0.7554 0.2526 0.5062 1.0000\n Ir Ir4 1.0000 0.7446 0.7526 0.0062 1.0000\n Se Se1 1.0000 0.2591 0.8729 0.6231 1.0000\n Se Se2 1.0000 0.2409 0.3729 0.1231 1.0000\n Se Se3 1.0000 0.7409 0.1271 0.3769 1.0000\n Se Se4 1.0000 0.7591 0.6271 0.8769 1.0000\n Se Se5 1.0000 0.1957 0.5917 0.5864 1.0000\n Se Se6 1.0000 0.3043 0.0917 0.0864 1.0000\n Se Se7 1.0000 0.8043 0.4083 0.4136 1.0000\n Se Se8 1.0000 0.6957 0.9083 0.9136 1.0000\n Se Se9 1.0000 0.0113 0.7864 0.4569 1.0000\n Se Se10 1.0000 0.4887 0.2864 0.9569 1.0000\n Se Se11 1.0000 0.9887 0.2136 0.5431 1.0000\n Se Se12 1.0000 0.5113 0.7136 0.0431 1.0000\n Br Br1 1.0000 0.4990 0.7561 0.5294 1.0000\n Br Br2 1.0000 0.0010 0.2561 0.0294 1.0000\n Br Br3 1.0000 0.5010 0.2439 0.4706 1.0000\n Br Br4 1.0000 0.9990 0.7439 0.9706 1.0000\n Br Br5 1.0000 0.2733 0.5933 0.3764 1.0000\n Br Br6 1.0000 0.2267 0.0933 0.8764 1.0000\n Br Br7 1.0000 0.7267 0.4067 0.6236 1.0000\n Br Br8 1.0000 0.7733 0.9067 0.1236 1.0000\n Br Br9 1.0000 0.2634 0.8867 0.3662 1.0000\n Br Br10 1.0000 0.2366 0.3867 0.8662 1.0000\n Br Br11 1.0000 0.7366 0.1133 0.6338 1.0000\n Br Br12 1.0000 0.7634 0.6133 0.1338 1.0000\n Br Br13 1.0000 0.0327 0.9374 0.6555 1.0000\n Br Br14 1.0000 0.4673 0.4374 0.1555 1.0000\n Br Br15 1.0000 0.9673 0.0626 0.3445 1.0000\n Br Br16 1.0000 0.5327 0.5626 0.8445 1.0000\n Br Br17 1.0000 0.3534 0.0403 0.5753 1.0000\n Br Br18 1.0000 0.1466 0.5403 0.0753 1.0000\n Br Br19 1.0000 0.6466 0.9597 0.4247 1.0000\n Br Br20 1.0000 0.8534 0.4597 0.9247 1.0000\n Br Br21 1.0000 0.1496 0.6505 0.7448 1.0000\n Br Br22 1.0000 0.3504 0.1505 0.2448 1.0000\n Br Br23 1.0000 0.8504 0.3495 0.2552 1.0000\n Br Br24 1.0000 0.6496 0.8495 0.7552 1.0000\n Br Br25 1.0000 0.3987 0.4930 0.6126 1.0000\n Br Br26 1.0000 0.1013 0.9930 0.1126 1.0000\n Br Br27 1.0000 0.6013 0.5070 0.3874 1.0000\n Br Br28 1.0000 0.8987 0.0070 0.8874 1.0000\n Br Br29 1.0000 0.8699 0.6726 0.5518 1.0000\n Br Br30 1.0000 0.6301 0.1726 0.0518 1.0000\n Br Br31 1.0000 0.1301 0.3274 0.4482 1.0000\n Br Br32 1.0000 0.3699 0.8274 0.9482 1.0000\n Br Br33 1.0000 0.9393 0.7125 0.3104 1.0000\n Br Br34 1.0000 0.5607 0.2125 0.8104 1.0000\n Br Br35 1.0000 0.0607 0.2875 0.6896 1.0000\n Br Br36 1.0000 0.4393 0.7875 0.1896 1.0000\n Nh Nh1 1.0000 0.2386 0.2581 0.9205 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 28 and 7 that are 4.8700 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy3(Al3Ru)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3(Al3Ru)4\n_chemical_formula_sum 'Dy6 Al24 Ru8'\n_cell_volume 631.1897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1931 0.8069 0.2500 1\n Dy Dy1 1 0.1931 0.3863 0.2500 1\n Dy Dy2 1 0.6137 0.8069 0.2500 1\n Dy Dy3 1 0.8069 0.1931 0.7500 1\n Dy Dy4 1 0.8069 0.6137 0.7500 1\n Dy Dy5 1 0.3863 0.1931 0.7500 1\n Al Al6 1 0.5611 0.4389 0.2500 1\n Al Al7 1 0.5611 0.1221 0.2500 1\n Al Al8 1 0.8779 0.4389 0.2500 1\n Al Al9 1 0.4389 0.5611 0.7500 1\n Al Al10 1 0.4389 0.8779 0.7500 1\n Al Al11 1 0.1221 0.5611 0.7500 1\n Al Al12 1 0.3247 0.1624 0.4232 1\n Al Al13 1 0.8376 0.1624 0.4232 1\n Al Al14 1 0.8376 0.6753 0.4232 1\n Al Al15 1 0.6753 0.8376 0.5768 1\n Al Al16 1 0.1624 0.8376 0.5768 1\n Al Al17 1 0.1624 0.3247 0.5769 1\n Al Al18 1 0.6753 0.8376 0.9232 1\n Al Al19 1 0.1624 0.8376 0.9232 1\n Al Al20 1 0.1624 0.3247 0.9232 1\n Al Al21 1 0.3247 0.1624 0.0768 1\n Al Al22 1 0.8376 0.1624 0.0768 1\n Al Al23 1 0.8376 0.6753 0.0768 1\n Al Al24 1 0.6667 0.3333 0.5091 1\n Al Al25 1 0.3333 0.6667 0.4909 1\n Al Al26 1 0.3333 0.6667 0.0091 1\n Al Al27 1 0.6667 0.3333 0.9909 1\n Al Al28 1 -0.0000 -0.0000 0.2500 1\n Al Al29 1 0.0000 0.0000 0.7500 1\n Ru Ru30 1 0.0000 0.0000 0.5000 1\n Ru Ru31 1 -0.0000 -0.0000 -0.0000 1\n Ru Ru32 1 0.5000 0.5000 0.5000 1\n Ru Ru33 1 0.5000 -0.0000 0.5000 1\n Ru Ru34 1 0.0000 0.5000 0.5000 1\n Ru Ru35 1 0.5000 0.5000 0.0000 1\n Ru Ru36 1 0.5000 -0.0000 0.0000 1\n Ru Ru37 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Al24Ru8Np\n_chemical_formula_sum \"Dy6 Al24 Ru8 Np1\"\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1931 0.8069 0.2500 1.0000\n Dy Dy2 1.0000 0.1931 0.3863 0.2500 1.0000\n Dy Dy3 1.0000 0.6137 0.8069 0.2500 1.0000\n Dy Dy4 1.0000 0.8069 0.1931 0.7500 1.0000\n Dy Dy5 1.0000 0.8069 0.6137 0.7500 1.0000\n Dy Dy6 1.0000 0.3863 0.1931 0.7500 1.0000\n Al Al1 1.0000 0.5611 0.4389 0.2500 1.0000\n Al Al2 1.0000 0.5611 0.1221 0.2500 1.0000\n Al Al3 1.0000 0.8779 0.4389 0.2500 1.0000\n Al Al4 1.0000 0.4389 0.5611 0.7500 1.0000\n Al Al5 1.0000 0.4389 0.8779 0.7500 1.0000\n Al Al6 1.0000 0.1221 0.5611 0.7500 1.0000\n Al Al7 1.0000 0.3247 0.1624 0.4232 1.0000\n Al Al8 1.0000 0.8376 0.1624 0.4232 1.0000\n Al Al9 1.0000 0.8376 0.6753 0.4232 1.0000\n Al Al10 1.0000 0.6753 0.8376 0.5768 1.0000\n Al Al11 1.0000 0.1624 0.8376 0.5768 1.0000\n Al Al12 1.0000 0.1624 0.3247 0.5769 1.0000\n Al Al13 1.0000 0.6753 0.8376 0.9232 1.0000\n Al Al14 1.0000 0.1624 0.8376 0.9232 1.0000\n Al Al15 1.0000 0.1624 0.3247 0.9232 1.0000\n Al Al16 1.0000 0.3247 0.1624 0.0768 1.0000\n Al Al17 1.0000 0.8376 0.1624 0.0768 1.0000\n Al Al18 1.0000 0.8376 0.6753 0.0768 1.0000\n Al Al19 1.0000 0.6667 0.3333 0.5091 1.0000\n Al Al20 1.0000 0.3333 0.6667 0.4909 1.0000\n Al Al21 1.0000 0.3333 0.6667 0.0091 1.0000\n Al Al22 1.0000 0.6667 0.3333 0.9909 1.0000\n Al Al23 1.0000 1.0000 1.0000 0.2500 1.0000\n Al Al24 1.0000 0.0000 0.0000 0.7500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru2 1.0000 1.0000 1.0000 1.0000 1.0000\n Ru Ru3 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru4 1.0000 0.5000 1.0000 0.5000 1.0000\n Ru Ru5 1.0000 0.0000 0.5000 0.5000 1.0000\n Ru Ru6 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru7 1.0000 0.5000 1.0000 0.0000 1.0000\n Ru Ru8 1.0000 0.0000 0.5000 0.0000 1.0000\n Np Np1 1.0000 0.6794 0.3588 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 6 and 8 that are 1.6200 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_SrLiAlF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiAlF6\n_chemical_formula_sum 'Sr4 Li4 Al4 F24'\n_cell_volume 449.2585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7464 0.7394 0.0000 1\n Sr Sr1 1 0.2536 0.2394 0.5000 1\n Sr Sr2 1 0.2536 0.2606 1.0000 1\n Sr Sr3 1 0.7464 0.7606 0.5000 1\n Li Li4 1 0.7380 0.0839 0.7536 1\n Li Li5 1 0.2620 0.5839 0.7464 1\n Li Li6 1 0.2620 0.9161 0.2464 1\n Li Li7 1 0.7380 0.4161 0.2536 1\n Al Al8 1 0.7606 0.0827 0.2504 1\n Al Al9 1 0.2394 0.5827 0.2496 1\n Al Al10 1 0.2394 0.9173 0.7496 1\n Al Al11 1 0.7606 0.4173 0.7504 1\n F F12 1 0.8749 0.2389 0.3532 1\n F F13 1 0.1251 0.7389 0.1468 1\n F F14 1 0.1251 0.7611 0.6468 1\n F F15 1 0.8749 0.2611 0.8532 1\n F F16 1 0.4721 0.0612 0.3537 1\n F F17 1 0.5279 0.5612 0.1463 1\n F F18 1 0.5279 0.9388 0.6463 1\n F F19 1 0.4721 0.4388 0.8537 1\n F F20 1 0.6181 0.2325 0.1514 1\n F F21 1 0.3819 0.7325 0.3486 1\n F F22 1 0.3819 0.7675 0.8486 1\n F F23 1 0.6181 0.2675 0.6514 1\n F F24 1 0.0543 0.0786 0.1508 1\n F F25 1 0.9457 0.5786 0.3492 1\n F F26 1 0.9457 0.9214 0.8492 1\n F F27 1 0.0543 0.4214 0.6508 1\n F F28 1 0.9371 0.9467 0.3520 1\n F F29 1 0.0629 0.4467 0.1480 1\n F F30 1 0.0629 0.0533 0.6480 1\n F F31 1 0.9371 0.5533 0.8520 1\n F F32 1 0.6031 0.9381 0.1501 1\n F F33 1 0.3969 0.4381 0.3499 1\n F F34 1 0.3969 0.0619 0.8499 1\n F F35 1 0.6031 0.5619 0.6501 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Li4Al4F24B\n_chemical_formula_sum \"Sr4 Li4 Al4 F24 B1\"\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7464 0.7394 0.0000 1.0000\n Sr Sr2 1.0000 0.2536 0.2394 0.5000 1.0000\n Sr Sr3 1.0000 0.2536 0.2606 1.0000 1.0000\n Sr Sr4 1.0000 0.7464 0.7606 0.5000 1.0000\n Li Li1 1.0000 0.7380 0.0839 0.7536 1.0000\n Li Li2 1.0000 0.2620 0.5839 0.7464 1.0000\n Li Li3 1.0000 0.2620 0.9161 0.2464 1.0000\n Li Li4 1.0000 0.7380 0.4161 0.2536 1.0000\n Al Al1 1.0000 0.7606 0.0827 0.2504 1.0000\n Al Al2 1.0000 0.2394 0.5827 0.2496 1.0000\n Al Al3 1.0000 0.2394 0.9173 0.7496 1.0000\n Al Al4 1.0000 0.7606 0.4173 0.7504 1.0000\n F F1 1.0000 0.8749 0.2389 0.3532 1.0000\n F F2 1.0000 0.1251 0.7389 0.1468 1.0000\n F F3 1.0000 0.1251 0.7611 0.6468 1.0000\n F F4 1.0000 0.8749 0.2611 0.8532 1.0000\n F F5 1.0000 0.4721 0.0612 0.3537 1.0000\n F F6 1.0000 0.5279 0.5612 0.1463 1.0000\n F F7 1.0000 0.5279 0.9388 0.6463 1.0000\n F F8 1.0000 0.4721 0.4388 0.8537 1.0000\n F F9 1.0000 0.6181 0.2325 0.1514 1.0000\n F F10 1.0000 0.3819 0.7325 0.3486 1.0000\n F F11 1.0000 0.3819 0.7675 0.8486 1.0000\n F F12 1.0000 0.6181 0.2675 0.6514 1.0000\n F F13 1.0000 0.0543 0.0786 0.1508 1.0000\n F F14 1.0000 0.9457 0.5786 0.3492 1.0000\n F F15 1.0000 0.9457 0.9214 0.8492 1.0000\n F F16 1.0000 0.0543 0.4214 0.6508 1.0000\n F F17 1.0000 0.9371 0.9467 0.3520 1.0000\n F F18 1.0000 0.0629 0.4467 0.1480 1.0000\n F F19 1.0000 0.0629 0.0533 0.6480 1.0000\n F F20 1.0000 0.9371 0.5533 0.8520 1.0000\n F F21 1.0000 0.6031 0.9381 0.1501 1.0000\n F F22 1.0000 0.3969 0.4381 0.3499 1.0000\n F F23 1.0000 0.3969 0.0619 0.8499 1.0000\n F F24 1.0000 0.6031 0.5619 0.6501 1.0000\n B B1 1.0000 0.3671 0.7405 0.2472 1.0000\n" + }, + { + "action_prompt": "Insert Ce between atoms at indices 18 and 11 that are 4.7900 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_P3Pb5IO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Pb5IO12\n_chemical_formula_sum 'P6 Pb10 I2 O24'\n_cell_volume 698.8990\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.9603 0.5856 0.7500 1\n P P1 1 0.6253 0.0397 0.7500 1\n P P2 1 0.4144 0.3747 0.7500 1\n P P3 1 0.0397 0.4144 0.2500 1\n P P4 1 0.3747 0.9603 0.2500 1\n P P5 1 0.5856 0.6253 0.2500 1\n Pb Pb6 1 0.3333 0.6667 0.9954 1\n Pb Pb7 1 0.6667 0.3333 0.4954 1\n Pb Pb8 1 0.6667 0.3333 0.0046 1\n Pb Pb9 1 0.3333 0.6667 0.5046 1\n Pb Pb10 1 0.7430 0.7251 0.7500 1\n Pb Pb11 1 0.9821 0.2570 0.7500 1\n Pb Pb12 1 0.2749 0.0179 0.7500 1\n Pb Pb13 1 0.2570 0.2749 0.2500 1\n Pb Pb14 1 0.0179 0.7430 0.2500 1\n Pb Pb15 1 0.7251 0.9821 0.2500 1\n I I16 1 0.0000 0.0000 0.0000 1\n I I17 1 0.0000 0.0000 0.5000 1\n O O18 1 0.1294 0.6427 0.7500 1\n O O19 1 0.5134 0.8706 0.7500 1\n O O20 1 0.3573 0.4866 0.7500 1\n O O21 1 0.8706 0.3573 0.2500 1\n O O22 1 0.4866 0.1294 0.2500 1\n O O23 1 0.6427 0.5134 0.2500 1\n O O24 1 0.8694 0.4083 0.7500 1\n O O25 1 0.5389 0.1306 0.7500 1\n O O26 1 0.5917 0.4611 0.7500 1\n O O27 1 0.1306 0.5917 0.2500 1\n O O28 1 0.4611 0.8694 0.2500 1\n O O29 1 0.4083 0.5389 0.2500 1\n O O30 1 0.9065 0.6339 0.9187 1\n O O31 1 0.7275 0.0935 0.9187 1\n O O32 1 0.3661 0.2725 0.9187 1\n O O33 1 0.0935 0.3661 0.4187 1\n O O34 1 0.2725 0.9065 0.4187 1\n O O35 1 0.6339 0.7275 0.4187 1\n O O36 1 0.0935 0.3661 0.0813 1\n O O37 1 0.2725 0.9065 0.0813 1\n O O38 1 0.6339 0.7275 0.0813 1\n O O39 1 0.9065 0.6339 0.5813 1\n O O40 1 0.7275 0.0935 0.5813 1\n O O41 1 0.3661 0.2725 0.5813 1\n", + "output": "data_image0\n_chemical_formula_structural P6Pb10I2O24Ce\n_chemical_formula_sum \"P6 Pb10 I2 O24 Ce1\"\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.9603 0.5856 0.7500 1.0000\n P P2 1.0000 0.6253 0.0397 0.7500 1.0000\n P P3 1.0000 0.4144 0.3747 0.7500 1.0000\n P P4 1.0000 0.0397 0.4144 0.2500 1.0000\n P P5 1.0000 0.3747 0.9603 0.2500 1.0000\n P P6 1.0000 0.5856 0.6253 0.2500 1.0000\n Pb Pb1 1.0000 0.3333 0.6667 0.9954 1.0000\n Pb Pb2 1.0000 0.6667 0.3333 0.4954 1.0000\n Pb Pb3 1.0000 0.6667 0.3333 0.0046 1.0000\n Pb Pb4 1.0000 0.3333 0.6667 0.5046 1.0000\n Pb Pb5 1.0000 0.7430 0.7251 0.7500 1.0000\n Pb Pb6 1.0000 0.9821 0.2570 0.7500 1.0000\n Pb Pb7 1.0000 0.2749 0.0179 0.7500 1.0000\n Pb Pb8 1.0000 0.2570 0.2749 0.2500 1.0000\n Pb Pb9 1.0000 0.0179 0.7430 0.2500 1.0000\n Pb Pb10 1.0000 0.7251 0.9821 0.2500 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1294 0.6427 0.7500 1.0000\n O O2 1.0000 0.5134 0.8706 0.7500 1.0000\n O O3 1.0000 0.3573 0.4866 0.7500 1.0000\n O O4 1.0000 0.8706 0.3573 0.2500 1.0000\n O O5 1.0000 0.4866 0.1294 0.2500 1.0000\n O O6 1.0000 0.6427 0.5134 0.2500 1.0000\n O O7 1.0000 0.8694 0.4083 0.7500 1.0000\n O O8 1.0000 0.5389 0.1306 0.7500 1.0000\n O O9 1.0000 0.5917 0.4611 0.7500 1.0000\n O O10 1.0000 0.1306 0.5917 0.2500 1.0000\n O O11 1.0000 0.4611 0.8694 0.2500 1.0000\n O O12 1.0000 0.4083 0.5389 0.2500 1.0000\n O O13 1.0000 0.9065 0.6339 0.9187 1.0000\n O O14 1.0000 0.7275 0.0935 0.9187 1.0000\n O O15 1.0000 0.3661 0.2725 0.9187 1.0000\n O O16 1.0000 0.0935 0.3661 0.4187 1.0000\n O O17 1.0000 0.2725 0.9065 0.4187 1.0000\n O O18 1.0000 0.6339 0.7275 0.4187 1.0000\n O O19 1.0000 0.0935 0.3661 0.0813 1.0000\n O O20 1.0000 0.2725 0.9065 0.0813 1.0000\n O O21 1.0000 0.6339 0.7275 0.0813 1.0000\n O O22 1.0000 0.9065 0.6339 0.5813 1.0000\n O O23 1.0000 0.7275 0.0935 0.5813 1.0000\n O O24 1.0000 0.3661 0.2725 0.5813 1.0000\n Ce Ce1 1.0000 0.4875 0.4808 0.7500 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 11 and 10 that are 7.2700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_AuCl4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuCl4O3\n_chemical_formula_sum 'Au4 Cl16 O12'\n_cell_volume 887.1992\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.5160 0.2556 0.9918 1\n Au Au1 1 0.0160 0.7444 0.5082 1\n Au Au2 1 0.4840 0.7444 0.0082 1\n Au Au3 1 0.9840 0.2556 0.4918 1\n Cl Cl4 1 0.6166 0.2306 0.1784 1\n Cl Cl5 1 0.1166 0.7694 0.3216 1\n Cl Cl6 1 0.3834 0.7694 0.8216 1\n Cl Cl7 1 0.8834 0.2306 0.6784 1\n Cl Cl8 1 0.3550 0.1260 0.1351 1\n Cl Cl9 1 0.8550 0.8740 0.3649 1\n Cl Cl10 1 0.6450 0.8740 0.8649 1\n Cl Cl11 1 0.1450 0.1260 0.6351 1\n Cl Cl12 1 0.6917 0.3751 0.8766 1\n Cl Cl13 1 0.1917 0.6249 0.6234 1\n Cl Cl14 1 0.3083 0.6249 0.1234 1\n Cl Cl15 1 0.8083 0.3751 0.3766 1\n Cl Cl16 1 0.4222 0.2858 0.8017 1\n Cl Cl17 1 0.9222 0.7142 0.6983 1\n Cl Cl18 1 0.5778 0.7142 0.1983 1\n Cl Cl19 1 0.0778 0.2858 0.3017 1\n O O20 1 0.3912 0.5185 0.3875 1\n O O21 1 0.8912 0.4815 0.1125 1\n O O22 1 0.6088 0.4815 0.6125 1\n O O23 1 0.1088 0.5185 0.8875 1\n O O24 1 0.0935 0.3278 0.9684 1\n O O25 1 0.5935 0.6722 0.5316 1\n O O26 1 0.9065 0.6722 0.0316 1\n O O27 1 0.4065 0.3278 0.4684 1\n O O28 1 0.4112 0.2314 0.4114 1\n O O29 1 0.9112 0.7686 0.0886 1\n O O30 1 0.5888 0.7686 0.5886 1\n O O31 1 0.0888 0.2314 0.9114 1\n", + "output": "data_image0\n_chemical_formula_structural Au4Cl16O12Ba\n_chemical_formula_sum \"Au4 Cl16 O12 Ba1\"\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1.0000 0.5160 0.2556 0.9918 1.0000\n Au Au2 1.0000 0.0160 0.7444 0.5082 1.0000\n Au Au3 1.0000 0.4840 0.7444 0.0082 1.0000\n Au Au4 1.0000 0.9840 0.2556 0.4918 1.0000\n Cl Cl1 1.0000 0.6166 0.2306 0.1784 1.0000\n Cl Cl2 1.0000 0.1166 0.7694 0.3216 1.0000\n Cl Cl3 1.0000 0.3834 0.7694 0.8216 1.0000\n Cl Cl4 1.0000 0.8834 0.2306 0.6784 1.0000\n Cl Cl5 1.0000 0.3550 0.1260 0.1351 1.0000\n Cl Cl6 1.0000 0.8550 0.8740 0.3649 1.0000\n Cl Cl7 1.0000 0.6450 0.8740 0.8649 1.0000\n Cl Cl8 1.0000 0.1450 0.1260 0.6351 1.0000\n Cl Cl9 1.0000 0.6917 0.3751 0.8766 1.0000\n Cl Cl10 1.0000 0.1917 0.6249 0.6234 1.0000\n Cl Cl11 1.0000 0.3083 0.6249 0.1234 1.0000\n Cl Cl12 1.0000 0.8083 0.3751 0.3766 1.0000\n Cl Cl13 1.0000 0.4222 0.2858 0.8017 1.0000\n Cl Cl14 1.0000 0.9222 0.7142 0.6983 1.0000\n Cl Cl15 1.0000 0.5778 0.7142 0.1983 1.0000\n Cl Cl16 1.0000 0.0778 0.2858 0.3017 1.0000\n O O1 1.0000 0.3912 0.5185 0.3875 1.0000\n O O2 1.0000 0.8912 0.4815 0.1125 1.0000\n O O3 1.0000 0.6088 0.4815 0.6125 1.0000\n O O4 1.0000 0.1088 0.5185 0.8875 1.0000\n O O5 1.0000 0.0935 0.3278 0.9684 1.0000\n O O6 1.0000 0.5935 0.6722 0.5316 1.0000\n O O7 1.0000 0.9065 0.6722 0.0316 1.0000\n O O8 1.0000 0.4065 0.3278 0.4684 1.0000\n O O9 1.0000 0.4112 0.2314 0.4114 1.0000\n O O10 1.0000 0.9112 0.7686 0.0886 1.0000\n O O11 1.0000 0.5888 0.7686 0.5886 1.0000\n O O12 1.0000 0.0888 0.2314 0.9114 1.0000\n Ba Ba1 1.0000 0.5163 0.6815 0.8058 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 11 and 13 that are 2.1500 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_SrUP2(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrUP2(HO5)2\n_chemical_formula_sum 'Sr2 U2 P4 H4 O20'\n_cell_volume 497.8205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3130 0.2319 0.9042 1\n Sr Sr1 1 0.6870 0.7681 0.0958 1\n U U2 1 0.2294 0.8192 0.4719 1\n U U3 1 0.7706 0.1808 0.5281 1\n P P4 1 0.2393 0.0650 0.2448 1\n P P5 1 0.7607 0.9350 0.7552 1\n P P6 1 0.2956 0.4902 0.6604 1\n P P7 1 0.7044 0.5098 0.3396 1\n H H8 1 0.2133 0.2251 0.2943 1\n H H9 1 0.7867 0.7749 0.7057 1\n H H10 1 0.3819 0.4491 0.5488 1\n H H11 1 0.6181 0.5509 0.4512 1\n O O12 1 0.2683 0.0531 0.0854 1\n O O13 1 0.7317 0.9469 0.9146 1\n O O14 1 0.4190 0.0712 0.3919 1\n O O15 1 0.5810 0.9288 0.6081 1\n O O16 1 0.4394 0.5186 0.8342 1\n O O17 1 0.5606 0.4814 0.1658 1\n O O18 1 0.2548 0.6561 0.6416 1\n O O19 1 0.7452 0.3439 0.3584 1\n O O20 1 0.0632 0.9123 0.2404 1\n O O21 1 0.9368 0.0877 0.7596 1\n O O22 1 0.2384 0.9976 0.6357 1\n O O23 1 0.7616 0.0024 0.3643 1\n O O24 1 0.2360 0.6477 0.3150 1\n O O25 1 0.7640 0.3523 0.6850 1\n O O26 1 0.8968 0.6744 0.3924 1\n O O27 1 0.1032 0.3256 0.6076 1\n O O28 1 0.9452 0.5885 0.9775 1\n O O29 1 0.0548 0.4115 0.0225 1\n O O30 1 0.7012 0.2277 0.0109 1\n O O31 1 0.2988 0.7723 0.9891 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2U2P4H4O20Tb\n_chemical_formula_sum \"Sr2 U2 P4 H4 O20 Tb1\"\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3130 0.2319 0.9042 1.0000\n Sr Sr2 1.0000 0.6870 0.7681 0.0958 1.0000\n U U1 1.0000 0.2294 0.8192 0.4719 1.0000\n U U2 1.0000 0.7706 0.1808 0.5281 1.0000\n P P1 1.0000 0.2393 0.0650 0.2448 1.0000\n P P2 1.0000 0.7607 0.9350 0.7552 1.0000\n P P3 1.0000 0.2956 0.4902 0.6604 1.0000\n P P4 1.0000 0.7044 0.5098 0.3396 1.0000\n H H1 1.0000 0.2133 0.2251 0.2943 1.0000\n H H2 1.0000 0.7867 0.7749 0.7057 1.0000\n H H3 1.0000 0.3819 0.4491 0.5488 1.0000\n H H4 1.0000 0.6181 0.5509 0.4512 1.0000\n O O1 1.0000 0.2683 0.0531 0.0854 1.0000\n O O2 1.0000 0.7317 0.9469 0.9146 1.0000\n O O3 1.0000 0.4190 0.0712 0.3919 1.0000\n O O4 1.0000 0.5810 0.9288 0.6081 1.0000\n O O5 1.0000 0.4394 0.5186 0.8342 1.0000\n O O6 1.0000 0.5606 0.4814 0.1658 1.0000\n O O7 1.0000 0.2548 0.6561 0.6416 1.0000\n O O8 1.0000 0.7452 0.3439 0.3584 1.0000\n O O9 1.0000 0.0632 0.9123 0.2404 1.0000\n O O10 1.0000 0.9368 0.0877 0.7596 1.0000\n O O11 1.0000 0.2384 0.9976 0.6357 1.0000\n O O12 1.0000 0.7616 0.0024 0.3643 1.0000\n O O13 1.0000 0.2360 0.6477 0.3150 1.0000\n O O14 1.0000 0.7640 0.3523 0.6850 1.0000\n O O15 1.0000 0.8968 0.6744 0.3924 1.0000\n O O16 1.0000 0.1032 0.3256 0.6076 1.0000\n O O17 1.0000 0.9452 0.5885 0.9775 1.0000\n O O18 1.0000 0.0548 0.4115 0.0225 1.0000\n O O19 1.0000 0.7012 0.2277 0.0109 1.0000\n O O20 1.0000 0.2988 0.7723 0.9891 1.0000\n Tb Tb1 1.0000 0.6736 0.7444 0.6776 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 56 and 77 that are 2.6100 Å from 56 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn7Zn4Si2(AsO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn7Zn4Si2(AsO12)2\n_chemical_formula_sum 'Mn14 Zn8 Si4 As4 O48'\n_cell_volume 910.9822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.6669 0.3338 0.5000 1\n Mn Mn3 1 0.1669 0.3338 0.0000 1\n Mn Mn4 1 0.3331 0.6662 0.5000 1\n Mn Mn5 1 0.8331 0.6662 0.0000 1\n Mn Mn6 1 0.8467 0.1827 0.3681 1\n Mn Mn7 1 0.3360 0.1827 0.6319 1\n Mn Mn8 1 0.8360 0.1827 0.8681 1\n Mn Mn9 1 0.3467 0.1827 0.1319 1\n Mn Mn10 1 0.1533 0.8173 0.6319 1\n Mn Mn11 1 0.6640 0.8173 0.3681 1\n Mn Mn12 1 0.1640 0.8173 0.1319 1\n Mn Mn13 1 0.6533 0.8173 0.8681 1\n Zn Zn14 1 0.3161 0.3480 0.3838 1\n Zn Zn15 1 0.0319 0.3480 0.6162 1\n Zn Zn16 1 0.5319 0.3480 0.8838 1\n Zn Zn17 1 0.8161 0.3480 0.1162 1\n Zn Zn18 1 0.6839 0.6520 0.6162 1\n Zn Zn19 1 0.9681 0.6520 0.3838 1\n Zn Zn20 1 0.4681 0.6520 0.1162 1\n Zn Zn21 1 0.1839 0.6520 0.8838 1\n Si Si22 1 0.1375 0.5000 0.2500 1\n Si Si23 1 0.3625 0.5000 0.7500 1\n Si Si24 1 0.8625 0.5000 0.7500 1\n Si Si25 1 0.6375 0.5000 0.2500 1\n As As26 1 0.1211 0.0000 0.3643 1\n As As27 1 0.8789 0.0000 0.6357 1\n As As28 1 0.3789 0.0000 0.8643 1\n As As29 1 0.6211 0.0000 0.1357 1\n O O30 1 0.7659 0.0000 0.5144 1\n O O31 1 0.2341 0.0000 0.4856 1\n O O32 1 0.7341 0.0000 0.0144 1\n O O33 1 0.2659 0.0000 0.9856 1\n O O34 1 0.0888 0.1586 0.3658 1\n O O35 1 0.0699 0.1586 0.6342 1\n O O36 1 0.5699 0.1586 0.8658 1\n O O37 1 0.5888 0.1586 0.1342 1\n O O38 1 0.9112 0.8414 0.6342 1\n O O39 1 0.9301 0.8414 0.3658 1\n O O40 1 0.4301 0.8414 0.1342 1\n O O41 1 0.4112 0.8414 0.8658 1\n O O42 1 0.7386 0.4956 0.3694 1\n O O43 1 0.7570 0.4956 0.6306 1\n O O44 1 0.2570 0.4956 0.8694 1\n O O45 1 0.2386 0.4956 0.1306 1\n O O46 1 0.2614 0.5044 0.6306 1\n O O47 1 0.2430 0.5044 0.3694 1\n O O48 1 0.7430 0.5044 0.1306 1\n O O49 1 0.7614 0.5044 0.8694 1\n O O50 1 0.7447 0.0000 0.2562 1\n O O51 1 0.2553 0.0000 0.7438 1\n O O52 1 0.7553 0.0000 0.7562 1\n O O53 1 0.2447 0.0000 0.2438 1\n O O54 1 0.9568 0.3485 0.2476 1\n O O55 1 0.3916 0.3485 0.7524 1\n O O56 1 0.8916 0.3485 0.7476 1\n O O57 1 0.4568 0.3485 0.2524 1\n O O58 1 0.0432 0.6515 0.7524 1\n O O59 1 0.6084 0.6515 0.2476 1\n O O60 1 0.1084 0.6515 0.2524 1\n O O61 1 0.5432 0.6515 0.7476 1\n O O62 1 0.8879 0.3267 0.4856 1\n O O63 1 0.4388 0.3267 0.5144 1\n O O64 1 0.9388 0.3267 0.9856 1\n O O65 1 0.3879 0.3267 0.0144 1\n O O66 1 0.1121 0.6733 0.5144 1\n O O67 1 0.5612 0.6733 0.4856 1\n O O68 1 0.0612 0.6733 0.0144 1\n O O69 1 0.6121 0.6733 0.9856 1\n O O70 1 0.6146 0.1586 0.3919 1\n O O71 1 0.5440 0.1586 0.6081 1\n O O72 1 0.0440 0.1586 0.8919 1\n O O73 1 0.1146 0.1586 0.1081 1\n O O74 1 0.3854 0.8414 0.6081 1\n O O75 1 0.4560 0.8414 0.3919 1\n O O76 1 0.9560 0.8414 0.1081 1\n O O77 1 0.8854 0.8414 0.8919 1\n", + "output": "data_image0\n_chemical_formula_structural Mn14Zn8Si4As4O48Ru\n_chemical_formula_sum \"Mn14 Zn8 Si4 As4 O48 Ru1\"\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.6669 0.3338 0.5000 1.0000\n Mn Mn4 1.0000 0.1669 0.3338 0.0000 1.0000\n Mn Mn5 1.0000 0.3331 0.6662 0.5000 1.0000\n Mn Mn6 1.0000 0.8331 0.6662 0.0000 1.0000\n Mn Mn7 1.0000 0.8467 0.1827 0.3681 1.0000\n Mn Mn8 1.0000 0.3360 0.1827 0.6319 1.0000\n Mn Mn9 1.0000 0.8360 0.1827 0.8681 1.0000\n Mn Mn10 1.0000 0.3467 0.1827 0.1319 1.0000\n Mn Mn11 1.0000 0.1533 0.8173 0.6319 1.0000\n Mn Mn12 1.0000 0.6640 0.8173 0.3681 1.0000\n Mn Mn13 1.0000 0.1640 0.8173 0.1319 1.0000\n Mn Mn14 1.0000 0.6533 0.8173 0.8681 1.0000\n Zn Zn1 1.0000 0.3161 0.3480 0.3838 1.0000\n Zn Zn2 1.0000 0.0319 0.3480 0.6162 1.0000\n Zn Zn3 1.0000 0.5319 0.3480 0.8838 1.0000\n Zn Zn4 1.0000 0.8161 0.3480 0.1162 1.0000\n Zn Zn5 1.0000 0.6839 0.6520 0.6162 1.0000\n Zn Zn6 1.0000 0.9681 0.6520 0.3838 1.0000\n Zn Zn7 1.0000 0.4681 0.6520 0.1162 1.0000\n Zn Zn8 1.0000 0.1839 0.6520 0.8838 1.0000\n Si Si1 1.0000 0.1375 0.5000 0.2500 1.0000\n Si Si2 1.0000 0.3625 0.5000 0.7500 1.0000\n Si Si3 1.0000 0.8625 0.5000 0.7500 1.0000\n Si Si4 1.0000 0.6375 0.5000 0.2500 1.0000\n As As1 1.0000 0.1211 0.0000 0.3643 1.0000\n As As2 1.0000 0.8789 0.0000 0.6357 1.0000\n As As3 1.0000 0.3789 0.0000 0.8643 1.0000\n As As4 1.0000 0.6211 0.0000 0.1357 1.0000\n O O1 1.0000 0.7659 0.0000 0.5144 1.0000\n O O2 1.0000 0.2341 0.0000 0.4856 1.0000\n O O3 1.0000 0.7341 0.0000 0.0144 1.0000\n O O4 1.0000 0.2659 0.0000 0.9856 1.0000\n O O5 1.0000 0.0888 0.1586 0.3658 1.0000\n O O6 1.0000 0.0699 0.1586 0.6342 1.0000\n O O7 1.0000 0.5699 0.1586 0.8658 1.0000\n O O8 1.0000 0.5888 0.1586 0.1342 1.0000\n O O9 1.0000 0.9112 0.8414 0.6342 1.0000\n O O10 1.0000 0.9301 0.8414 0.3658 1.0000\n O O11 1.0000 0.4301 0.8414 0.1342 1.0000\n O O12 1.0000 0.4112 0.8414 0.8658 1.0000\n O O13 1.0000 0.7386 0.4956 0.3694 1.0000\n O O14 1.0000 0.7569 0.4956 0.6306 1.0000\n O O15 1.0000 0.2570 0.4956 0.8694 1.0000\n O O16 1.0000 0.2386 0.4956 0.1306 1.0000\n O O17 1.0000 0.2614 0.5044 0.6306 1.0000\n O O18 1.0000 0.2430 0.5044 0.3694 1.0000\n O O19 1.0000 0.7430 0.5044 0.1306 1.0000\n O O20 1.0000 0.7614 0.5044 0.8694 1.0000\n O O21 1.0000 0.7447 0.0000 0.2562 1.0000\n O O22 1.0000 0.2553 0.0000 0.7438 1.0000\n O O23 1.0000 0.7553 0.0000 0.7562 1.0000\n O O24 1.0000 0.2447 0.0000 0.2438 1.0000\n O O25 1.0000 0.9568 0.3485 0.2476 1.0000\n O O26 1.0000 0.3916 0.3485 0.7524 1.0000\n O O27 1.0000 0.8916 0.3485 0.7476 1.0000\n O O28 1.0000 0.4568 0.3485 0.2524 1.0000\n O O29 1.0000 0.0432 0.6515 0.7524 1.0000\n O O30 1.0000 0.6084 0.6515 0.2476 1.0000\n O O31 1.0000 0.1084 0.6515 0.2524 1.0000\n O O32 1.0000 0.5432 0.6515 0.7476 1.0000\n O O33 1.0000 0.8879 0.3267 0.4856 1.0000\n O O34 1.0000 0.4388 0.3267 0.5144 1.0000\n O O35 1.0000 0.9388 0.3267 0.9856 1.0000\n O O36 1.0000 0.3879 0.3267 0.0144 1.0000\n O O37 1.0000 0.1121 0.6733 0.5144 1.0000\n O O38 1.0000 0.5612 0.6733 0.4856 1.0000\n O O39 1.0000 0.0612 0.6733 0.0144 1.0000\n O O40 1.0000 0.6121 0.6733 0.9856 1.0000\n O O41 1.0000 0.6146 0.1586 0.3919 1.0000\n O O42 1.0000 0.5440 0.1586 0.6081 1.0000\n O O43 1.0000 0.0440 0.1586 0.8919 1.0000\n O O44 1.0000 0.1146 0.1586 0.1081 1.0000\n O O45 1.0000 0.3854 0.8414 0.6081 1.0000\n O O46 1.0000 0.4560 0.8414 0.3919 1.0000\n O O47 1.0000 0.9560 0.8414 0.1081 1.0000\n O O48 1.0000 0.8854 0.8414 0.8919 1.0000\n Ru Ru1 1.0000 0.8885 0.5947 0.8197 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 36 and 26 that are 5.8200 Å from 36 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2S3O20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2S3O20\n_chemical_formula_sum 'Pr4 S6 O40'\n_cell_volume 808.0446\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8466 0.8063 0.3838 1\n Pr Pr1 1 0.1937 0.1534 0.1162 1\n Pr Pr2 1 0.1534 0.1937 0.6162 1\n Pr Pr3 1 0.8063 0.8466 0.8838 1\n S S4 1 0.2261 0.1673 0.4108 1\n S S5 1 0.8327 0.7739 0.0892 1\n S S6 1 0.7739 0.8327 0.5892 1\n S S7 1 0.1673 0.2261 0.9108 1\n S S8 1 0.3255 0.6745 0.2500 1\n S S9 1 0.6745 0.3255 0.7500 1\n O O10 1 0.2266 0.0870 0.4891 1\n O O11 1 0.9130 0.7734 0.0109 1\n O O12 1 0.7734 0.9130 0.5109 1\n O O13 1 0.0870 0.2266 0.9891 1\n O O14 1 0.0727 0.4141 0.4080 1\n O O15 1 0.5859 0.9273 0.0920 1\n O O16 1 0.9273 0.5859 0.5920 1\n O O17 1 0.4141 0.0727 0.9080 1\n O O18 1 0.1628 0.0667 0.3612 1\n O O19 1 0.9333 0.8372 0.1388 1\n O O20 1 0.8372 0.9333 0.6388 1\n O O21 1 0.0667 0.1628 0.8612 1\n O O22 1 0.4554 0.0981 0.3861 1\n O O23 1 0.9019 0.5446 0.1139 1\n O O24 1 0.5446 0.9019 0.6139 1\n O O25 1 0.0981 0.4554 0.8861 1\n O O26 1 0.4070 0.5001 0.1950 1\n O O27 1 0.4999 0.5930 0.3050 1\n O O28 1 0.5930 0.4999 0.8050 1\n O O29 1 0.5001 0.4070 0.6950 1\n O O30 1 0.1198 0.7219 0.2903 1\n O O31 1 0.2781 0.8802 0.2097 1\n O O32 1 0.8802 0.2781 0.7097 1\n O O33 1 0.7219 0.1198 0.7903 1\n O O34 1 0.8288 0.1556 0.3766 1\n O O35 1 0.8444 0.1712 0.1234 1\n O O36 1 0.1712 0.8444 0.6234 1\n O O37 1 0.1556 0.8288 0.8766 1\n O O38 1 0.6660 0.7522 0.2920 1\n O O39 1 0.2478 0.3340 0.2080 1\n O O40 1 0.3340 0.2478 0.7080 1\n O O41 1 0.7522 0.6660 0.7920 1\n O O42 1 0.2468 0.6397 0.4628 1\n O O43 1 0.3603 0.7532 0.0372 1\n O O44 1 0.7532 0.3603 0.5372 1\n O O45 1 0.6397 0.2468 0.9628 1\n O O46 1 0.6682 0.5265 0.4949 1\n O O47 1 0.4735 0.3318 0.0051 1\n O O48 1 0.3318 0.4735 0.5051 1\n O O49 1 0.5265 0.6682 0.9949 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4S6O40Zn\n_chemical_formula_sum \"Pr4 S6 O40 Zn1\"\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.8466 0.8063 0.3838 1.0000\n Pr Pr2 1.0000 0.1937 0.1534 0.1162 1.0000\n Pr Pr3 1.0000 0.1534 0.1937 0.6162 1.0000\n Pr Pr4 1.0000 0.8063 0.8466 0.8838 1.0000\n S S1 1.0000 0.2261 0.1673 0.4108 1.0000\n S S2 1.0000 0.8327 0.7739 0.0892 1.0000\n S S3 1.0000 0.7739 0.8327 0.5892 1.0000\n S S4 1.0000 0.1673 0.2261 0.9108 1.0000\n S S5 1.0000 0.3255 0.6745 0.2500 1.0000\n S S6 1.0000 0.6745 0.3255 0.7500 1.0000\n O O1 1.0000 0.2266 0.0870 0.4891 1.0000\n O O2 1.0000 0.9130 0.7734 0.0109 1.0000\n O O3 1.0000 0.7734 0.9130 0.5109 1.0000\n O O4 1.0000 0.0870 0.2266 0.9891 1.0000\n O O5 1.0000 0.0727 0.4141 0.4080 1.0000\n O O6 1.0000 0.5859 0.9273 0.0920 1.0000\n O O7 1.0000 0.9273 0.5859 0.5920 1.0000\n O O8 1.0000 0.4141 0.0727 0.9080 1.0000\n O O9 1.0000 0.1628 0.0667 0.3612 1.0000\n O O10 1.0000 0.9333 0.8372 0.1388 1.0000\n O O11 1.0000 0.8372 0.9333 0.6388 1.0000\n O O12 1.0000 0.0667 0.1628 0.8612 1.0000\n O O13 1.0000 0.4554 0.0981 0.3861 1.0000\n O O14 1.0000 0.9019 0.5446 0.1139 1.0000\n O O15 1.0000 0.5446 0.9019 0.6139 1.0000\n O O16 1.0000 0.0981 0.4554 0.8861 1.0000\n O O17 1.0000 0.4070 0.5001 0.1950 1.0000\n O O18 1.0000 0.4999 0.5930 0.3050 1.0000\n O O19 1.0000 0.5930 0.4999 0.8050 1.0000\n O O20 1.0000 0.5001 0.4070 0.6950 1.0000\n O O21 1.0000 0.1198 0.7219 0.2903 1.0000\n O O22 1.0000 0.2781 0.8802 0.2097 1.0000\n O O23 1.0000 0.8802 0.2781 0.7097 1.0000\n O O24 1.0000 0.7219 0.1198 0.7903 1.0000\n O O25 1.0000 0.8288 0.1556 0.3766 1.0000\n O O26 1.0000 0.8444 0.1712 0.1234 1.0000\n O O27 1.0000 0.1712 0.8444 0.6234 1.0000\n O O28 1.0000 0.1556 0.8288 0.8766 1.0000\n O O29 1.0000 0.6660 0.7522 0.2920 1.0000\n O O30 1.0000 0.2478 0.3340 0.2080 1.0000\n O O31 1.0000 0.3340 0.2478 0.7080 1.0000\n O O32 1.0000 0.7522 0.6660 0.7920 1.0000\n O O33 1.0000 0.2468 0.6397 0.4628 1.0000\n O O34 1.0000 0.3603 0.7532 0.0372 1.0000\n O O35 1.0000 0.7532 0.3603 0.5372 1.0000\n O O36 1.0000 0.6397 0.2468 0.9628 1.0000\n O O37 1.0000 0.6682 0.5265 0.4949 1.0000\n O O38 1.0000 0.4735 0.3318 0.0051 1.0000\n O O39 1.0000 0.3318 0.4735 0.5051 1.0000\n O O40 1.0000 0.5265 0.6682 0.9949 1.0000\n Zn Zn1 1.0000 0.3394 0.5989 0.3179 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 41 and 31 that are 4.5400 Å from 41 in the cif file.", + "input": "# generated using pymatgen\ndata_ScGe2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGe2Ru\n_chemical_formula_sum 'Sc12 Ge24 Ru12'\n_cell_volume 799.4572\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.2409 0.8243 0.4501 1\n Sc Sc1 1 0.2409 0.1757 0.5499 1\n Sc Sc2 1 0.7591 0.3243 0.0499 1\n Sc Sc3 1 0.7591 0.6757 0.9501 1\n Sc Sc4 1 0.7591 0.1757 0.5499 1\n Sc Sc5 1 0.7591 0.8243 0.4501 1\n Sc Sc6 1 0.2409 0.6757 0.9501 1\n Sc Sc7 1 0.2409 0.3243 0.0499 1\n Sc Sc8 1 0.0000 0.8355 0.1784 1\n Sc Sc9 1 0.0000 0.1645 0.8216 1\n Sc Sc10 1 0.0000 0.3355 0.3216 1\n Sc Sc11 1 0.0000 0.6645 0.6784 1\n Ge Ge12 1 0.3449 0.8392 0.1802 1\n Ge Ge13 1 0.3449 0.1608 0.8198 1\n Ge Ge14 1 0.6551 0.3392 0.3198 1\n Ge Ge15 1 0.6551 0.6608 0.6802 1\n Ge Ge16 1 0.6551 0.1608 0.8198 1\n Ge Ge17 1 0.6551 0.8392 0.1802 1\n Ge Ge18 1 0.3449 0.6608 0.6802 1\n Ge Ge19 1 0.3449 0.3392 0.3198 1\n Ge Ge20 1 0.5000 0.5373 0.1171 1\n Ge Ge21 1 0.5000 0.4627 0.8829 1\n Ge Ge22 1 0.5000 0.0373 0.3829 1\n Ge Ge23 1 0.5000 0.9627 0.6171 1\n Ge Ge24 1 0.0000 0.5367 0.1175 1\n Ge Ge25 1 0.0000 0.4633 0.8825 1\n Ge Ge26 1 0.0000 0.0367 0.3825 1\n Ge Ge27 1 0.0000 0.9633 0.6175 1\n Ge Ge28 1 0.5000 0.6303 0.4045 1\n Ge Ge29 1 0.5000 0.3697 0.5955 1\n Ge Ge30 1 0.5000 0.1303 0.0955 1\n Ge Ge31 1 0.5000 0.8697 0.9045 1\n Ge Ge32 1 0.0000 0.6327 0.3983 1\n Ge Ge33 1 0.0000 0.3673 0.6017 1\n Ge Ge34 1 0.0000 0.1327 0.1017 1\n Ge Ge35 1 0.0000 0.8673 0.8983 1\n Ru Ru36 1 0.2492 0.5889 0.2382 1\n Ru Ru37 1 0.2492 0.4111 0.7618 1\n Ru Ru38 1 0.7508 0.0889 0.2618 1\n Ru Ru39 1 0.7508 0.9111 0.7382 1\n Ru Ru40 1 0.7508 0.4111 0.7618 1\n Ru Ru41 1 0.7508 0.5889 0.2382 1\n Ru Ru42 1 0.2492 0.9111 0.7382 1\n Ru Ru43 1 0.2492 0.0889 0.2618 1\n Ru Ru44 1 0.2463 0.5000 0.5000 1\n Ru Ru45 1 0.7537 0.0000 0.0000 1\n Ru Ru46 1 0.7537 0.5000 0.5000 1\n Ru Ru47 1 0.2463 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sc12Ge24Ru12S\n_chemical_formula_sum \"Sc12 Ge24 Ru12 S1\"\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.2409 0.8243 0.4501 1.0000\n Sc Sc2 1.0000 0.2409 0.1757 0.5499 1.0000\n Sc Sc3 1.0000 0.7591 0.3243 0.0499 1.0000\n Sc Sc4 1.0000 0.7591 0.6757 0.9501 1.0000\n Sc Sc5 1.0000 0.7591 0.1757 0.5499 1.0000\n Sc Sc6 1.0000 0.7591 0.8243 0.4501 1.0000\n Sc Sc7 1.0000 0.2409 0.6757 0.9501 1.0000\n Sc Sc8 1.0000 0.2409 0.3243 0.0499 1.0000\n Sc Sc9 1.0000 0.0000 0.8355 0.1784 1.0000\n Sc Sc10 1.0000 0.0000 0.1645 0.8216 1.0000\n Sc Sc11 1.0000 0.0000 0.3355 0.3216 1.0000\n Sc Sc12 1.0000 0.0000 0.6645 0.6784 1.0000\n Ge Ge1 1.0000 0.3449 0.8392 0.1802 1.0000\n Ge Ge2 1.0000 0.3449 0.1608 0.8198 1.0000\n Ge Ge3 1.0000 0.6551 0.3392 0.3198 1.0000\n Ge Ge4 1.0000 0.6551 0.6608 0.6802 1.0000\n Ge Ge5 1.0000 0.6551 0.1608 0.8198 1.0000\n Ge Ge6 1.0000 0.6551 0.8392 0.1802 1.0000\n Ge Ge7 1.0000 0.3449 0.6608 0.6802 1.0000\n Ge Ge8 1.0000 0.3449 0.3392 0.3198 1.0000\n Ge Ge9 1.0000 0.5000 0.5373 0.1171 1.0000\n Ge Ge10 1.0000 0.5000 0.4627 0.8829 1.0000\n Ge Ge11 1.0000 0.5000 0.0373 0.3829 1.0000\n Ge Ge12 1.0000 0.5000 0.9627 0.6171 1.0000\n Ge Ge13 1.0000 0.0000 0.5367 0.1175 1.0000\n Ge Ge14 1.0000 0.0000 0.4633 0.8825 1.0000\n Ge Ge15 1.0000 0.0000 0.0367 0.3825 1.0000\n Ge Ge16 1.0000 0.0000 0.9633 0.6175 1.0000\n Ge Ge17 1.0000 0.5000 0.6303 0.4045 1.0000\n Ge Ge18 1.0000 0.5000 0.3697 0.5955 1.0000\n Ge Ge19 1.0000 0.5000 0.1303 0.0955 1.0000\n Ge Ge20 1.0000 0.5000 0.8697 0.9045 1.0000\n Ge Ge21 1.0000 0.0000 0.6327 0.3983 1.0000\n Ge Ge22 1.0000 0.0000 0.3673 0.6017 1.0000\n Ge Ge23 1.0000 0.0000 0.1327 0.1017 1.0000\n Ge Ge24 1.0000 0.0000 0.8673 0.8983 1.0000\n Ru Ru1 1.0000 0.2492 0.5889 0.2382 1.0000\n Ru Ru2 1.0000 0.2492 0.4111 0.7618 1.0000\n Ru Ru3 1.0000 0.7508 0.0889 0.2618 1.0000\n Ru Ru4 1.0000 0.7508 0.9111 0.7382 1.0000\n Ru Ru5 1.0000 0.7508 0.4111 0.7618 1.0000\n Ru Ru6 1.0000 0.7508 0.5889 0.2382 1.0000\n Ru Ru7 1.0000 0.2492 0.9111 0.7382 1.0000\n Ru Ru8 1.0000 0.2492 0.0889 0.2618 1.0000\n Ru Ru9 1.0000 0.2463 0.5000 0.5000 1.0000\n Ru Ru10 1.0000 0.7537 0.0000 0.0000 1.0000\n Ru Ru11 1.0000 0.7537 0.5000 0.5000 1.0000\n Ru Ru12 1.0000 0.2463 0.0000 0.0000 1.0000\n S S1 1.0000 0.6032 0.7541 0.6303 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 20 and 27 that are 1.7100 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_KS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KS3\n_chemical_formula_sum 'K8 S24'\n_cell_volume 903.0721\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8020 0.6382 0.0195 1\n K K1 1 0.3020 0.8618 0.5195 1\n K K2 1 0.1980 0.3618 0.9805 1\n K K3 1 0.6980 0.1382 0.4805 1\n K K4 1 0.7146 0.6149 0.4172 1\n K K5 1 0.2146 0.8851 0.9172 1\n K K6 1 0.2854 0.3851 0.5828 1\n K K7 1 0.7854 0.1149 0.0828 1\n S S8 1 0.7037 0.3742 0.9947 1\n S S9 1 0.2037 0.1258 0.4947 1\n S S10 1 0.2963 0.6258 0.0053 1\n S S11 1 0.7963 0.8742 0.5053 1\n S S12 1 0.6898 0.4174 0.1572 1\n S S13 1 0.1898 0.0826 0.6572 1\n S S14 1 0.3102 0.5826 0.8428 1\n S S15 1 0.8102 0.9174 0.3428 1\n S S16 1 0.8976 0.3259 0.2770 1\n S S17 1 0.3976 0.1741 0.7770 1\n S S18 1 0.1024 0.6741 0.7230 1\n S S19 1 0.6024 0.8259 0.2230 1\n S S20 1 0.2129 0.3861 0.2731 1\n S S21 1 0.7129 0.1139 0.7731 1\n S S22 1 0.7871 0.6139 0.7269 1\n S S23 1 0.2871 0.8861 0.2269 1\n S S24 1 0.2023 0.5551 0.2764 1\n S S25 1 0.7023 0.9449 0.7764 1\n S S26 1 0.7977 0.4449 0.7236 1\n S S27 1 0.2977 0.0551 0.2236 1\n S S28 1 0.2194 0.6109 0.4388 1\n S S29 1 0.7194 0.8891 0.9388 1\n S S30 1 0.7806 0.3891 0.5612 1\n S S31 1 0.2806 0.1109 0.0612 1\n", + "output": "data_image0\n_chemical_formula_structural K8S24Sn\n_chemical_formula_sum \"K8 S24 Sn1\"\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8020 0.6382 0.0195 1.0000\n K K2 1.0000 0.3020 0.8618 0.5195 1.0000\n K K3 1.0000 0.1980 0.3618 0.9805 1.0000\n K K4 1.0000 0.6980 0.1382 0.4805 1.0000\n K K5 1.0000 0.7146 0.6149 0.4172 1.0000\n K K6 1.0000 0.2146 0.8851 0.9172 1.0000\n K K7 1.0000 0.2854 0.3851 0.5828 1.0000\n K K8 1.0000 0.7854 0.1149 0.0828 1.0000\n S S1 1.0000 0.7037 0.3742 0.9947 1.0000\n S S2 1.0000 0.2037 0.1258 0.4947 1.0000\n S S3 1.0000 0.2963 0.6258 0.0053 1.0000\n S S4 1.0000 0.7963 0.8742 0.5053 1.0000\n S S5 1.0000 0.6898 0.4174 0.1572 1.0000\n S S6 1.0000 0.1898 0.0826 0.6572 1.0000\n S S7 1.0000 0.3102 0.5826 0.8428 1.0000\n S S8 1.0000 0.8102 0.9174 0.3428 1.0000\n S S9 1.0000 0.8976 0.3259 0.2770 1.0000\n S S10 1.0000 0.3976 0.1741 0.7770 1.0000\n S S11 1.0000 0.1024 0.6741 0.7230 1.0000\n S S12 1.0000 0.6024 0.8259 0.2230 1.0000\n S S13 1.0000 0.2129 0.3861 0.2731 1.0000\n S S14 1.0000 0.7129 0.1139 0.7731 1.0000\n S S15 1.0000 0.7871 0.6139 0.7269 1.0000\n S S16 1.0000 0.2871 0.8861 0.2269 1.0000\n S S17 1.0000 0.2023 0.5551 0.2764 1.0000\n S S18 1.0000 0.7023 0.9449 0.7764 1.0000\n S S19 1.0000 0.7977 0.4449 0.7236 1.0000\n S S20 1.0000 0.2977 0.0551 0.2236 1.0000\n S S21 1.0000 0.2194 0.6109 0.4388 1.0000\n S S22 1.0000 0.7194 0.8891 0.9388 1.0000\n S S23 1.0000 0.7806 0.3891 0.5612 1.0000\n S S24 1.0000 0.2806 0.1109 0.0612 1.0000\n Sn Sn1 1.0000 0.2486 0.2464 0.2522 1.0000\n" + }, + { + "action_prompt": "Insert Cf between atoms at indices 69 and 42 that are 4.7500 Å from 69 in the cif file.", + "input": "# generated using pymatgen\ndata_K2Cd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cd(BH4)4\n_chemical_formula_sum 'K8 Cd4 B16 H64'\n_cell_volume 1115.6360\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7461 0.8872 0.9920 1\n K K1 1 0.2461 0.6128 0.4920 1\n K K2 1 0.2539 0.1128 0.0080 1\n K K3 1 0.7539 0.3872 0.5080 1\n K K4 1 0.2056 0.0770 0.3381 1\n K K5 1 0.7056 0.4230 0.8381 1\n K K6 1 0.7944 0.9230 0.6619 1\n K K7 1 0.2944 0.5770 0.1619 1\n Cd Cd8 1 0.7961 0.3415 0.1858 1\n Cd Cd9 1 0.2961 0.1585 0.6858 1\n Cd Cd10 1 0.2039 0.6585 0.8142 1\n Cd Cd11 1 0.7039 0.8415 0.3142 1\n B B12 1 0.4827 0.8962 0.1594 1\n B B13 1 0.9827 0.6038 0.6594 1\n B B14 1 0.5173 0.1038 0.8406 1\n B B15 1 0.0173 0.3962 0.3406 1\n B B16 1 0.2577 0.9692 0.5665 1\n B B17 1 0.7577 0.5308 0.0665 1\n B B18 1 0.7423 0.0308 0.4335 1\n B B19 1 0.2423 0.4692 0.9335 1\n B B20 1 0.9876 0.1968 0.7192 1\n B B21 1 0.4876 0.3032 0.2192 1\n B B22 1 0.0124 0.8032 0.2808 1\n B B23 1 0.5124 0.6968 0.7808 1\n B B24 1 0.0730 0.8413 0.9105 1\n B B25 1 0.5730 0.6587 0.4105 1\n B B26 1 0.9270 0.1587 0.0895 1\n B B27 1 0.4270 0.3413 0.5895 1\n H H28 1 0.3735 0.9756 0.1706 1\n H H29 1 0.8735 0.5244 0.6706 1\n H H30 1 0.6265 0.0244 0.8294 1\n H H31 1 0.1265 0.4756 0.3294 1\n H H32 1 0.4659 0.8107 0.2204 1\n H H33 1 0.9659 0.6893 0.7204 1\n H H34 1 0.5341 0.1893 0.7796 1\n H H35 1 0.0341 0.3107 0.2796 1\n H H36 1 0.4624 0.8450 0.0792 1\n H H37 1 0.9624 0.6550 0.5792 1\n H H38 1 0.5376 0.1550 0.9208 1\n H H39 1 0.0376 0.3450 0.4208 1\n H H40 1 0.6244 0.9510 0.1727 1\n H H41 1 0.1244 0.5490 0.6727 1\n H H42 1 0.3756 0.0490 0.8273 1\n H H43 1 0.8756 0.4510 0.3273 1\n H H44 1 0.3488 0.9041 0.5210 1\n H H45 1 0.8488 0.5959 0.0210 1\n H H46 1 0.6512 0.0959 0.4790 1\n H H47 1 0.1512 0.4041 0.9790 1\n H H48 1 0.3463 0.9760 0.6500 1\n H H49 1 0.8463 0.5240 0.1500 1\n H H50 1 0.6537 0.0240 0.3500 1\n H H51 1 0.1537 0.4760 0.8500 1\n H H52 1 0.2334 0.0743 0.5263 1\n H H53 1 0.7334 0.4257 0.0263 1\n H H54 1 0.7666 0.9257 0.4737 1\n H H55 1 0.2666 0.5743 0.9737 1\n H H56 1 0.1202 0.9202 0.5758 1\n H H57 1 0.6202 0.5798 0.0758 1\n H H58 1 0.8798 0.0798 0.4242 1\n H H59 1 0.3798 0.4202 0.9242 1\n H H60 1 0.1185 0.2370 0.7733 1\n H H61 1 0.6185 0.2630 0.2733 1\n H H62 1 0.8815 0.7630 0.2267 1\n H H63 1 0.3815 0.7370 0.7267 1\n H H64 1 0.0159 0.1515 0.6397 1\n H H65 1 0.5159 0.3485 0.1397 1\n H H66 1 0.9841 0.8485 0.3603 1\n H H67 1 0.4841 0.6515 0.8603 1\n H H68 1 0.9226 0.1169 0.7656 1\n H H69 1 0.4226 0.3831 0.2656 1\n H H70 1 0.0774 0.8831 0.2344 1\n H H71 1 0.5774 0.6169 0.7344 1\n H H72 1 0.8966 0.2909 0.6995 1\n H H73 1 0.3966 0.2091 0.1995 1\n H H74 1 0.1034 0.7091 0.3005 1\n H H75 1 0.6034 0.7909 0.8005 1\n H H76 1 0.9878 0.9311 0.8727 1\n H H77 1 0.4878 0.5689 0.3727 1\n H H78 1 0.0122 0.0689 0.1273 1\n H H79 1 0.5122 0.4311 0.6273 1\n H H80 1 0.1209 0.8570 0.9979 1\n H H81 1 0.6209 0.6430 0.4979 1\n H H82 1 0.8791 0.1430 0.0021 1\n H H83 1 0.3791 0.3570 0.5021 1\n H H84 1 0.9856 0.7431 0.9002 1\n H H85 1 0.4856 0.7569 0.4002 1\n H H86 1 0.0144 0.2569 0.0998 1\n H H87 1 0.5144 0.2431 0.5998 1\n H H88 1 0.2062 0.8400 0.8703 1\n H H89 1 0.7062 0.6600 0.3703 1\n H H90 1 0.7938 0.1600 0.1297 1\n H H91 1 0.2938 0.3400 0.6297 1\n", + "output": "data_image0\n_chemical_formula_structural K8Cd4B16H64Cf\n_chemical_formula_sum \"K8 Cd4 B16 H64 Cf1\"\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7461 0.8872 0.9920 1.0000\n K K2 1.0000 0.2461 0.6128 0.4920 1.0000\n K K3 1.0000 0.2539 0.1128 0.0080 1.0000\n K K4 1.0000 0.7539 0.3872 0.5080 1.0000\n K K5 1.0000 0.2056 0.0770 0.3381 1.0000\n K K6 1.0000 0.7056 0.4230 0.8381 1.0000\n K K7 1.0000 0.7944 0.9230 0.6619 1.0000\n K K8 1.0000 0.2944 0.5770 0.1619 1.0000\n Cd Cd1 1.0000 0.7961 0.3415 0.1858 1.0000\n Cd Cd2 1.0000 0.2961 0.1585 0.6858 1.0000\n Cd Cd3 1.0000 0.2039 0.6585 0.8142 1.0000\n Cd Cd4 1.0000 0.7039 0.8415 0.3142 1.0000\n B B1 1.0000 0.4827 0.8962 0.1594 1.0000\n B B2 1.0000 0.9827 0.6038 0.6594 1.0000\n B B3 1.0000 0.5173 0.1038 0.8406 1.0000\n B B4 1.0000 0.0173 0.3962 0.3406 1.0000\n B B5 1.0000 0.2577 0.9692 0.5665 1.0000\n B B6 1.0000 0.7577 0.5308 0.0665 1.0000\n B B7 1.0000 0.7423 0.0308 0.4335 1.0000\n B B8 1.0000 0.2423 0.4692 0.9335 1.0000\n B B9 1.0000 0.9876 0.1968 0.7192 1.0000\n B B10 1.0000 0.4876 0.3032 0.2192 1.0000\n B B11 1.0000 0.0124 0.8032 0.2808 1.0000\n B B12 1.0000 0.5124 0.6968 0.7808 1.0000\n B B13 1.0000 0.0730 0.8413 0.9105 1.0000\n B B14 1.0000 0.5730 0.6587 0.4105 1.0000\n B B15 1.0000 0.9270 0.1587 0.0895 1.0000\n B B16 1.0000 0.4270 0.3413 0.5895 1.0000\n H H1 1.0000 0.3735 0.9756 0.1706 1.0000\n H H2 1.0000 0.8735 0.5244 0.6706 1.0000\n H H3 1.0000 0.6265 0.0244 0.8294 1.0000\n H H4 1.0000 0.1265 0.4756 0.3294 1.0000\n H H5 1.0000 0.4659 0.8107 0.2204 1.0000\n H H6 1.0000 0.9659 0.6893 0.7204 1.0000\n H H7 1.0000 0.5341 0.1893 0.7796 1.0000\n H H8 1.0000 0.0341 0.3107 0.2796 1.0000\n H H9 1.0000 0.4624 0.8450 0.0792 1.0000\n H H10 1.0000 0.9624 0.6550 0.5792 1.0000\n H H11 1.0000 0.5376 0.1550 0.9208 1.0000\n H H12 1.0000 0.0376 0.3450 0.4208 1.0000\n H H13 1.0000 0.6244 0.9510 0.1727 1.0000\n H H14 1.0000 0.1244 0.5490 0.6727 1.0000\n H H15 1.0000 0.3756 0.0490 0.8273 1.0000\n H H16 1.0000 0.8756 0.4510 0.3273 1.0000\n H H17 1.0000 0.3488 0.9041 0.5210 1.0000\n H H18 1.0000 0.8488 0.5959 0.0210 1.0000\n H H19 1.0000 0.6512 0.0959 0.4790 1.0000\n H H20 1.0000 0.1512 0.4041 0.9790 1.0000\n H H21 1.0000 0.3463 0.9760 0.6500 1.0000\n H H22 1.0000 0.8463 0.5240 0.1500 1.0000\n H H23 1.0000 0.6537 0.0240 0.3500 1.0000\n H H24 1.0000 0.1537 0.4760 0.8500 1.0000\n H H25 1.0000 0.2334 0.0743 0.5263 1.0000\n H H26 1.0000 0.7334 0.4257 0.0263 1.0000\n H H27 1.0000 0.7666 0.9257 0.4737 1.0000\n H H28 1.0000 0.2666 0.5743 0.9737 1.0000\n H H29 1.0000 0.1202 0.9202 0.5758 1.0000\n H H30 1.0000 0.6202 0.5798 0.0758 1.0000\n H H31 1.0000 0.8798 0.0798 0.4242 1.0000\n H H32 1.0000 0.3798 0.4202 0.9242 1.0000\n H H33 1.0000 0.1185 0.2370 0.7733 1.0000\n H H34 1.0000 0.6185 0.2630 0.2733 1.0000\n H H35 1.0000 0.8815 0.7630 0.2267 1.0000\n H H36 1.0000 0.3815 0.7370 0.7267 1.0000\n H H37 1.0000 0.0159 0.1515 0.6397 1.0000\n H H38 1.0000 0.5159 0.3485 0.1397 1.0000\n H H39 1.0000 0.9841 0.8485 0.3603 1.0000\n H H40 1.0000 0.4841 0.6515 0.8603 1.0000\n H H41 1.0000 0.9226 0.1169 0.7656 1.0000\n H H42 1.0000 0.4226 0.3831 0.2656 1.0000\n H H43 1.0000 0.0774 0.8831 0.2344 1.0000\n H H44 1.0000 0.5774 0.6169 0.7344 1.0000\n H H45 1.0000 0.8966 0.2909 0.6995 1.0000\n H H46 1.0000 0.3966 0.2091 0.1995 1.0000\n H H47 1.0000 0.1034 0.7091 0.3005 1.0000\n H H48 1.0000 0.6034 0.7909 0.8005 1.0000\n H H49 1.0000 0.9878 0.9311 0.8727 1.0000\n H H50 1.0000 0.4878 0.5689 0.3727 1.0000\n H H51 1.0000 0.0122 0.0689 0.1273 1.0000\n H H52 1.0000 0.5122 0.4311 0.6273 1.0000\n H H53 1.0000 0.1209 0.8570 0.9979 1.0000\n H H54 1.0000 0.6209 0.6430 0.4979 1.0000\n H H55 1.0000 0.8791 0.1430 0.0021 1.0000\n H H56 1.0000 0.3791 0.3570 0.5021 1.0000\n H H57 1.0000 0.9856 0.7431 0.9002 1.0000\n H H58 1.0000 0.4856 0.7569 0.4002 1.0000\n H H59 1.0000 0.0144 0.2569 0.0998 1.0000\n H H60 1.0000 0.5144 0.2431 0.5998 1.0000\n H H61 1.0000 0.2062 0.8400 0.8703 1.0000\n H H62 1.0000 0.7062 0.6600 0.3703 1.0000\n H H63 1.0000 0.7938 0.1600 0.1297 1.0000\n H H64 1.0000 0.2938 0.3400 0.6297 1.0000\n Cf Cf1 1.0000 0.3965 0.1973 0.5780 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 23 and 15 that are 0.5300 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni19B10\n_chemical_formula_sum 'Dy3 Ni19 B10'\n_cell_volume 327.9035\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.6254 0.6254 0.6144 1\n Dy Dy2 1 0.3746 0.3746 0.3856 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6221 0.6221 0.1270 1\n Ni Ni5 1 0.3779 0.3779 0.8730 1\n Ni Ni6 1 0.1629 0.1629 0.2968 1\n Ni Ni7 1 0.8371 0.8371 0.7032 1\n Ni Ni8 1 0.1821 0.1821 0.7288 1\n Ni Ni9 1 0.8179 0.8179 0.2712 1\n Ni Ni10 1 0.4826 0.9549 0.3021 1\n Ni Ni11 1 0.9549 0.4826 0.3021 1\n Ni Ni12 1 0.5174 0.0451 0.6979 1\n Ni Ni13 1 0.0451 0.5174 0.6979 1\n Ni Ni14 1 0.1221 0.6228 0.0738 1\n Ni Ni15 1 0.6228 0.1221 0.0738 1\n Ni Ni16 1 0.8779 0.3772 0.9262 1\n Ni Ni17 1 0.3772 0.8779 0.9262 1\n Ni Ni18 1 0.7707 0.2889 0.3012 1\n Ni Ni19 1 0.2889 0.7707 0.3012 1\n Ni Ni20 1 0.2293 0.7111 0.6988 1\n Ni Ni21 1 0.7111 0.2293 0.6988 1\n B B22 1 0.3836 0.6164 0.0000 1\n B B23 1 0.6164 0.3836 0.0000 1\n B B24 1 0.6509 0.8572 0.9744 1\n B B25 1 0.8572 0.6509 0.9744 1\n B B26 1 0.3491 0.1428 0.0256 1\n B B27 1 0.1428 0.3491 0.0256 1\n B B28 1 0.9352 0.3006 0.5692 1\n B B29 1 0.3006 0.9352 0.5692 1\n B B30 1 0.0648 0.6994 0.4308 1\n B B31 1 0.6994 0.0648 0.4308 1\n", + "output": "data_image0\n_chemical_formula_structural Dy3Ni19B10Br\n_chemical_formula_sum \"Dy3 Ni19 B10 Br1\"\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Dy Dy2 1.0000 0.6254 0.6254 0.6144 1.0000\n Dy Dy3 1.0000 0.3746 0.3746 0.3856 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6221 0.6221 0.1270 1.0000\n Ni Ni3 1.0000 0.3779 0.3779 0.8730 1.0000\n Ni Ni4 1.0000 0.1629 0.1629 0.2968 1.0000\n Ni Ni5 1.0000 0.8371 0.8371 0.7032 1.0000\n Ni Ni6 1.0000 0.1821 0.1821 0.7288 1.0000\n Ni Ni7 1.0000 0.8179 0.8179 0.2712 1.0000\n Ni Ni8 1.0000 0.4826 0.9549 0.3021 1.0000\n Ni Ni9 1.0000 0.9549 0.4826 0.3021 1.0000\n Ni Ni10 1.0000 0.5174 0.0451 0.6979 1.0000\n Ni Ni11 1.0000 0.0451 0.5174 0.6979 1.0000\n Ni Ni12 1.0000 0.1221 0.6228 0.0738 1.0000\n Ni Ni13 1.0000 0.6228 0.1221 0.0738 1.0000\n Ni Ni14 1.0000 0.8779 0.3772 0.9262 1.0000\n Ni Ni15 1.0000 0.3772 0.8779 0.9262 1.0000\n Ni Ni16 1.0000 0.7707 0.2889 0.3012 1.0000\n Ni Ni17 1.0000 0.2889 0.7707 0.3012 1.0000\n Ni Ni18 1.0000 0.2293 0.7111 0.6988 1.0000\n Ni Ni19 1.0000 0.7111 0.2293 0.6988 1.0000\n B B1 1.0000 0.3836 0.6164 0.0000 1.0000\n B B2 1.0000 0.6164 0.3836 0.0000 1.0000\n B B3 1.0000 0.6509 0.8572 0.9744 1.0000\n B B4 1.0000 0.8572 0.6509 0.9744 1.0000\n B B5 1.0000 0.3491 0.1428 0.0256 1.0000\n B B6 1.0000 0.1428 0.3491 0.0256 1.0000\n B B7 1.0000 0.9352 0.3006 0.5692 1.0000\n B B8 1.0000 0.3006 0.9352 0.5692 1.0000\n B B9 1.0000 0.0648 0.6994 0.4308 1.0000\n B B10 1.0000 0.6994 0.0648 0.4308 1.0000\n Br Br1 1.0000 0.6180 0.3169 0.0188 1.0000\n" + }, + { + "action_prompt": "Insert Gd between atoms at indices 34 and 36 that are 1.3300 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_PrC2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrC2ClO7\n_chemical_formula_sum 'Pr4 C8 Cl4 O28'\n_cell_volume 767.9489\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.6135 0.3273 0.1561 1\n Pr Pr1 1 0.8865 0.3273 0.6561 1\n Pr Pr2 1 0.3865 0.6727 0.8439 1\n Pr Pr3 1 0.1135 0.6727 0.3439 1\n C C4 1 0.5324 0.8965 0.0464 1\n C C5 1 0.9676 0.8965 0.5464 1\n C C6 1 0.4676 0.1035 0.9536 1\n C C7 1 0.0324 0.1035 0.4536 1\n C C8 1 0.5842 0.7946 0.5567 1\n C C9 1 0.9158 0.7946 0.0567 1\n C C10 1 0.4158 0.2054 0.4433 1\n C C11 1 0.0842 0.2054 0.9433 1\n Cl Cl12 1 0.8019 0.1784 0.1569 1\n Cl Cl13 1 0.6981 0.1784 0.6569 1\n Cl Cl14 1 0.1981 0.8216 0.8431 1\n Cl Cl15 1 0.3019 0.8216 0.3431 1\n O O16 1 0.5227 0.7039 0.0208 1\n O O17 1 0.9773 0.7039 0.5208 1\n O O18 1 0.4773 0.2961 0.9792 1\n O O19 1 0.0227 0.2961 0.4792 1\n O O20 1 0.6049 0.9243 0.4373 1\n O O21 1 0.8951 0.9243 0.9373 1\n O O22 1 0.3951 0.0757 0.5627 1\n O O23 1 0.1049 0.0757 0.0627 1\n O O24 1 0.5882 0.9295 0.1382 1\n O O25 1 0.9118 0.9295 0.6382 1\n O O26 1 0.4118 0.0705 0.8618 1\n O O27 1 0.0882 0.0705 0.3618 1\n O O28 1 0.4441 0.3266 0.3253 1\n O O29 1 0.0559 0.3266 0.8253 1\n O O30 1 0.5559 0.6734 0.6747 1\n O O31 1 0.9441 0.6734 0.1747 1\n O O32 1 0.7111 0.3922 0.9341 1\n O O33 1 0.7889 0.3922 0.4341 1\n O O34 1 0.2889 0.6078 0.0659 1\n O O35 1 0.2111 0.6078 0.5659 1\n O O36 1 0.7415 0.5922 0.0891 1\n O O37 1 0.7585 0.5922 0.5891 1\n O O38 1 0.2585 0.4078 0.9109 1\n O O39 1 0.2415 0.4078 0.4109 1\n O O40 1 0.6551 0.4633 0.3520 1\n O O41 1 0.8449 0.4633 0.8520 1\n O O42 1 0.3449 0.5367 0.6480 1\n O O43 1 0.1551 0.5367 0.1480 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4C8Cl4O28Gd\n_chemical_formula_sum \"Pr4 C8 Cl4 O28 Gd1\"\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.6135 0.3273 0.1561 1.0000\n Pr Pr2 1.0000 0.8865 0.3273 0.6561 1.0000\n Pr Pr3 1.0000 0.3865 0.6727 0.8439 1.0000\n Pr Pr4 1.0000 0.1135 0.6727 0.3439 1.0000\n C C1 1.0000 0.5324 0.8965 0.0464 1.0000\n C C2 1.0000 0.9676 0.8965 0.5464 1.0000\n C C3 1.0000 0.4676 0.1035 0.9536 1.0000\n C C4 1.0000 0.0324 0.1035 0.4536 1.0000\n C C5 1.0000 0.5842 0.7946 0.5567 1.0000\n C C6 1.0000 0.9158 0.7946 0.0567 1.0000\n C C7 1.0000 0.4158 0.2054 0.4433 1.0000\n C C8 1.0000 0.0842 0.2054 0.9433 1.0000\n Cl Cl1 1.0000 0.8019 0.1784 0.1569 1.0000\n Cl Cl2 1.0000 0.6981 0.1784 0.6569 1.0000\n Cl Cl3 1.0000 0.1981 0.8216 0.8431 1.0000\n Cl Cl4 1.0000 0.3019 0.8216 0.3431 1.0000\n O O1 1.0000 0.5227 0.7039 0.0208 1.0000\n O O2 1.0000 0.9773 0.7039 0.5208 1.0000\n O O3 1.0000 0.4773 0.2961 0.9792 1.0000\n O O4 1.0000 0.0227 0.2961 0.4792 1.0000\n O O5 1.0000 0.6049 0.9243 0.4373 1.0000\n O O6 1.0000 0.8951 0.9243 0.9373 1.0000\n O O7 1.0000 0.3951 0.0757 0.5627 1.0000\n O O8 1.0000 0.1049 0.0757 0.0627 1.0000\n O O9 1.0000 0.5882 0.9295 0.1382 1.0000\n O O10 1.0000 0.9118 0.9295 0.6382 1.0000\n O O11 1.0000 0.4118 0.0705 0.8618 1.0000\n O O12 1.0000 0.0882 0.0705 0.3618 1.0000\n O O13 1.0000 0.4441 0.3266 0.3253 1.0000\n O O14 1.0000 0.0559 0.3266 0.8253 1.0000\n O O15 1.0000 0.5559 0.6734 0.6747 1.0000\n O O16 1.0000 0.9441 0.6734 0.1747 1.0000\n O O17 1.0000 0.7111 0.3922 0.9341 1.0000\n O O18 1.0000 0.7889 0.3922 0.4341 1.0000\n O O19 1.0000 0.2889 0.6078 0.0659 1.0000\n O O20 1.0000 0.2111 0.6078 0.5659 1.0000\n O O21 1.0000 0.7415 0.5922 0.0891 1.0000\n O O22 1.0000 0.7585 0.5922 0.5891 1.0000\n O O23 1.0000 0.2585 0.4078 0.9109 1.0000\n O O24 1.0000 0.2415 0.4078 0.4109 1.0000\n O O25 1.0000 0.6551 0.4633 0.3520 1.0000\n O O26 1.0000 0.8449 0.4633 0.8520 1.0000\n O O27 1.0000 0.3449 0.5367 0.6480 1.0000\n O O28 1.0000 0.1551 0.5367 0.1480 1.0000\n Gd Gd1 1.0000 0.3833 0.6046 0.0707 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 14 and 8 that are 7.0900 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_B6P2H14N2O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6P2H14N2O19\n_chemical_formula_sum 'B6 P2 H14 N2 O19'\n_cell_volume 467.1754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0855 0.7321 0.2632 1\n B B1 1 0.9145 0.2679 0.7368 1\n B B2 1 0.8077 0.7011 0.4755 1\n B B3 1 0.1923 0.2989 0.5245 1\n B B4 1 0.7932 0.9352 0.3556 1\n B B5 1 0.2068 0.0648 0.6444 1\n P P6 1 0.6462 0.6819 0.1250 1\n P P7 1 0.3538 0.3181 0.8750 1\n H H8 1 0.2025 0.2513 0.1255 1\n H H9 1 0.7975 0.7487 0.8745 1\n H H10 1 0.1912 0.4787 0.4062 1\n H H11 1 0.8088 0.5213 0.5938 1\n H H12 1 0.9127 0.3674 0.1820 1\n H H13 1 0.0873 0.6326 0.8180 1\n H H14 1 0.4341 0.8914 0.5792 1\n H H15 1 0.5659 0.1086 0.4208 1\n H H16 1 0.9474 0.1985 0.2502 1\n H H17 1 0.0526 0.8015 0.7498 1\n H H18 1 0.1914 0.3106 0.2680 1\n H H19 1 0.8086 0.6894 0.7320 1\n H H20 1 0.6893 0.4984 0.0224 1\n H H21 1 0.3107 0.5016 0.9776 1\n N N22 1 0.0662 0.2813 0.2063 1\n N N23 1 0.9338 0.7187 0.7937 1\n O O24 1 0.4185 0.7081 0.2393 1\n O O25 1 0.5815 0.2919 0.7607 1\n O O26 1 0.6307 0.5136 0.1086 1\n O O27 1 0.3693 0.4864 0.8914 1\n O O28 1 0.9638 0.6733 0.1648 1\n O O29 1 0.0362 0.3267 0.8352 1\n O O30 1 0.5982 0.7714 0.0058 1\n O O31 1 0.4018 0.2286 0.9942 1\n O O32 1 0.9857 0.8819 0.2645 1\n O O33 1 0.0143 0.1181 0.7355 1\n O O34 1 0.0054 0.6464 0.3844 1\n O O35 1 0.9946 0.3536 0.6156 1\n O O36 1 0.2802 0.3765 0.4142 1\n O O37 1 0.7198 0.6235 0.5858 1\n O O38 1 0.2956 0.9210 0.6516 1\n O O39 1 0.7044 0.0790 0.3484 1\n O O40 1 0.6900 0.8452 0.4616 1\n O O41 1 0.3100 0.1548 0.5384 1\n O O42 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural B6P2H14N2O19Fe\n_chemical_formula_sum \"B6 P2 H14 N2 O19 Fe1\"\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.0855 0.7321 0.2632 1.0000\n B B2 1.0000 0.9145 0.2679 0.7368 1.0000\n B B3 1.0000 0.8077 0.7011 0.4755 1.0000\n B B4 1.0000 0.1923 0.2989 0.5245 1.0000\n B B5 1.0000 0.7932 0.9352 0.3556 1.0000\n B B6 1.0000 0.2068 0.0648 0.6444 1.0000\n P P1 1.0000 0.6462 0.6819 0.1250 1.0000\n P P2 1.0000 0.3538 0.3181 0.8750 1.0000\n H H1 1.0000 0.2025 0.2513 0.1255 1.0000\n H H2 1.0000 0.7975 0.7487 0.8745 1.0000\n H H3 1.0000 0.1912 0.4787 0.4062 1.0000\n H H4 1.0000 0.8088 0.5213 0.5938 1.0000\n H H5 1.0000 0.9127 0.3674 0.1820 1.0000\n H H6 1.0000 0.0873 0.6326 0.8180 1.0000\n H H7 1.0000 0.4341 0.8914 0.5792 1.0000\n H H8 1.0000 0.5659 0.1086 0.4208 1.0000\n H H9 1.0000 0.9474 0.1985 0.2502 1.0000\n H H10 1.0000 0.0526 0.8015 0.7498 1.0000\n H H11 1.0000 0.1914 0.3106 0.2680 1.0000\n H H12 1.0000 0.8086 0.6894 0.7320 1.0000\n H H13 1.0000 0.6893 0.4984 0.0224 1.0000\n H H14 1.0000 0.3107 0.5016 0.9776 1.0000\n N N1 1.0000 0.0662 0.2813 0.2063 1.0000\n N N2 1.0000 0.9338 0.7187 0.7937 1.0000\n O O1 1.0000 0.4185 0.7081 0.2393 1.0000\n O O2 1.0000 0.5815 0.2919 0.7607 1.0000\n O O3 1.0000 0.6307 0.5136 0.1086 1.0000\n O O4 1.0000 0.3693 0.4864 0.8914 1.0000\n O O5 1.0000 0.9638 0.6733 0.1648 1.0000\n O O6 1.0000 0.0362 0.3267 0.8352 1.0000\n O O7 1.0000 0.5982 0.7714 0.0058 1.0000\n O O8 1.0000 0.4018 0.2286 0.9942 1.0000\n O O9 1.0000 0.9857 0.8819 0.2645 1.0000\n O O10 1.0000 0.0143 0.1181 0.7355 1.0000\n O O11 1.0000 0.0054 0.6464 0.3844 1.0000\n O O12 1.0000 0.9946 0.3536 0.6156 1.0000\n O O13 1.0000 0.2802 0.3765 0.4142 1.0000\n O O14 1.0000 0.7198 0.6235 0.5858 1.0000\n O O15 1.0000 0.2956 0.9210 0.6516 1.0000\n O O16 1.0000 0.7044 0.0790 0.3484 1.0000\n O O17 1.0000 0.6900 0.8452 0.4616 1.0000\n O O18 1.0000 0.3100 0.1548 0.5384 1.0000\n O O19 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.2452 0.3692 0.2090 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 0 and 13 that are 3.9500 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_La5Rh4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Rh4\n_chemical_formula_sum 'La20 Rh16'\n_cell_volume 911.1585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3394 0.8354 0.8780 1\n La La1 1 0.8394 0.6646 0.6220 1\n La La2 1 0.6606 0.1646 0.3780 1\n La La3 1 0.1606 0.3354 0.1220 1\n La La4 1 0.6606 0.1646 0.1220 1\n La La5 1 0.1606 0.3354 0.3780 1\n La La6 1 0.3394 0.8354 0.6220 1\n La La7 1 0.8394 0.6646 0.8780 1\n La La8 1 0.4961 0.3180 0.9095 1\n La La9 1 0.9961 0.1820 0.5905 1\n La La10 1 0.5039 0.6820 0.4095 1\n La La11 1 0.0039 0.8180 0.0905 1\n La La12 1 0.5039 0.6820 0.0905 1\n La La13 1 0.0039 0.8180 0.4095 1\n La La14 1 0.4961 0.3180 0.5905 1\n La La15 1 0.9961 0.1820 0.9095 1\n La La16 1 0.1856 0.4756 0.7500 1\n La La17 1 0.6856 0.0244 0.7500 1\n La La18 1 0.8144 0.5244 0.2500 1\n La La19 1 0.3144 0.9756 0.2500 1\n Rh Rh20 1 0.3125 0.0292 0.0412 1\n Rh Rh21 1 0.8125 0.4708 0.4588 1\n Rh Rh22 1 0.6875 0.9708 0.5412 1\n Rh Rh23 1 0.1875 0.5292 0.9588 1\n Rh Rh24 1 0.6875 0.9708 0.9588 1\n Rh Rh25 1 0.1875 0.5292 0.5412 1\n Rh Rh26 1 0.3125 0.0292 0.4588 1\n Rh Rh27 1 0.8125 0.4708 0.0412 1\n Rh Rh28 1 0.5302 0.6103 0.7500 1\n Rh Rh29 1 0.0302 0.8897 0.7500 1\n Rh Rh30 1 0.4698 0.3897 0.2500 1\n Rh Rh31 1 0.9698 0.1103 0.2500 1\n Rh Rh32 1 0.3011 0.1386 0.7500 1\n Rh Rh33 1 0.8011 0.3614 0.7500 1\n Rh Rh34 1 0.6989 0.8614 0.2500 1\n Rh Rh35 1 0.1989 0.6386 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural La20Rh16Mo\n_chemical_formula_sum \"La20 Rh16 Mo1\"\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3394 0.8354 0.8780 1.0000\n La La2 1.0000 0.8394 0.6646 0.6220 1.0000\n La La3 1.0000 0.6606 0.1646 0.3780 1.0000\n La La4 1.0000 0.1606 0.3354 0.1220 1.0000\n La La5 1.0000 0.6606 0.1646 0.1220 1.0000\n La La6 1.0000 0.1606 0.3354 0.3780 1.0000\n La La7 1.0000 0.3394 0.8354 0.6220 1.0000\n La La8 1.0000 0.8394 0.6646 0.8780 1.0000\n La La9 1.0000 0.4961 0.3180 0.9095 1.0000\n La La10 1.0000 0.9961 0.1820 0.5905 1.0000\n La La11 1.0000 0.5039 0.6820 0.4095 1.0000\n La La12 1.0000 0.0039 0.8180 0.0905 1.0000\n La La13 1.0000 0.5039 0.6820 0.0905 1.0000\n La La14 1.0000 0.0039 0.8180 0.4095 1.0000\n La La15 1.0000 0.4961 0.3180 0.5905 1.0000\n La La16 1.0000 0.9961 0.1820 0.9095 1.0000\n La La17 1.0000 0.1856 0.4756 0.7500 1.0000\n La La18 1.0000 0.6856 0.0244 0.7500 1.0000\n La La19 1.0000 0.8144 0.5244 0.2500 1.0000\n La La20 1.0000 0.3144 0.9756 0.2500 1.0000\n Rh Rh1 1.0000 0.3125 0.0292 0.0412 1.0000\n Rh Rh2 1.0000 0.8125 0.4708 0.4588 1.0000\n Rh Rh3 1.0000 0.6875 0.9708 0.5412 1.0000\n Rh Rh4 1.0000 0.1875 0.5292 0.9588 1.0000\n Rh Rh5 1.0000 0.6875 0.9708 0.9588 1.0000\n Rh Rh6 1.0000 0.1875 0.5292 0.5412 1.0000\n Rh Rh7 1.0000 0.3125 0.0292 0.4588 1.0000\n Rh Rh8 1.0000 0.8125 0.4708 0.0412 1.0000\n Rh Rh9 1.0000 0.5302 0.6103 0.7500 1.0000\n Rh Rh10 1.0000 0.0302 0.8897 0.7500 1.0000\n Rh Rh11 1.0000 0.4698 0.3897 0.2500 1.0000\n Rh Rh12 1.0000 0.9698 0.1103 0.2500 1.0000\n Rh Rh13 1.0000 0.3011 0.1386 0.7500 1.0000\n Rh Rh14 1.0000 0.8011 0.3614 0.7500 1.0000\n Rh Rh15 1.0000 0.6989 0.8614 0.2500 1.0000\n Rh Rh16 1.0000 0.1989 0.6386 0.2500 1.0000\n Mo Mo1 1.0000 0.1665 0.8264 0.6365 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 8 and 29 that are 7.7000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_NbBi2O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi2O5F\n_chemical_formula_sum 'Nb4 Bi8 O20 F4'\n_cell_volume 508.2756\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0110 0.5115 0.7532 1\n Nb Nb1 1 0.5110 0.4885 0.2468 1\n Nb Nb2 1 0.5110 0.9885 0.7532 1\n Nb Nb3 1 0.0110 0.0115 0.2468 1\n Bi Bi4 1 0.9916 0.0057 0.5755 1\n Bi Bi5 1 0.4916 0.9943 0.4245 1\n Bi Bi6 1 0.4916 0.4943 0.5755 1\n Bi Bi7 1 0.9916 0.5057 0.4245 1\n Bi Bi8 1 0.9907 0.9750 0.9243 1\n Bi Bi9 1 0.4907 0.0250 0.0757 1\n Bi Bi10 1 0.4907 0.5250 0.9243 1\n Bi Bi11 1 0.9907 0.4750 0.0757 1\n O O12 1 0.0393 0.5718 0.8627 1\n O O13 1 0.5393 0.4282 0.1373 1\n O O14 1 0.5393 0.9282 0.8627 1\n O O15 1 0.0393 0.0718 0.1373 1\n O O16 1 0.2529 0.7532 0.0022 1\n O O17 1 0.7529 0.2468 0.9978 1\n O O18 1 0.7529 0.7468 0.0022 1\n O O19 1 0.2529 0.2532 0.9978 1\n O O20 1 0.2525 0.7516 0.5032 1\n O O21 1 0.7525 0.2484 0.4968 1\n O O22 1 0.7525 0.7484 0.5032 1\n O O23 1 0.2525 0.2516 0.4968 1\n O O24 1 0.2373 0.2086 0.7529 1\n O O25 1 0.7373 0.7914 0.2471 1\n O O26 1 0.7373 0.2914 0.7529 1\n O O27 1 0.2373 0.7086 0.2471 1\n O O28 1 0.3267 0.7009 0.7210 1\n O O29 1 0.8267 0.2991 0.2790 1\n O O30 1 0.8267 0.7991 0.7210 1\n O O31 1 0.3267 0.2009 0.2790 1\n F F32 1 0.5221 0.0512 0.6227 1\n F F33 1 0.0221 0.9488 0.3773 1\n F F34 1 0.0221 0.4488 0.6227 1\n F F35 1 0.5221 0.5512 0.3773 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Bi8O20F4Zr\n_chemical_formula_sum \"Nb4 Bi8 O20 F4 Zr1\"\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.0110 0.5115 0.7532 1.0000\n Nb Nb2 1.0000 0.5110 0.4885 0.2468 1.0000\n Nb Nb3 1.0000 0.5110 0.9885 0.7532 1.0000\n Nb Nb4 1.0000 0.0110 0.0115 0.2468 1.0000\n Bi Bi1 1.0000 0.9916 0.0057 0.5755 1.0000\n Bi Bi2 1.0000 0.4916 0.9943 0.4245 1.0000\n Bi Bi3 1.0000 0.4916 0.4943 0.5755 1.0000\n Bi Bi4 1.0000 0.9916 0.5057 0.4245 1.0000\n Bi Bi5 1.0000 0.9907 0.9750 0.9243 1.0000\n Bi Bi6 1.0000 0.4907 0.0250 0.0757 1.0000\n Bi Bi7 1.0000 0.4907 0.5250 0.9243 1.0000\n Bi Bi8 1.0000 0.9907 0.4750 0.0757 1.0000\n O O1 1.0000 0.0393 0.5718 0.8627 1.0000\n O O2 1.0000 0.5393 0.4282 0.1373 1.0000\n O O3 1.0000 0.5393 0.9282 0.8627 1.0000\n O O4 1.0000 0.0393 0.0718 0.1373 1.0000\n O O5 1.0000 0.2529 0.7532 0.0022 1.0000\n O O6 1.0000 0.7529 0.2468 0.9978 1.0000\n O O7 1.0000 0.7529 0.7468 0.0022 1.0000\n O O8 1.0000 0.2529 0.2532 0.9978 1.0000\n O O9 1.0000 0.2525 0.7516 0.5032 1.0000\n O O10 1.0000 0.7525 0.2484 0.4968 1.0000\n O O11 1.0000 0.7525 0.7484 0.5032 1.0000\n O O12 1.0000 0.2525 0.2516 0.4968 1.0000\n O O13 1.0000 0.2373 0.2086 0.7529 1.0000\n O O14 1.0000 0.7373 0.7914 0.2471 1.0000\n O O15 1.0000 0.7373 0.2914 0.7529 1.0000\n O O16 1.0000 0.2373 0.7086 0.2471 1.0000\n O O17 1.0000 0.3267 0.7009 0.7210 1.0000\n O O18 1.0000 0.8267 0.2991 0.2790 1.0000\n O O19 1.0000 0.8267 0.7991 0.7210 1.0000\n O O20 1.0000 0.3267 0.2009 0.2790 1.0000\n F F1 1.0000 0.5221 0.0512 0.6227 1.0000\n F F2 1.0000 0.0221 0.9488 0.3773 1.0000\n F F3 1.0000 0.0221 0.4488 0.6227 1.0000\n F F4 1.0000 0.5221 0.5512 0.3773 1.0000\n Zr Zr1 1.0000 0.8818 0.5263 0.4959 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 16 and 36 that are 2.0800 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_V4Cd(SeO6)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4Cd(SeO6)3\n_chemical_formula_sum 'V8 Cd2 Se6 O36'\n_cell_volume 756.0150\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1577 0.3793 0.5192 1\n V V1 1 0.8423 0.6207 0.4808 1\n V V2 1 0.4609 0.5460 0.7096 1\n V V3 1 0.5391 0.4540 0.2904 1\n V V4 1 0.5653 0.6446 0.9391 1\n V V5 1 0.4347 0.3554 0.0609 1\n V V6 1 0.3282 0.2285 0.8348 1\n V V7 1 0.6718 0.7715 0.1652 1\n Cd Cd8 1 0.6782 0.2070 0.5749 1\n Cd Cd9 1 0.3218 0.7930 0.4251 1\n Se Se10 1 0.8149 0.2768 0.9423 1\n Se Se11 1 0.1851 0.7232 0.0577 1\n Se Se12 1 0.2067 0.0373 0.6292 1\n Se Se13 1 0.7933 0.9627 0.3708 1\n Se Se14 1 0.9968 0.5313 0.7717 1\n Se Se15 1 0.0032 0.4687 0.2283 1\n O O16 1 0.4138 0.4155 0.5935 1\n O O17 1 0.5862 0.5845 0.4065 1\n O O18 1 0.8542 0.3928 0.5038 1\n O O19 1 0.1458 0.6072 0.4962 1\n O O20 1 0.6109 0.0059 0.4367 1\n O O21 1 0.3891 0.9941 0.5633 1\n O O22 1 0.0517 0.1797 0.5775 1\n O O23 1 0.9483 0.8203 0.4225 1\n O O24 1 0.7494 0.4532 0.7079 1\n O O25 1 0.2506 0.5468 0.2920 1\n O O26 1 0.7026 0.2725 0.0346 1\n O O27 1 0.2974 0.7275 0.9654 1\n O O28 1 0.6224 0.1746 0.8555 1\n O O29 1 0.3776 0.8254 0.1445 1\n O O30 1 0.8085 0.5012 0.9318 1\n O O31 1 0.1915 0.4988 0.0682 1\n O O32 1 0.3667 0.1946 0.7134 1\n O O33 1 0.6333 0.8054 0.2866 1\n O O34 1 0.1447 0.5392 0.6898 1\n O O35 1 0.8553 0.4608 0.3102 1\n O O36 1 0.0541 0.3286 0.8001 1\n O O37 1 0.9459 0.6714 0.1999 1\n O O38 1 0.4559 0.5300 0.8217 1\n O O39 1 0.5441 0.4700 0.1783 1\n O O40 1 0.6242 0.6329 0.0572 1\n O O41 1 0.3758 0.3671 0.9428 1\n O O42 1 0.2113 0.0383 0.8400 1\n O O43 1 0.7887 0.9617 0.1600 1\n O O44 1 0.2105 0.2555 0.4322 1\n O O45 1 0.7895 0.7445 0.5678 1\n O O46 1 0.5168 0.7550 0.7101 1\n O O47 1 0.4832 0.2450 0.2899 1\n O O48 1 0.6894 0.8301 0.9313 1\n O O49 1 0.3106 0.1699 0.0687 1\n O O50 1 0.7989 0.0561 0.6900 1\n O O51 1 0.2011 0.9439 0.3100 1\n", + "output": "data_image0\n_chemical_formula_structural V8Cd2Se6O36Rn\n_chemical_formula_sum \"V8 Cd2 Se6 O36 Rn1\"\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1577 0.3793 0.5192 1.0000\n V V2 1.0000 0.8423 0.6207 0.4808 1.0000\n V V3 1.0000 0.4609 0.5460 0.7096 1.0000\n V V4 1.0000 0.5391 0.4540 0.2904 1.0000\n V V5 1.0000 0.5653 0.6446 0.9391 1.0000\n V V6 1.0000 0.4347 0.3554 0.0609 1.0000\n V V7 1.0000 0.3282 0.2285 0.8348 1.0000\n V V8 1.0000 0.6718 0.7715 0.1652 1.0000\n Cd Cd1 1.0000 0.6782 0.2070 0.5749 1.0000\n Cd Cd2 1.0000 0.3218 0.7930 0.4251 1.0000\n Se Se1 1.0000 0.8149 0.2768 0.9423 1.0000\n Se Se2 1.0000 0.1851 0.7232 0.0577 1.0000\n Se Se3 1.0000 0.2067 0.0373 0.6292 1.0000\n Se Se4 1.0000 0.7933 0.9627 0.3708 1.0000\n Se Se5 1.0000 0.9968 0.5313 0.7717 1.0000\n Se Se6 1.0000 0.0032 0.4687 0.2283 1.0000\n O O1 1.0000 0.4138 0.4155 0.5935 1.0000\n O O2 1.0000 0.5862 0.5845 0.4065 1.0000\n O O3 1.0000 0.8542 0.3928 0.5038 1.0000\n O O4 1.0000 0.1458 0.6072 0.4962 1.0000\n O O5 1.0000 0.6109 0.0059 0.4367 1.0000\n O O6 1.0000 0.3891 0.9941 0.5633 1.0000\n O O7 1.0000 0.0517 0.1797 0.5775 1.0000\n O O8 1.0000 0.9483 0.8203 0.4225 1.0000\n O O9 1.0000 0.7494 0.4532 0.7079 1.0000\n O O10 1.0000 0.2506 0.5468 0.2920 1.0000\n O O11 1.0000 0.7026 0.2725 0.0346 1.0000\n O O12 1.0000 0.2974 0.7275 0.9654 1.0000\n O O13 1.0000 0.6224 0.1746 0.8555 1.0000\n O O14 1.0000 0.3776 0.8254 0.1445 1.0000\n O O15 1.0000 0.8085 0.5012 0.9318 1.0000\n O O16 1.0000 0.1915 0.4988 0.0682 1.0000\n O O17 1.0000 0.3667 0.1946 0.7134 1.0000\n O O18 1.0000 0.6333 0.8054 0.2866 1.0000\n O O19 1.0000 0.1447 0.5392 0.6898 1.0000\n O O20 1.0000 0.8553 0.4608 0.3102 1.0000\n O O21 1.0000 0.0541 0.3286 0.8001 1.0000\n O O22 1.0000 0.9459 0.6714 0.1999 1.0000\n O O23 1.0000 0.4559 0.5300 0.8217 1.0000\n O O24 1.0000 0.5441 0.4700 0.1783 1.0000\n O O25 1.0000 0.6242 0.6329 0.0572 1.0000\n O O26 1.0000 0.3758 0.3671 0.9428 1.0000\n O O27 1.0000 0.2113 0.0383 0.8400 1.0000\n O O28 1.0000 0.7887 0.9617 0.1600 1.0000\n O O29 1.0000 0.2105 0.2555 0.4322 1.0000\n O O30 1.0000 0.7895 0.7445 0.5678 1.0000\n O O31 1.0000 0.5168 0.7550 0.7101 1.0000\n O O32 1.0000 0.4832 0.2450 0.2899 1.0000\n O O33 1.0000 0.6894 0.8301 0.9313 1.0000\n O O34 1.0000 0.3106 0.1699 0.0687 1.0000\n O O35 1.0000 0.7989 0.0561 0.6900 1.0000\n O O36 1.0000 0.2011 0.9439 0.3100 1.0000\n Rn Rn1 1.0000 0.2451 0.3748 0.6904 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 61 and 4 that are 8.2700 Å from 61 in the cif file.", + "input": "# generated using pymatgen\ndata_U11(PbO12)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U11(PbO12)3\n_chemical_formula_sum 'U22 Pb6 O72'\n_cell_volume 1659.8105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3212 0.0000 0.0000 1\n U U1 1 0.6788 0.5000 0.5000 1\n U U2 1 0.2483 0.0000 0.8661 1\n U U3 1 0.2483 0.0000 0.1339 1\n U U4 1 0.7517 0.5000 0.6339 1\n U U5 1 0.7517 0.5000 0.3661 1\n U U6 1 0.7722 0.0000 0.7869 1\n U U7 1 0.7722 0.0000 0.2131 1\n U U8 1 0.2278 0.5000 0.7131 1\n U U9 1 0.2278 0.5000 0.2869 1\n U U10 1 0.7795 0.0000 0.9281 1\n U U11 1 0.7795 0.0000 0.0719 1\n U U12 1 0.2205 0.5000 0.5719 1\n U U13 1 0.2205 0.5000 0.4281 1\n U U14 1 0.2231 0.0000 0.5729 1\n U U15 1 0.2231 0.0000 0.4271 1\n U U16 1 0.7769 0.5000 0.9271 1\n U U17 1 0.7769 0.5000 0.0729 1\n U U18 1 0.2275 0.0000 0.7194 1\n U U19 1 0.2275 0.0000 0.2806 1\n U U20 1 0.7725 0.5000 0.7806 1\n U U21 1 0.7725 0.5000 0.2194 1\n Pb Pb22 1 0.7631 0.0000 0.5000 1\n Pb Pb23 1 0.2369 0.5000 0.0000 1\n Pb Pb24 1 0.6923 0.0000 0.6463 1\n Pb Pb25 1 0.6923 0.0000 0.3537 1\n Pb Pb26 1 0.3077 0.5000 0.8537 1\n Pb Pb27 1 0.3077 0.5000 0.1463 1\n O O28 1 0.3222 0.7815 0.0000 1\n O O29 1 0.3222 0.2185 0.0000 1\n O O30 1 0.6778 0.7185 0.5000 1\n O O31 1 0.6778 0.2815 0.5000 1\n O O32 1 0.2443 0.7811 0.8653 1\n O O33 1 0.2443 0.7811 0.1347 1\n O O34 1 0.2443 0.2189 0.8653 1\n O O35 1 0.2443 0.2189 0.1347 1\n O O36 1 0.7557 0.7189 0.6347 1\n O O37 1 0.7557 0.7189 0.3653 1\n O O38 1 0.7557 0.2811 0.6347 1\n O O39 1 0.7557 0.2811 0.3653 1\n O O40 1 0.2223 0.7276 0.7173 1\n O O41 1 0.2223 0.7276 0.2827 1\n O O42 1 0.2223 0.2724 0.7173 1\n O O43 1 0.2223 0.2724 0.2827 1\n O O44 1 0.7777 0.7724 0.7827 1\n O O45 1 0.7777 0.7724 0.2173 1\n O O46 1 0.7777 0.2276 0.7827 1\n O O47 1 0.7777 0.2276 0.2173 1\n O O48 1 0.2225 0.7354 0.5721 1\n O O49 1 0.2225 0.7354 0.4279 1\n O O50 1 0.2225 0.2646 0.5721 1\n O O51 1 0.2225 0.2646 0.4279 1\n O O52 1 0.7775 0.7646 0.9279 1\n O O53 1 0.7775 0.7646 0.0721 1\n O O54 1 0.7775 0.2354 0.9279 1\n O O55 1 0.7775 0.2354 0.0721 1\n O O56 1 0.0831 0.0000 0.9430 1\n O O57 1 0.0831 0.0000 0.0570 1\n O O58 1 0.9169 0.5000 0.5570 1\n O O59 1 0.9169 0.5000 0.4430 1\n O O60 1 0.1407 0.0000 0.7866 1\n O O61 1 0.1407 0.0000 0.2134 1\n O O62 1 0.8593 0.5000 0.7134 1\n O O63 1 0.8593 0.5000 0.2866 1\n O O64 1 0.2838 0.0000 0.6500 1\n O O65 1 0.2838 0.0000 0.3500 1\n O O66 1 0.7162 0.5000 0.8500 1\n O O67 1 0.7162 0.5000 0.1500 1\n O O68 1 0.1518 0.0000 0.5000 1\n O O69 1 0.8482 0.5000 0.0000 1\n O O70 1 0.6901 0.0000 0.0000 1\n O O71 1 0.3099 0.5000 0.5000 1\n O O72 1 0.9071 0.0000 0.8591 1\n O O73 1 0.9071 0.0000 0.1409 1\n O O74 1 0.0929 0.5000 0.6409 1\n O O75 1 0.0929 0.5000 0.3591 1\n O O76 1 0.9375 0.0000 0.7112 1\n O O77 1 0.9375 0.0000 0.2888 1\n O O78 1 0.0625 0.5000 0.7888 1\n O O79 1 0.0625 0.5000 0.2112 1\n O O80 1 0.9494 0.0000 0.5845 1\n O O81 1 0.9494 0.0000 0.4155 1\n O O82 1 0.0506 0.5000 0.9155 1\n O O83 1 0.0506 0.5000 0.0845 1\n O O84 1 0.4652 0.0000 0.9261 1\n O O85 1 0.4652 0.0000 0.0739 1\n O O86 1 0.5348 0.5000 0.5739 1\n O O87 1 0.5348 0.5000 0.4261 1\n O O88 1 0.5307 0.0000 0.8283 1\n O O89 1 0.5307 0.0000 0.1717 1\n O O90 1 0.4693 0.5000 0.6717 1\n O O91 1 0.4693 0.5000 0.3283 1\n O O92 1 0.5161 0.0000 0.7306 1\n O O93 1 0.5161 0.0000 0.2694 1\n O O94 1 0.4839 0.5000 0.7694 1\n O O95 1 0.4839 0.5000 0.2306 1\n O O96 1 0.4987 0.0000 0.5637 1\n O O97 1 0.4987 0.0000 0.4363 1\n O O98 1 0.5013 0.5000 0.9363 1\n O O99 1 0.5013 0.5000 0.0637 1\n", + "output": "data_image0\n_chemical_formula_structural U22Pb6O72Fr\n_chemical_formula_sum \"U22 Pb6 O72 Fr1\"\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.3212 0.0000 0.0000 1.0000\n U U2 1.0000 0.6788 0.5000 0.5000 1.0000\n U U3 1.0000 0.2483 0.0000 0.8661 1.0000\n U U4 1.0000 0.2483 0.0000 0.1339 1.0000\n U U5 1.0000 0.7517 0.5000 0.6339 1.0000\n U U6 1.0000 0.7517 0.5000 0.3661 1.0000\n U U7 1.0000 0.7722 0.0000 0.7869 1.0000\n U U8 1.0000 0.7722 0.0000 0.2131 1.0000\n U U9 1.0000 0.2278 0.5000 0.7131 1.0000\n U U10 1.0000 0.2278 0.5000 0.2869 1.0000\n U U11 1.0000 0.7795 0.0000 0.9281 1.0000\n U U12 1.0000 0.7795 0.0000 0.0719 1.0000\n U U13 1.0000 0.2205 0.5000 0.5719 1.0000\n U U14 1.0000 0.2205 0.5000 0.4281 1.0000\n U U15 1.0000 0.2231 0.0000 0.5729 1.0000\n U U16 1.0000 0.2231 0.0000 0.4271 1.0000\n U U17 1.0000 0.7769 0.5000 0.9271 1.0000\n U U18 1.0000 0.7769 0.5000 0.0729 1.0000\n U U19 1.0000 0.2275 0.0000 0.7194 1.0000\n U U20 1.0000 0.2275 0.0000 0.2806 1.0000\n U U21 1.0000 0.7725 0.5000 0.7806 1.0000\n U U22 1.0000 0.7725 0.5000 0.2194 1.0000\n Pb Pb1 1.0000 0.7631 0.0000 0.5000 1.0000\n Pb Pb2 1.0000 0.2369 0.5000 0.0000 1.0000\n Pb Pb3 1.0000 0.6923 0.0000 0.6463 1.0000\n Pb Pb4 1.0000 0.6923 0.0000 0.3537 1.0000\n Pb Pb5 1.0000 0.3077 0.5000 0.8537 1.0000\n Pb Pb6 1.0000 0.3077 0.5000 0.1463 1.0000\n O O1 1.0000 0.3222 0.7815 0.0000 1.0000\n O O2 1.0000 0.3222 0.2185 0.0000 1.0000\n O O3 1.0000 0.6778 0.7185 0.5000 1.0000\n O O4 1.0000 0.6778 0.2815 0.5000 1.0000\n O O5 1.0000 0.2443 0.7811 0.8653 1.0000\n O O6 1.0000 0.2443 0.7811 0.1347 1.0000\n O O7 1.0000 0.2443 0.2189 0.8653 1.0000\n O O8 1.0000 0.2443 0.2189 0.1347 1.0000\n O O9 1.0000 0.7557 0.7189 0.6347 1.0000\n O O10 1.0000 0.7557 0.7189 0.3653 1.0000\n O O11 1.0000 0.7557 0.2811 0.6347 1.0000\n O O12 1.0000 0.7557 0.2811 0.3653 1.0000\n O O13 1.0000 0.2223 0.7276 0.7173 1.0000\n O O14 1.0000 0.2223 0.7276 0.2827 1.0000\n O O15 1.0000 0.2223 0.2724 0.7173 1.0000\n O O16 1.0000 0.2223 0.2724 0.2827 1.0000\n O O17 1.0000 0.7777 0.7724 0.7827 1.0000\n O O18 1.0000 0.7777 0.7724 0.2173 1.0000\n O O19 1.0000 0.7777 0.2276 0.7827 1.0000\n O O20 1.0000 0.7777 0.2276 0.2173 1.0000\n O O21 1.0000 0.2225 0.7354 0.5721 1.0000\n O O22 1.0000 0.2225 0.7354 0.4279 1.0000\n O O23 1.0000 0.2225 0.2646 0.5721 1.0000\n O O24 1.0000 0.2225 0.2646 0.4279 1.0000\n O O25 1.0000 0.7775 0.7646 0.9279 1.0000\n O O26 1.0000 0.7775 0.7646 0.0721 1.0000\n O O27 1.0000 0.7775 0.2354 0.9279 1.0000\n O O28 1.0000 0.7775 0.2354 0.0721 1.0000\n O O29 1.0000 0.0831 0.0000 0.9430 1.0000\n O O30 1.0000 0.0831 0.0000 0.0570 1.0000\n O O31 1.0000 0.9169 0.5000 0.5570 1.0000\n O O32 1.0000 0.9169 0.5000 0.4430 1.0000\n O O33 1.0000 0.1407 0.0000 0.7866 1.0000\n O O34 1.0000 0.1407 0.0000 0.2134 1.0000\n O O35 1.0000 0.8593 0.5000 0.7134 1.0000\n O O36 1.0000 0.8593 0.5000 0.2866 1.0000\n O O37 1.0000 0.2838 0.0000 0.6500 1.0000\n O O38 1.0000 0.2838 0.0000 0.3500 1.0000\n O O39 1.0000 0.7162 0.5000 0.8500 1.0000\n O O40 1.0000 0.7162 0.5000 0.1500 1.0000\n O O41 1.0000 0.1518 0.0000 0.5000 1.0000\n O O42 1.0000 0.8482 0.5000 0.0000 1.0000\n O O43 1.0000 0.6901 0.0000 0.0000 1.0000\n O O44 1.0000 0.3099 0.5000 0.5000 1.0000\n O O45 1.0000 0.9071 0.0000 0.8591 1.0000\n O O46 1.0000 0.9071 0.0000 0.1409 1.0000\n O O47 1.0000 0.0929 0.5000 0.6409 1.0000\n O O48 1.0000 0.0929 0.5000 0.3591 1.0000\n O O49 1.0000 0.9375 0.0000 0.7112 1.0000\n O O50 1.0000 0.9375 0.0000 0.2888 1.0000\n O O51 1.0000 0.0625 0.5000 0.7888 1.0000\n O O52 1.0000 0.0625 0.5000 0.2112 1.0000\n O O53 1.0000 0.9494 0.0000 0.5845 1.0000\n O O54 1.0000 0.9494 0.0000 0.4155 1.0000\n O O55 1.0000 0.0506 0.5000 0.9155 1.0000\n O O56 1.0000 0.0506 0.5000 0.0845 1.0000\n O O57 1.0000 0.4652 0.0000 0.9261 1.0000\n O O58 1.0000 0.4652 0.0000 0.0739 1.0000\n O O59 1.0000 0.5348 0.5000 0.5739 1.0000\n O O60 1.0000 0.5348 0.5000 0.4261 1.0000\n O O61 1.0000 0.5307 0.0000 0.8283 1.0000\n O O62 1.0000 0.5307 0.0000 0.1717 1.0000\n O O63 1.0000 0.4693 0.5000 0.6717 1.0000\n O O64 1.0000 0.4693 0.5000 0.3283 1.0000\n O O65 1.0000 0.5161 0.0000 0.7306 1.0000\n O O66 1.0000 0.5161 0.0000 0.2694 1.0000\n O O67 1.0000 0.4839 0.5000 0.7694 1.0000\n O O68 1.0000 0.4839 0.5000 0.2306 1.0000\n O O69 1.0000 0.4987 0.0000 0.5637 1.0000\n O O70 1.0000 0.4987 0.0000 0.4363 1.0000\n O O71 1.0000 0.5013 0.5000 0.9363 1.0000\n O O72 1.0000 0.5013 0.5000 0.0637 1.0000\n Fr Fr1 1.0000 0.5165 0.3075 0.4720 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 18 and 57 that are 2.1900 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_MgH8C3(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH8C3(NO3)2\n_chemical_formula_sum 'Mg4 H32 C12 N8 O24'\n_cell_volume 797.0975\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7167 0.6635 0.7616 1\n Mg Mg1 1 0.7833 0.3365 0.2616 1\n Mg Mg2 1 0.2833 0.1635 0.7384 1\n Mg Mg3 1 0.2167 0.8365 0.2384 1\n H H4 1 0.4228 0.6895 0.4707 1\n H H5 1 0.0772 0.3105 0.9707 1\n H H6 1 0.5772 0.1895 0.0293 1\n H H7 1 0.9228 0.8105 0.5293 1\n H H8 1 0.0049 0.7145 0.0041 1\n H H9 1 0.4951 0.2855 0.5041 1\n H H10 1 0.9951 0.2145 0.4959 1\n H H11 1 0.5049 0.7855 0.9959 1\n H H12 1 0.8265 0.5205 0.4749 1\n H H13 1 0.6735 0.4795 0.9749 1\n H H14 1 0.1735 0.0205 0.0251 1\n H H15 1 0.3265 0.9795 0.5251 1\n H H16 1 0.5601 0.9793 0.7878 1\n H H17 1 0.9399 0.0207 0.2878 1\n H H18 1 0.4399 0.4793 0.7122 1\n H H19 1 0.0601 0.5207 0.2122 1\n H H20 1 0.7209 0.8964 0.8023 1\n H H21 1 0.7791 0.1036 0.3023 1\n H H22 1 0.2791 0.3964 0.6977 1\n H H23 1 0.2209 0.6036 0.1977 1\n H H24 1 0.6930 0.9625 0.6081 1\n H H25 1 0.8070 0.0375 0.1081 1\n H H26 1 0.3070 0.4625 0.8919 1\n H H27 1 0.1930 0.5375 0.3919 1\n H H28 1 0.9068 0.0353 0.7838 1\n H H29 1 0.5932 0.9647 0.2838 1\n H H30 1 0.0932 0.5353 0.7162 1\n H H31 1 0.4068 0.4647 0.2162 1\n H H32 1 0.7371 0.1029 0.7879 1\n H H33 1 0.7629 0.8971 0.2879 1\n H H34 1 0.2629 0.6029 0.7121 1\n H H35 1 0.2371 0.3971 0.2121 1\n C C36 1 0.4791 0.7620 0.4964 1\n C C37 1 0.0209 0.2380 0.9964 1\n C C38 1 0.5209 0.2620 0.0036 1\n C C39 1 0.9791 0.7380 0.5036 1\n C C40 1 0.9389 0.7849 0.9951 1\n C C41 1 0.5611 0.2151 0.4951 1\n C C42 1 0.0611 0.2849 0.5049 1\n C C43 1 0.4389 0.7151 0.0049 1\n C C44 1 0.6949 0.4979 0.5033 1\n C C45 1 0.8051 0.5021 0.0033 1\n C C46 1 0.3051 0.9979 0.9967 1\n C C47 1 0.1949 0.0021 0.4967 1\n N N48 1 0.6847 0.9636 0.7490 1\n N N49 1 0.8153 0.0364 0.2490 1\n N N50 1 0.3153 0.4636 0.7510 1\n N N51 1 0.1847 0.5364 0.2510 1\n N N52 1 0.7860 0.0389 0.8342 1\n N N53 1 0.7140 0.9611 0.3342 1\n N N54 1 0.2140 0.5389 0.6658 1\n N N55 1 0.2860 0.4611 0.1658 1\n O O56 1 0.5961 0.7678 0.6123 1\n O O57 1 0.9039 0.2322 0.1123 1\n O O58 1 0.4039 0.2678 0.8877 1\n O O59 1 0.0961 0.7322 0.3877 1\n O O60 1 0.4221 0.8329 0.4075 1\n O O61 1 0.0779 0.1671 0.9075 1\n O O62 1 0.5779 0.3329 0.0925 1\n O O63 1 0.9221 0.6671 0.5925 1\n O O64 1 0.8025 0.7867 0.9034 1\n O O65 1 0.6975 0.2133 0.4034 1\n O O66 1 0.1975 0.2867 0.5966 1\n O O67 1 0.3025 0.7133 0.0966 1\n O O68 1 0.0024 0.8570 0.0757 1\n O O69 1 0.4976 0.1430 0.5757 1\n O O70 1 0.9976 0.3570 0.4243 1\n O O71 1 0.5024 0.6430 0.9243 1\n O O72 1 0.6145 0.5460 0.6223 1\n O O73 1 0.8855 0.4540 0.1223 1\n O O74 1 0.3855 0.0460 0.8777 1\n O O75 1 0.1145 0.9540 0.3777 1\n O O76 1 0.6335 0.4272 0.4177 1\n O O77 1 0.8665 0.5728 0.9177 1\n O O78 1 0.3665 0.9272 0.0823 1\n O O79 1 0.1335 0.0728 0.5823 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4H32C12N8O24Kr\n_chemical_formula_sum \"Mg4 H32 C12 N8 O24 Kr1\"\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7167 0.6635 0.7616 1.0000\n Mg Mg2 1.0000 0.7833 0.3365 0.2616 1.0000\n Mg Mg3 1.0000 0.2833 0.1635 0.7384 1.0000\n Mg Mg4 1.0000 0.2167 0.8365 0.2384 1.0000\n H H1 1.0000 0.4228 0.6895 0.4707 1.0000\n H H2 1.0000 0.0772 0.3105 0.9707 1.0000\n H H3 1.0000 0.5772 0.1895 0.0293 1.0000\n H H4 1.0000 0.9228 0.8105 0.5293 1.0000\n H H5 1.0000 0.0049 0.7145 0.0041 1.0000\n H H6 1.0000 0.4951 0.2855 0.5041 1.0000\n H H7 1.0000 0.9951 0.2145 0.4959 1.0000\n H H8 1.0000 0.5049 0.7855 0.9959 1.0000\n H H9 1.0000 0.8265 0.5205 0.4749 1.0000\n H H10 1.0000 0.6735 0.4795 0.9749 1.0000\n H H11 1.0000 0.1735 0.0205 0.0251 1.0000\n H H12 1.0000 0.3265 0.9795 0.5251 1.0000\n H H13 1.0000 0.5601 0.9793 0.7878 1.0000\n H H14 1.0000 0.9399 0.0207 0.2878 1.0000\n H H15 1.0000 0.4399 0.4793 0.7122 1.0000\n H H16 1.0000 0.0601 0.5207 0.2122 1.0000\n H H17 1.0000 0.7209 0.8964 0.8023 1.0000\n H H18 1.0000 0.7791 0.1036 0.3023 1.0000\n H H19 1.0000 0.2791 0.3964 0.6977 1.0000\n H H20 1.0000 0.2209 0.6036 0.1977 1.0000\n H H21 1.0000 0.6930 0.9625 0.6081 1.0000\n H H22 1.0000 0.8070 0.0375 0.1081 1.0000\n H H23 1.0000 0.3070 0.4625 0.8919 1.0000\n H H24 1.0000 0.1930 0.5375 0.3919 1.0000\n H H25 1.0000 0.9068 0.0353 0.7838 1.0000\n H H26 1.0000 0.5932 0.9647 0.2838 1.0000\n H H27 1.0000 0.0932 0.5353 0.7162 1.0000\n H H28 1.0000 0.4068 0.4647 0.2162 1.0000\n H H29 1.0000 0.7371 0.1029 0.7879 1.0000\n H H30 1.0000 0.7629 0.8971 0.2879 1.0000\n H H31 1.0000 0.2629 0.6029 0.7121 1.0000\n H H32 1.0000 0.2371 0.3971 0.2121 1.0000\n C C1 1.0000 0.4791 0.7620 0.4964 1.0000\n C C2 1.0000 0.0209 0.2380 0.9964 1.0000\n C C3 1.0000 0.5209 0.2620 0.0036 1.0000\n C C4 1.0000 0.9791 0.7380 0.5036 1.0000\n C C5 1.0000 0.9389 0.7849 0.9951 1.0000\n C C6 1.0000 0.5611 0.2151 0.4951 1.0000\n C C7 1.0000 0.0611 0.2849 0.5049 1.0000\n C C8 1.0000 0.4389 0.7151 0.0049 1.0000\n C C9 1.0000 0.6949 0.4979 0.5033 1.0000\n C C10 1.0000 0.8051 0.5021 0.0033 1.0000\n C C11 1.0000 0.3051 0.9979 0.9967 1.0000\n C C12 1.0000 0.1949 0.0021 0.4967 1.0000\n N N1 1.0000 0.6847 0.9636 0.7490 1.0000\n N N2 1.0000 0.8153 0.0364 0.2490 1.0000\n N N3 1.0000 0.3153 0.4636 0.7510 1.0000\n N N4 1.0000 0.1847 0.5364 0.2510 1.0000\n N N5 1.0000 0.7860 0.0389 0.8342 1.0000\n N N6 1.0000 0.7140 0.9611 0.3342 1.0000\n N N7 1.0000 0.2140 0.5389 0.6658 1.0000\n N N8 1.0000 0.2860 0.4611 0.1658 1.0000\n O O1 1.0000 0.5961 0.7678 0.6123 1.0000\n O O2 1.0000 0.9039 0.2322 0.1123 1.0000\n O O3 1.0000 0.4039 0.2678 0.8877 1.0000\n O O4 1.0000 0.0961 0.7322 0.3877 1.0000\n O O5 1.0000 0.4221 0.8329 0.4075 1.0000\n O O6 1.0000 0.0779 0.1671 0.9075 1.0000\n O O7 1.0000 0.5779 0.3329 0.0925 1.0000\n O O8 1.0000 0.9221 0.6671 0.5925 1.0000\n O O9 1.0000 0.8025 0.7867 0.9034 1.0000\n O O10 1.0000 0.6975 0.2133 0.4034 1.0000\n O O11 1.0000 0.1975 0.2867 0.5966 1.0000\n O O12 1.0000 0.3025 0.7133 0.0966 1.0000\n O O13 1.0000 0.0024 0.8570 0.0757 1.0000\n O O14 1.0000 0.4976 0.1430 0.5757 1.0000\n O O15 1.0000 0.9976 0.3570 0.4243 1.0000\n O O16 1.0000 0.5024 0.6430 0.9243 1.0000\n O O17 1.0000 0.6145 0.5460 0.6223 1.0000\n O O18 1.0000 0.8855 0.4540 0.1223 1.0000\n O O19 1.0000 0.3855 0.0460 0.8777 1.0000\n O O20 1.0000 0.1145 0.9540 0.3777 1.0000\n O O21 1.0000 0.6335 0.4272 0.4177 1.0000\n O O22 1.0000 0.8665 0.5728 0.9177 1.0000\n O O23 1.0000 0.3665 0.9272 0.0823 1.0000\n O O24 1.0000 0.1335 0.0728 0.5823 1.0000\n Kr Kr1 1.0000 0.5922 0.3982 0.5153 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 27 and 6 that are 4.3600 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_PuUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuUP4H4(CO8)2\n_chemical_formula_sum 'Pu2 U2 P8 H8 C4 O32'\n_cell_volume 812.3772\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.2500 0.6840 0.8471 1\n Pu Pu1 1 0.7500 0.3160 0.1529 1\n U U2 1 0.5000 0.5000 0.5000 1\n U U3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3784 0.9048 0.1809 1\n P P5 1 0.8784 0.0952 0.8191 1\n P P6 1 0.6216 0.0952 0.8191 1\n P P7 1 0.1216 0.9048 0.1809 1\n P P8 1 0.3649 0.1967 0.7844 1\n P P9 1 0.8649 0.8033 0.2156 1\n P P10 1 0.6351 0.8033 0.2156 1\n P P11 1 0.1351 0.1967 0.7844 1\n H H12 1 0.4515 0.9508 0.9139 1\n H H13 1 0.9515 0.0492 0.0861 1\n H H14 1 0.5485 0.0492 0.0861 1\n H H15 1 0.0485 0.9508 0.9139 1\n H H16 1 0.4477 0.2200 0.0170 1\n H H17 1 0.9477 0.7800 0.9830 1\n H H18 1 0.5523 0.7800 0.9830 1\n H H19 1 0.0523 0.2200 0.0170 1\n C C20 1 0.4188 0.0733 0.9744 1\n C C21 1 0.9188 0.9267 0.0256 1\n C C22 1 0.5812 0.9267 0.0256 1\n C C23 1 0.0812 0.0733 0.9744 1\n O O24 1 0.3186 0.9945 0.7470 1\n O O25 1 0.8186 0.0055 0.2530 1\n O O26 1 0.6814 0.0055 0.2530 1\n O O27 1 0.1814 0.9945 0.7470 1\n O O28 1 0.4893 0.6887 0.6775 1\n O O29 1 0.9893 0.3113 0.3225 1\n O O30 1 0.5107 0.3113 0.3225 1\n O O31 1 0.0107 0.6887 0.6775 1\n O O32 1 0.4315 0.7432 0.2885 1\n O O33 1 0.9315 0.2568 0.7115 1\n O O34 1 0.5685 0.2568 0.7115 1\n O O35 1 0.0685 0.7432 0.2885 1\n O O36 1 0.2500 0.6851 0.5970 1\n O O37 1 0.7500 0.3149 0.4030 1\n O O38 1 0.2500 0.4658 0.1340 1\n O O39 1 0.7500 0.5342 0.8660 1\n O O40 1 0.3213 0.7641 0.1048 1\n O O41 1 0.8213 0.2359 0.8952 1\n O O42 1 0.6787 0.2359 0.8952 1\n O O43 1 0.1787 0.7641 0.1048 1\n O O44 1 0.3457 0.0744 0.2978 1\n O O45 1 0.8457 0.9256 0.7022 1\n O O46 1 0.6543 0.9256 0.7022 1\n O O47 1 0.1543 0.0744 0.2978 1\n O O48 1 0.4084 0.2906 0.6148 1\n O O49 1 0.9084 0.7094 0.3852 1\n O O50 1 0.5916 0.7094 0.3852 1\n O O51 1 0.0916 0.2906 0.6148 1\n O O52 1 0.3250 0.4048 0.8480 1\n O O53 1 0.8250 0.5952 0.1520 1\n O O54 1 0.6750 0.5952 0.1520 1\n O O55 1 0.1750 0.4048 0.8480 1\n", + "output": "data_image0\n_chemical_formula_structural Pu2U2P8H8C4O32Ac\n_chemical_formula_sum \"Pu2 U2 P8 H8 C4 O32 Ac1\"\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0000 0.2500 0.6840 0.8471 1.0000\n Pu Pu2 1.0000 0.7500 0.3160 0.1529 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n U U2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3784 0.9048 0.1809 1.0000\n P P2 1.0000 0.8784 0.0952 0.8191 1.0000\n P P3 1.0000 0.6216 0.0952 0.8191 1.0000\n P P4 1.0000 0.1216 0.9048 0.1809 1.0000\n P P5 1.0000 0.3649 0.1967 0.7844 1.0000\n P P6 1.0000 0.8649 0.8033 0.2156 1.0000\n P P7 1.0000 0.6351 0.8033 0.2156 1.0000\n P P8 1.0000 0.1351 0.1967 0.7844 1.0000\n H H1 1.0000 0.4515 0.9508 0.9139 1.0000\n H H2 1.0000 0.9515 0.0492 0.0861 1.0000\n H H3 1.0000 0.5485 0.0492 0.0861 1.0000\n H H4 1.0000 0.0485 0.9508 0.9139 1.0000\n H H5 1.0000 0.4477 0.2200 0.0170 1.0000\n H H6 1.0000 0.9477 0.7800 0.9830 1.0000\n H H7 1.0000 0.5523 0.7800 0.9830 1.0000\n H H8 1.0000 0.0523 0.2200 0.0170 1.0000\n C C1 1.0000 0.4188 0.0733 0.9744 1.0000\n C C2 1.0000 0.9188 0.9267 0.0256 1.0000\n C C3 1.0000 0.5812 0.9267 0.0256 1.0000\n C C4 1.0000 0.0812 0.0733 0.9744 1.0000\n O O1 1.0000 0.3186 0.9945 0.7470 1.0000\n O O2 1.0000 0.8186 0.0055 0.2530 1.0000\n O O3 1.0000 0.6814 0.0055 0.2530 1.0000\n O O4 1.0000 0.1814 0.9945 0.7470 1.0000\n O O5 1.0000 0.4893 0.6887 0.6775 1.0000\n O O6 1.0000 0.9893 0.3113 0.3225 1.0000\n O O7 1.0000 0.5107 0.3113 0.3225 1.0000\n O O8 1.0000 0.0107 0.6887 0.6775 1.0000\n O O9 1.0000 0.4315 0.7432 0.2885 1.0000\n O O10 1.0000 0.9315 0.2568 0.7115 1.0000\n O O11 1.0000 0.5685 0.2568 0.7115 1.0000\n O O12 1.0000 0.0685 0.7432 0.2885 1.0000\n O O13 1.0000 0.2500 0.6851 0.5970 1.0000\n O O14 1.0000 0.7500 0.3149 0.4030 1.0000\n O O15 1.0000 0.2500 0.4658 0.1340 1.0000\n O O16 1.0000 0.7500 0.5342 0.8660 1.0000\n O O17 1.0000 0.3213 0.7641 0.1048 1.0000\n O O18 1.0000 0.8213 0.2359 0.8952 1.0000\n O O19 1.0000 0.6787 0.2359 0.8952 1.0000\n O O20 1.0000 0.1787 0.7641 0.1048 1.0000\n O O21 1.0000 0.3457 0.0744 0.2978 1.0000\n O O22 1.0000 0.8457 0.9256 0.7022 1.0000\n O O23 1.0000 0.6543 0.9256 0.7022 1.0000\n O O24 1.0000 0.1543 0.0744 0.2978 1.0000\n O O25 1.0000 0.4084 0.2906 0.6148 1.0000\n O O26 1.0000 0.9084 0.7094 0.3852 1.0000\n O O27 1.0000 0.5916 0.7094 0.3852 1.0000\n O O28 1.0000 0.0916 0.2906 0.6148 1.0000\n O O29 1.0000 0.3250 0.4048 0.8480 1.0000\n O O30 1.0000 0.8250 0.5952 0.1520 1.0000\n O O31 1.0000 0.6750 0.5952 0.1520 1.0000\n O O32 1.0000 0.1750 0.4048 0.8480 1.0000\n Ac Ac1 1.0000 0.3685 0.6123 0.7777 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 3 and 17 that are 2.5700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2B5O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2B5O11\n_chemical_formula_sum 'Ba8 B20 O44'\n_cell_volume 910.7261\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2840 0.5317 0.9000 1\n Ba Ba1 1 0.7840 0.4683 0.6000 1\n Ba Ba2 1 0.7160 0.4683 0.1000 1\n Ba Ba3 1 0.2160 0.5317 0.4000 1\n Ba Ba4 1 0.4323 0.0981 0.6909 1\n Ba Ba5 1 0.9323 0.9019 0.8091 1\n Ba Ba6 1 0.5677 0.9019 0.3091 1\n Ba Ba7 1 0.0677 0.0981 0.1909 1\n B B8 1 0.2421 0.0238 0.8653 1\n B B9 1 0.7421 0.9762 0.6347 1\n B B10 1 0.7579 0.9762 0.1347 1\n B B11 1 0.2579 0.0238 0.3653 1\n B B12 1 0.5824 0.3604 0.7914 1\n B B13 1 0.0824 0.6396 0.7086 1\n B B14 1 0.4176 0.6396 0.2086 1\n B B15 1 0.9176 0.3604 0.2914 1\n B B16 1 0.6621 0.0135 0.8772 1\n B B17 1 0.1621 0.9865 0.6228 1\n B B18 1 0.3379 0.9865 0.1228 1\n B B19 1 0.8379 0.0135 0.3772 1\n B B20 1 0.3714 0.2678 0.2563 1\n B B21 1 0.8714 0.7322 0.2437 1\n B B22 1 0.6286 0.7322 0.7437 1\n B B23 1 0.1286 0.2678 0.7563 1\n B B24 1 0.4811 0.6405 0.7135 1\n B B25 1 0.9811 0.3595 0.7865 1\n B B26 1 0.5189 0.3595 0.2865 1\n B B27 1 0.0189 0.6405 0.2135 1\n O O28 1 0.5923 0.1532 0.8249 1\n O O29 1 0.0923 0.8468 0.6751 1\n O O30 1 0.4077 0.8468 0.1751 1\n O O31 1 0.9077 0.1532 0.3249 1\n O O32 1 0.5502 0.7807 0.6594 1\n O O33 1 0.0502 0.2193 0.8406 1\n O O34 1 0.4498 0.2193 0.3406 1\n O O35 1 0.9498 0.7807 0.1594 1\n O O36 1 0.3616 0.1971 0.1092 1\n O O37 1 0.8616 0.8029 0.3908 1\n O O38 1 0.6384 0.8029 0.8908 1\n O O39 1 0.1384 0.1971 0.6092 1\n O O40 1 0.3103 0.9626 0.9598 1\n O O41 1 0.8103 0.0374 0.5402 1\n O O42 1 0.6897 0.0374 0.0402 1\n O O43 1 0.1897 0.9626 0.4598 1\n O O44 1 0.3572 0.4992 0.2060 1\n O O45 1 0.8572 0.5008 0.2940 1\n O O46 1 0.6428 0.5008 0.7940 1\n O O47 1 0.1428 0.4992 0.7060 1\n O O48 1 0.1925 0.1791 0.8833 1\n O O49 1 0.6925 0.8209 0.6167 1\n O O50 1 0.8075 0.8209 0.1167 1\n O O51 1 0.3075 0.1791 0.3833 1\n O O52 1 0.2294 0.9243 0.7452 1\n O O53 1 0.7294 0.0757 0.7548 1\n O O54 1 0.7706 0.0757 0.2548 1\n O O55 1 0.2706 0.9243 0.2452 1\n O O56 1 0.5049 0.4270 0.7454 1\n O O57 1 0.0049 0.5730 0.7546 1\n O O58 1 0.4951 0.5730 0.2546 1\n O O59 1 0.9951 0.4270 0.2454 1\n O O60 1 0.4147 0.7056 0.5939 1\n O O61 1 0.9147 0.2944 0.9061 1\n O O62 1 0.5853 0.2944 0.4061 1\n O O63 1 0.0853 0.7056 0.0939 1\n O O64 1 0.4377 0.6886 0.8476 1\n O O65 1 0.9377 0.3114 0.6524 1\n O O66 1 0.5623 0.3114 0.1524 1\n O O67 1 0.0623 0.6886 0.3476 1\n O O68 1 0.3341 0.4342 0.6337 1\n O O69 1 0.8341 0.5658 0.8663 1\n O O70 1 0.6659 0.5658 0.3663 1\n O O71 1 0.1659 0.4342 0.1337 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8B20O44Pa\n_chemical_formula_sum \"Ba8 B20 O44 Pa1\"\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2840 0.5317 0.9000 1.0000\n Ba Ba2 1.0000 0.7840 0.4683 0.6000 1.0000\n Ba Ba3 1.0000 0.7160 0.4683 0.1000 1.0000\n Ba Ba4 1.0000 0.2160 0.5317 0.4000 1.0000\n Ba Ba5 1.0000 0.4323 0.0981 0.6909 1.0000\n Ba Ba6 1.0000 0.9323 0.9019 0.8091 1.0000\n Ba Ba7 1.0000 0.5677 0.9019 0.3091 1.0000\n Ba Ba8 1.0000 0.0677 0.0981 0.1909 1.0000\n B B1 1.0000 0.2421 0.0238 0.8653 1.0000\n B B2 1.0000 0.7421 0.9762 0.6347 1.0000\n B B3 1.0000 0.7579 0.9762 0.1347 1.0000\n B B4 1.0000 0.2579 0.0238 0.3653 1.0000\n B B5 1.0000 0.5824 0.3604 0.7914 1.0000\n B B6 1.0000 0.0824 0.6396 0.7086 1.0000\n B B7 1.0000 0.4176 0.6396 0.2086 1.0000\n B B8 1.0000 0.9176 0.3604 0.2914 1.0000\n B B9 1.0000 0.6621 0.0135 0.8772 1.0000\n B B10 1.0000 0.1621 0.9865 0.6228 1.0000\n B B11 1.0000 0.3379 0.9865 0.1228 1.0000\n B B12 1.0000 0.8379 0.0135 0.3772 1.0000\n B B13 1.0000 0.3714 0.2678 0.2563 1.0000\n B B14 1.0000 0.8714 0.7322 0.2437 1.0000\n B B15 1.0000 0.6286 0.7322 0.7437 1.0000\n B B16 1.0000 0.1286 0.2678 0.7563 1.0000\n B B17 1.0000 0.4811 0.6405 0.7135 1.0000\n B B18 1.0000 0.9811 0.3595 0.7865 1.0000\n B B19 1.0000 0.5189 0.3595 0.2865 1.0000\n B B20 1.0000 0.0189 0.6405 0.2135 1.0000\n O O1 1.0000 0.5923 0.1532 0.8249 1.0000\n O O2 1.0000 0.0923 0.8468 0.6751 1.0000\n O O3 1.0000 0.4077 0.8468 0.1751 1.0000\n O O4 1.0000 0.9077 0.1532 0.3249 1.0000\n O O5 1.0000 0.5502 0.7807 0.6594 1.0000\n O O6 1.0000 0.0502 0.2193 0.8406 1.0000\n O O7 1.0000 0.4498 0.2193 0.3406 1.0000\n O O8 1.0000 0.9498 0.7807 0.1594 1.0000\n O O9 1.0000 0.3616 0.1971 0.1092 1.0000\n O O10 1.0000 0.8616 0.8029 0.3908 1.0000\n O O11 1.0000 0.6384 0.8029 0.8908 1.0000\n O O12 1.0000 0.1384 0.1971 0.6092 1.0000\n O O13 1.0000 0.3103 0.9626 0.9598 1.0000\n O O14 1.0000 0.8103 0.0374 0.5402 1.0000\n O O15 1.0000 0.6897 0.0374 0.0402 1.0000\n O O16 1.0000 0.1897 0.9626 0.4598 1.0000\n O O17 1.0000 0.3572 0.4992 0.2060 1.0000\n O O18 1.0000 0.8572 0.5008 0.2940 1.0000\n O O19 1.0000 0.6428 0.5008 0.7940 1.0000\n O O20 1.0000 0.1428 0.4992 0.7060 1.0000\n O O21 1.0000 0.1925 0.1791 0.8833 1.0000\n O O22 1.0000 0.6925 0.8209 0.6167 1.0000\n O O23 1.0000 0.8075 0.8209 0.1167 1.0000\n O O24 1.0000 0.3075 0.1791 0.3833 1.0000\n O O25 1.0000 0.2294 0.9243 0.7452 1.0000\n O O26 1.0000 0.7294 0.0757 0.7548 1.0000\n O O27 1.0000 0.7706 0.0757 0.2548 1.0000\n O O28 1.0000 0.2706 0.9243 0.2452 1.0000\n O O29 1.0000 0.5049 0.4270 0.7454 1.0000\n O O30 1.0000 0.0049 0.5730 0.7546 1.0000\n O O31 1.0000 0.4951 0.5730 0.2546 1.0000\n O O32 1.0000 0.9951 0.4270 0.2454 1.0000\n O O33 1.0000 0.4147 0.7056 0.5939 1.0000\n O O34 1.0000 0.9147 0.2944 0.9061 1.0000\n O O35 1.0000 0.5853 0.2944 0.4061 1.0000\n O O36 1.0000 0.0853 0.7056 0.0939 1.0000\n O O37 1.0000 0.4377 0.6886 0.8476 1.0000\n O O38 1.0000 0.9377 0.3114 0.6524 1.0000\n O O39 1.0000 0.5623 0.3114 0.1524 1.0000\n O O40 1.0000 0.0623 0.6886 0.3476 1.0000\n O O41 1.0000 0.3341 0.4342 0.6337 1.0000\n O O42 1.0000 0.8341 0.5658 0.8663 1.0000\n O O43 1.0000 0.6659 0.5658 0.3663 1.0000\n O O44 1.0000 0.1659 0.4342 0.1337 1.0000\n Pa Pa1 1.0000 0.1826 0.8142 0.5383 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 51 and 24 that are 5.3300 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_NbBi4BrO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi4BrO8\n_chemical_formula_sum 'Nb4 Bi16 Br4 O32'\n_cell_volume 940.7147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9983 0.2572 0.2497 1\n Nb Nb1 1 0.4983 0.7428 0.7503 1\n Nb Nb2 1 0.4983 0.7572 0.2503 1\n Nb Nb3 1 0.9983 0.2428 0.7497 1\n Bi Bi4 1 0.9855 0.6940 0.3401 1\n Bi Bi5 1 0.4855 0.3060 0.6599 1\n Bi Bi6 1 0.4855 0.1940 0.1599 1\n Bi Bi7 1 0.9855 0.8060 0.8401 1\n Bi Bi8 1 0.9978 0.2416 0.0726 1\n Bi Bi9 1 0.4978 0.7584 0.9274 1\n Bi Bi10 1 0.4978 0.7416 0.4274 1\n Bi Bi11 1 0.9978 0.2584 0.5726 1\n Bi Bi12 1 0.0274 0.6972 0.1584 1\n Bi Bi13 1 0.5274 0.3028 0.8416 1\n Bi Bi14 1 0.5274 0.1972 0.3416 1\n Bi Bi15 1 0.0274 0.8028 0.6584 1\n Bi Bi16 1 0.0163 0.2425 0.4274 1\n Bi Bi17 1 0.5163 0.7575 0.5726 1\n Bi Bi18 1 0.5163 0.7425 0.0726 1\n Bi Bi19 1 0.0163 0.2575 0.9274 1\n Br Br20 1 0.5053 0.2500 0.5015 1\n Br Br21 1 0.0053 0.7500 0.4985 1\n Br Br22 1 0.0053 0.7500 0.9985 1\n Br Br23 1 0.5053 0.2500 0.0015 1\n O O24 1 0.7518 0.9946 0.1102 1\n O O25 1 0.2518 0.0054 0.8898 1\n O O26 1 0.2518 0.4946 0.3898 1\n O O27 1 0.7518 0.5054 0.6102 1\n O O28 1 0.2546 0.0024 0.1084 1\n O O29 1 0.7546 0.9976 0.8916 1\n O O30 1 0.7546 0.5024 0.3916 1\n O O31 1 0.2546 0.4976 0.6084 1\n O O32 1 0.7621 0.4954 0.1093 1\n O O33 1 0.2621 0.5046 0.8907 1\n O O34 1 0.2621 0.9954 0.3907 1\n O O35 1 0.7621 0.0046 0.6093 1\n O O36 1 0.2556 0.5050 0.1079 1\n O O37 1 0.7556 0.4950 0.8921 1\n O O38 1 0.7556 0.0050 0.3921 1\n O O39 1 0.2556 0.9950 0.6079 1\n O O40 1 0.3939 0.8320 0.1874 1\n O O41 1 0.8939 0.1680 0.8126 1\n O O42 1 0.8939 0.3320 0.3126 1\n O O43 1 0.3939 0.6680 0.6874 1\n O O44 1 0.6134 0.8314 0.3121 1\n O O45 1 0.1134 0.1686 0.6879 1\n O O46 1 0.1134 0.3314 0.1879 1\n O O47 1 0.6134 0.6686 0.8121 1\n O O48 1 0.2453 0.5531 0.2678 1\n O O49 1 0.7453 0.4469 0.7322 1\n O O50 1 0.7453 0.0531 0.2322 1\n O O51 1 0.2453 0.9469 0.7678 1\n O O52 1 0.7417 0.5463 0.2329 1\n O O53 1 0.2417 0.4537 0.7671 1\n O O54 1 0.2417 0.0463 0.2671 1\n O O55 1 0.7417 0.9537 0.7329 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Bi16Br4O32Sg\n_chemical_formula_sum \"Nb4 Bi16 Br4 O32 Sg1\"\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.9983 0.2572 0.2497 1.0000\n Nb Nb2 1.0000 0.4983 0.7428 0.7503 1.0000\n Nb Nb3 1.0000 0.4983 0.7572 0.2503 1.0000\n Nb Nb4 1.0000 0.9983 0.2428 0.7497 1.0000\n Bi Bi1 1.0000 0.9855 0.6940 0.3401 1.0000\n Bi Bi2 1.0000 0.4855 0.3060 0.6599 1.0000\n Bi Bi3 1.0000 0.4855 0.1940 0.1599 1.0000\n Bi Bi4 1.0000 0.9855 0.8060 0.8401 1.0000\n Bi Bi5 1.0000 0.9978 0.2416 0.0726 1.0000\n Bi Bi6 1.0000 0.4978 0.7584 0.9274 1.0000\n Bi Bi7 1.0000 0.4978 0.7416 0.4274 1.0000\n Bi Bi8 1.0000 0.9978 0.2584 0.5726 1.0000\n Bi Bi9 1.0000 0.0274 0.6972 0.1584 1.0000\n Bi Bi10 1.0000 0.5274 0.3028 0.8416 1.0000\n Bi Bi11 1.0000 0.5274 0.1972 0.3416 1.0000\n Bi Bi12 1.0000 0.0274 0.8028 0.6584 1.0000\n Bi Bi13 1.0000 0.0163 0.2425 0.4274 1.0000\n Bi Bi14 1.0000 0.5163 0.7575 0.5726 1.0000\n Bi Bi15 1.0000 0.5163 0.7425 0.0726 1.0000\n Bi Bi16 1.0000 0.0163 0.2575 0.9274 1.0000\n Br Br1 1.0000 0.5053 0.2500 0.5015 1.0000\n Br Br2 1.0000 0.0053 0.7501 0.4985 1.0000\n Br Br3 1.0000 0.0053 0.7500 0.9985 1.0000\n Br Br4 1.0000 0.5053 0.2501 0.0015 1.0000\n O O1 1.0000 0.7518 0.9946 0.1102 1.0000\n O O2 1.0000 0.2518 0.0054 0.8898 1.0000\n O O3 1.0000 0.2518 0.4946 0.3898 1.0000\n O O4 1.0000 0.7518 0.5054 0.6102 1.0000\n O O5 1.0000 0.2546 0.0024 0.1084 1.0000\n O O6 1.0000 0.7546 0.9976 0.8916 1.0000\n O O7 1.0000 0.7546 0.5024 0.3916 1.0000\n O O8 1.0000 0.2546 0.4976 0.6084 1.0000\n O O9 1.0000 0.7621 0.4954 0.1093 1.0000\n O O10 1.0000 0.2621 0.5046 0.8907 1.0000\n O O11 1.0000 0.2621 0.9954 0.3907 1.0000\n O O12 1.0000 0.7621 0.0046 0.6093 1.0000\n O O13 1.0000 0.2556 0.5050 0.1079 1.0000\n O O14 1.0000 0.7556 0.4950 0.8921 1.0000\n O O15 1.0000 0.7556 0.0050 0.3921 1.0000\n O O16 1.0000 0.2556 0.9950 0.6079 1.0000\n O O17 1.0000 0.3939 0.8320 0.1874 1.0000\n O O18 1.0000 0.8939 0.1680 0.8126 1.0000\n O O19 1.0000 0.8939 0.3320 0.3126 1.0000\n O O20 1.0000 0.3939 0.6680 0.6874 1.0000\n O O21 1.0000 0.6134 0.8314 0.3121 1.0000\n O O22 1.0000 0.1134 0.1686 0.6879 1.0000\n O O23 1.0000 0.1134 0.3314 0.1879 1.0000\n O O24 1.0000 0.6134 0.6686 0.8121 1.0000\n O O25 1.0000 0.2453 0.5531 0.2678 1.0000\n O O26 1.0000 0.7453 0.4469 0.7322 1.0000\n O O27 1.0000 0.7453 0.0531 0.2322 1.0000\n O O28 1.0000 0.2453 0.9469 0.7678 1.0000\n O O29 1.0000 0.7417 0.5463 0.2329 1.0000\n O O30 1.0000 0.2417 0.4537 0.7671 1.0000\n O O31 1.0000 0.2417 0.0463 0.2671 1.0000\n O O32 1.0000 0.7417 0.9537 0.7329 1.0000\n Sg Sg1 1.0000 0.3817 0.9597 0.5908 1.0000\n" + }, + { + "action_prompt": "Insert Be between atoms at indices 18 and 53 that are 1.0000 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba4CrGa2(S3F2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CrGa2(S3F2)2\n_chemical_formula_sum 'Ba16 Cr4 Ga8 S24 F16'\n_cell_volume 1550.0580\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2687 0.7488 0.0782 1\n Ba Ba1 1 0.2313 0.2488 0.4218 1\n Ba Ba2 1 0.7313 0.2512 0.5782 1\n Ba Ba3 1 0.7687 0.7512 0.9218 1\n Ba Ba4 1 0.7313 0.2512 0.9218 1\n Ba Ba5 1 0.7687 0.7512 0.5782 1\n Ba Ba6 1 0.2687 0.7488 0.4218 1\n Ba Ba7 1 0.2313 0.2488 0.0782 1\n Ba Ba8 1 0.7564 0.0000 0.0779 1\n Ba Ba9 1 0.7436 0.5000 0.4221 1\n Ba Ba10 1 0.2436 1.0000 0.5779 1\n Ba Ba11 1 0.2564 0.5000 0.9221 1\n Ba Ba12 1 0.2436 1.0000 0.9221 1\n Ba Ba13 1 0.2564 0.5000 0.5779 1\n Ba Ba14 1 0.7564 0.0000 0.4221 1\n Ba Ba15 1 0.7436 0.5000 0.0779 1\n Cr Cr16 1 0.4973 0.1250 0.2500 1\n Cr Cr17 1 0.0027 0.6250 0.2500 1\n Cr Cr18 1 0.5027 0.8750 0.7500 1\n Cr Cr19 1 0.9973 0.3750 0.7500 1\n Ga Ga20 1 0.6547 0.7990 0.2500 1\n Ga Ga21 1 0.8453 0.2990 0.2500 1\n Ga Ga22 1 0.3453 0.2010 0.7500 1\n Ga Ga23 1 0.1547 0.7010 0.7500 1\n Ga Ga24 1 0.1517 0.9499 0.2500 1\n Ga Ga25 1 0.3483 0.4499 0.2500 1\n Ga Ga26 1 0.8483 0.0501 0.7500 1\n Ga Ga27 1 0.6517 0.5501 0.7500 1\n S S28 1 0.2835 0.0281 0.3482 1\n S S29 1 0.2165 0.5281 0.1518 1\n S S30 1 0.7165 0.9719 0.8482 1\n S S31 1 0.7835 0.4719 0.6518 1\n S S32 1 0.7165 0.9719 0.6518 1\n S S33 1 0.7835 0.4719 0.8482 1\n S S34 1 0.2835 0.0281 0.1518 1\n S S35 1 0.2165 0.5281 0.3482 1\n S S36 1 0.7887 0.7217 0.1517 1\n S S37 1 0.7113 0.2217 0.3483 1\n S S38 1 0.2113 0.2783 0.6517 1\n S S39 1 0.2887 0.7783 0.8483 1\n S S40 1 0.2113 0.2783 0.8483 1\n S S41 1 0.2887 0.7783 0.6517 1\n S S42 1 0.7887 0.7217 0.3483 1\n S S43 1 0.7113 0.2217 0.1517 1\n S S44 1 0.2841 0.7869 0.2500 1\n S S45 1 0.2159 0.2869 0.2500 1\n S S46 1 0.7159 0.2131 0.7500 1\n S S47 1 0.7841 0.7131 0.7500 1\n S S48 1 0.7814 0.9627 0.2500 1\n S S49 1 0.7186 0.4627 0.2500 1\n S S50 1 0.2186 0.0373 0.7500 1\n S S51 1 0.2814 0.5373 0.7500 1\n F F52 1 0.0133 0.8747 0.0036 1\n F F53 1 0.4867 0.3747 0.4964 1\n F F54 1 0.9867 0.1253 0.5036 1\n F F55 1 0.5133 0.6253 0.9964 1\n F F56 1 0.9867 0.1253 0.9964 1\n F F57 1 0.5133 0.6253 0.5036 1\n F F58 1 0.0133 0.8747 0.4964 1\n F F59 1 0.4867 0.3747 0.0036 1\n F F60 1 0.0108 0.6254 0.9983 1\n F F61 1 0.4892 0.1254 0.5017 1\n F F62 1 0.9892 0.3746 0.4983 1\n F F63 1 0.5108 0.8746 0.0017 1\n F F64 1 0.9892 0.3746 0.0017 1\n F F65 1 0.5108 0.8746 0.4983 1\n F F66 1 0.0108 0.6254 0.5017 1\n F F67 1 0.4892 0.1254 0.9983 1\n", + "output": "data_image0\n_chemical_formula_structural Ba16Cr4Ga8S24F16Be\n_chemical_formula_sum \"Ba16 Cr4 Ga8 S24 F16 Be1\"\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2687 0.7488 0.0782 1.0000\n Ba Ba2 1.0000 0.2313 0.2488 0.4218 1.0000\n Ba Ba3 1.0000 0.7313 0.2512 0.5782 1.0000\n Ba Ba4 1.0000 0.7687 0.7512 0.9218 1.0000\n Ba Ba5 1.0000 0.7313 0.2512 0.9218 1.0000\n Ba Ba6 1.0000 0.7687 0.7512 0.5782 1.0000\n Ba Ba7 1.0000 0.2687 0.7488 0.4218 1.0000\n Ba Ba8 1.0000 0.2313 0.2488 0.0782 1.0000\n Ba Ba9 1.0000 0.7564 8e-06 0.0779 1.0000\n Ba Ba10 1.0000 0.7436 0.5000 0.4221 1.0000\n Ba Ba11 1.0000 0.2436 1.0000 0.5779 1.0000\n Ba Ba12 1.0000 0.2564 0.5000 0.9221 1.0000\n Ba Ba13 1.0000 0.2436 1.0000 0.9221 1.0000\n Ba Ba14 1.0000 0.2564 0.5000 0.5779 1.0000\n Ba Ba15 1.0000 0.7564 8e-06 0.4221 1.0000\n Ba Ba16 1.0000 0.7436 0.5000 0.0779 1.0000\n Cr Cr1 1.0000 0.4973 0.1250 0.2500 1.0000\n Cr Cr2 1.0000 0.0027 0.6250 0.2500 1.0000\n Cr Cr3 1.0000 0.5027 0.8750 0.7500 1.0000\n Cr Cr4 1.0000 0.9973 0.3750 0.7500 1.0000\n Ga Ga1 1.0000 0.6547 0.7990 0.2500 1.0000\n Ga Ga2 1.0000 0.8453 0.2990 0.2500 1.0000\n Ga Ga3 1.0000 0.3453 0.2010 0.7500 1.0000\n Ga Ga4 1.0000 0.1547 0.7010 0.7500 1.0000\n Ga Ga5 1.0000 0.1517 0.9499 0.2500 1.0000\n Ga Ga6 1.0000 0.3483 0.4499 0.2500 1.0000\n Ga Ga7 1.0000 0.8483 0.0501 0.7500 1.0000\n Ga Ga8 1.0000 0.6517 0.5501 0.7500 1.0000\n S S1 1.0000 0.2835 0.0281 0.3482 1.0000\n S S2 1.0000 0.2165 0.5281 0.1518 1.0000\n S S3 1.0000 0.7165 0.9719 0.8482 1.0000\n S S4 1.0000 0.7835 0.4719 0.6518 1.0000\n S S5 1.0000 0.7165 0.9719 0.6518 1.0000\n S S6 1.0000 0.7835 0.4719 0.8482 1.0000\n S S7 1.0000 0.2835 0.0281 0.1518 1.0000\n S S8 1.0000 0.2165 0.5281 0.3482 1.0000\n S S9 1.0000 0.7887 0.7217 0.1517 1.0000\n S S10 1.0000 0.7113 0.2217 0.3483 1.0000\n S S11 1.0000 0.2113 0.2783 0.6517 1.0000\n S S12 1.0000 0.2887 0.7783 0.8483 1.0000\n S S13 1.0000 0.2113 0.2783 0.8483 1.0000\n S S14 1.0000 0.2887 0.7783 0.6517 1.0000\n S S15 1.0000 0.7887 0.7217 0.3483 1.0000\n S S16 1.0000 0.7113 0.2217 0.1517 1.0000\n S S17 1.0000 0.2841 0.7869 0.2500 1.0000\n S S18 1.0000 0.2159 0.2869 0.2500 1.0000\n S S19 1.0000 0.7159 0.2131 0.7500 1.0000\n S S20 1.0000 0.7841 0.7131 0.7500 1.0000\n S S21 1.0000 0.7814 0.9627 0.2500 1.0000\n S S22 1.0000 0.7186 0.4627 0.2500 1.0000\n S S23 1.0000 0.2186 0.0373 0.7500 1.0000\n S S24 1.0000 0.2814 0.5373 0.7500 1.0000\n F F1 1.0000 0.0133 0.8747 0.0036 1.0000\n F F2 1.0000 0.4867 0.3747 0.4964 1.0000\n F F3 1.0000 0.9867 0.1253 0.5036 1.0000\n F F4 1.0000 0.5133 0.6253 0.9964 1.0000\n F F5 1.0000 0.9867 0.1253 0.9964 1.0000\n F F6 1.0000 0.5133 0.6253 0.5036 1.0000\n F F7 1.0000 0.0133 0.8747 0.4964 1.0000\n F F8 1.0000 0.4867 0.3747 0.0036 1.0000\n F F9 1.0000 0.0108 0.6254 0.9983 1.0000\n F F10 1.0000 0.4892 0.1254 0.5017 1.0000\n F F11 1.0000 0.9892 0.3746 0.4983 1.0000\n F F12 1.0000 0.5108 0.8746 0.0017 1.0000\n F F13 1.0000 0.9892 0.3746 0.0017 1.0000\n F F14 1.0000 0.5108 0.8746 0.4983 1.0000\n F F15 1.0000 0.0108 0.6254 0.5017 1.0000\n F F16 1.0000 0.4892 0.1254 0.9983 1.0000\n Be Be1 1.0000 0.5007 0.8136 0.7188 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 53 and 19 that are 1.9100 Å from 53 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb4Mo5(PO11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Mo5(PO11)2\n_chemical_formula_sum 'Rb8 Mo10 P4 O44'\n_cell_volume 1130.9420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0377 0.0377 -0.0000 1\n Rb Rb1 1 0.9623 0.9623 0.5000 1\n Rb Rb2 1 0.7047 0.2297 0.5987 1\n Rb Rb3 1 0.2297 0.7047 0.4013 1\n Rb Rb4 1 0.2953 0.7703 0.0987 1\n Rb Rb5 1 0.7703 0.2953 0.9013 1\n Rb Rb6 1 0.0829 0.9171 0.7500 1\n Rb Rb7 1 0.9171 0.0829 0.2500 1\n Mo Mo8 1 0.2924 0.5723 0.5924 1\n Mo Mo9 1 0.5723 0.2924 0.4076 1\n Mo Mo10 1 0.7076 0.4277 0.0924 1\n Mo Mo11 1 0.4277 0.7076 0.9076 1\n Mo Mo12 1 0.2625 0.7375 0.7500 1\n Mo Mo13 1 0.7375 0.2625 0.2500 1\n Mo Mo14 1 0.5207 0.4725 0.8569 1\n Mo Mo15 1 0.4725 0.5207 0.1431 1\n Mo Mo16 1 0.4793 0.5275 0.3569 1\n Mo Mo17 1 0.5275 0.4793 0.6431 1\n P P18 1 0.6892 0.8722 0.7340 1\n P P19 1 0.8722 0.6892 0.2660 1\n P P20 1 0.3108 0.1278 0.2340 1\n P P21 1 0.1278 0.3108 0.7660 1\n O O22 1 0.7725 0.8325 0.6850 1\n O O23 1 0.8325 0.7725 0.3150 1\n O O24 1 0.2275 0.1675 0.1850 1\n O O25 1 0.1675 0.2275 0.8150 1\n O O26 1 0.6118 0.7606 0.8118 1\n O O27 1 0.7606 0.6118 0.1882 1\n O O28 1 0.3882 0.2394 0.3118 1\n O O29 1 0.2394 0.3882 0.6882 1\n O O30 1 0.8762 0.1238 0.7500 1\n O O31 1 0.1238 0.8762 0.2500 1\n O O32 1 0.5203 0.8181 0.6937 1\n O O33 1 0.8181 0.5203 0.3063 1\n O O34 1 0.4797 0.1819 0.1937 1\n O O35 1 0.1819 0.4797 0.8063 1\n O O36 1 0.4833 0.5845 0.5746 1\n O O37 1 0.5845 0.4833 0.4254 1\n O O38 1 0.5167 0.4155 0.0746 1\n O O39 1 0.4155 0.5167 0.9254 1\n O O40 1 0.0748 0.3560 0.5379 1\n O O41 1 0.3560 0.0748 0.4621 1\n O O42 1 0.9252 0.6440 0.0379 1\n O O43 1 0.6440 0.9252 0.9621 1\n O O44 1 0.4219 0.7926 0.5406 1\n O O45 1 0.7926 0.4219 0.4594 1\n O O46 1 0.5781 0.2074 0.0406 1\n O O47 1 0.2074 0.5781 0.9594 1\n O O48 1 0.4477 0.8664 0.8367 1\n O O49 1 0.8664 0.4477 0.1633 1\n O O50 1 0.5523 0.1336 0.3367 1\n O O51 1 0.1336 0.5523 0.6633 1\n O O52 1 0.3839 0.9668 0.7103 1\n O O53 1 0.9668 0.3839 0.2897 1\n O O54 1 0.6161 0.0332 0.2103 1\n O O55 1 0.0332 0.6161 0.7897 1\n O O56 1 0.4154 0.2490 0.8922 1\n O O57 1 0.2490 0.4154 0.1078 1\n O O58 1 0.5846 0.7510 0.3922 1\n O O59 1 0.7510 0.5846 0.6078 1\n O O60 1 0.5447 0.4553 0.7500 1\n O O61 1 0.4553 0.5447 0.2500 1\n O O62 1 0.7856 0.6781 0.8831 1\n O O63 1 0.6781 0.7856 0.1169 1\n O O64 1 0.2144 0.3219 0.3831 1\n O O65 1 0.3219 0.2144 0.6169 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8Mo10P4O44Pd\n_chemical_formula_sum \"Rb8 Mo10 P4 O44 Pd1\"\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0377 0.0377 0.0000 1.0000\n Rb Rb2 1.0000 0.9623 0.9623 0.5000 1.0000\n Rb Rb3 1.0000 0.7047 0.2297 0.5987 1.0000\n Rb Rb4 1.0000 0.2297 0.7047 0.4013 1.0000\n Rb Rb5 1.0000 0.2953 0.7703 0.0987 1.0000\n Rb Rb6 1.0000 0.7703 0.2953 0.9013 1.0000\n Rb Rb7 1.0000 0.0829 0.9171 0.7500 1.0000\n Rb Rb8 1.0000 0.9171 0.0829 0.2500 1.0000\n Mo Mo1 1.0000 0.2924 0.5723 0.5924 1.0000\n Mo Mo2 1.0000 0.5723 0.2924 0.4076 1.0000\n Mo Mo3 1.0000 0.7076 0.4277 0.0924 1.0000\n Mo Mo4 1.0000 0.4277 0.7076 0.9076 1.0000\n Mo Mo5 1.0000 0.2625 0.7375 0.7500 1.0000\n Mo Mo6 1.0000 0.7375 0.2625 0.2500 1.0000\n Mo Mo7 1.0000 0.5207 0.4725 0.8569 1.0000\n Mo Mo8 1.0000 0.4725 0.5207 0.1431 1.0000\n Mo Mo9 1.0000 0.4793 0.5275 0.3569 1.0000\n Mo Mo10 1.0000 0.5275 0.4793 0.6431 1.0000\n P P1 1.0000 0.6892 0.8722 0.7340 1.0000\n P P2 1.0000 0.8722 0.6892 0.2660 1.0000\n P P3 1.0000 0.3108 0.1278 0.2340 1.0000\n P P4 1.0000 0.1278 0.3108 0.7660 1.0000\n O O1 1.0000 0.7725 0.8325 0.6850 1.0000\n O O2 1.0000 0.8325 0.7725 0.3150 1.0000\n O O3 1.0000 0.2275 0.1675 0.1850 1.0000\n O O4 1.0000 0.1675 0.2275 0.8150 1.0000\n O O5 1.0000 0.6118 0.7606 0.8118 1.0000\n O O6 1.0000 0.7606 0.6118 0.1882 1.0000\n O O7 1.0000 0.3882 0.2394 0.3118 1.0000\n O O8 1.0000 0.2394 0.3882 0.6882 1.0000\n O O9 1.0000 0.8762 0.1238 0.7500 1.0000\n O O10 1.0000 0.1238 0.8762 0.2500 1.0000\n O O11 1.0000 0.5203 0.8181 0.6937 1.0000\n O O12 1.0000 0.8181 0.5203 0.3063 1.0000\n O O13 1.0000 0.4797 0.1819 0.1937 1.0000\n O O14 1.0000 0.1819 0.4797 0.8063 1.0000\n O O15 1.0000 0.4833 0.5845 0.5746 1.0000\n O O16 1.0000 0.5845 0.4833 0.4254 1.0000\n O O17 1.0000 0.5167 0.4155 0.0746 1.0000\n O O18 1.0000 0.4155 0.5167 0.9254 1.0000\n O O19 1.0000 0.0748 0.3560 0.5379 1.0000\n O O20 1.0000 0.3560 0.0748 0.4621 1.0000\n O O21 1.0000 0.9252 0.6440 0.0379 1.0000\n O O22 1.0000 0.6440 0.9252 0.9621 1.0000\n O O23 1.0000 0.4219 0.7926 0.5406 1.0000\n O O24 1.0000 0.7926 0.4219 0.4594 1.0000\n O O25 1.0000 0.5781 0.2074 0.0406 1.0000\n O O26 1.0000 0.2074 0.5781 0.9594 1.0000\n O O27 1.0000 0.4477 0.8664 0.8367 1.0000\n O O28 1.0000 0.8664 0.4477 0.1633 1.0000\n O O29 1.0000 0.5523 0.1336 0.3367 1.0000\n O O30 1.0000 0.1336 0.5523 0.6633 1.0000\n O O31 1.0000 0.3839 0.9668 0.7103 1.0000\n O O32 1.0000 0.9668 0.3839 0.2897 1.0000\n O O33 1.0000 0.6161 0.0332 0.2103 1.0000\n O O34 1.0000 0.0332 0.6161 0.7897 1.0000\n O O35 1.0000 0.4154 0.2490 0.8922 1.0000\n O O36 1.0000 0.2490 0.4154 0.1078 1.0000\n O O37 1.0000 0.5846 0.7510 0.3922 1.0000\n O O38 1.0000 0.7510 0.5846 0.6078 1.0000\n O O39 1.0000 0.5447 0.4553 0.7500 1.0000\n O O40 1.0000 0.4553 0.5447 0.2500 1.0000\n O O41 1.0000 0.7856 0.6781 0.8831 1.0000\n O O42 1.0000 0.6781 0.7856 0.1169 1.0000\n O O43 1.0000 0.2144 0.3219 0.3831 1.0000\n O O44 1.0000 0.3219 0.2144 0.6169 1.0000\n Pd Pd1 1.0000 0.9222 0.5277 0.2785 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 54 and 33 that are 2.0700 Å from 54 in the cif file.", + "input": "# generated using pymatgen\ndata_AlH10C3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlH10C3N\n_chemical_formula_sum 'Al4 H40 C12 N4'\n_cell_volume 652.1191\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.2230 0.5514 0.5232 1\n Al Al1 1 0.7230 0.9486 0.0232 1\n Al Al2 1 0.7770 0.4486 0.4768 1\n Al Al3 1 0.2770 0.0514 0.9768 1\n H H4 1 0.4296 0.4689 0.6037 1\n H H5 1 0.9296 0.0311 0.1037 1\n H H6 1 0.5704 0.5311 0.3963 1\n H H7 1 0.0704 0.9689 0.8963 1\n H H8 1 0.2551 0.6949 0.4877 1\n H H9 1 0.7551 0.8051 0.9877 1\n H H10 1 0.7449 0.3051 0.5123 1\n H H11 1 0.2449 0.1949 0.0123 1\n H H12 1 0.1975 0.2853 0.4439 1\n H H13 1 0.6975 0.2147 0.9439 1\n H H14 1 0.8025 0.7147 0.5561 1\n H H15 1 0.3025 0.7853 0.0561 1\n H H16 1 0.2641 0.3451 0.2953 1\n H H17 1 0.7641 0.1549 0.7953 1\n H H18 1 0.7359 0.6549 0.7047 1\n H H19 1 0.2359 0.8451 0.2047 1\n H H20 1 0.9957 0.2727 0.2948 1\n H H21 1 0.4957 0.2273 0.7948 1\n H H22 1 0.0043 0.7273 0.7052 1\n H H23 1 0.5043 0.7727 0.2052 1\n H H24 1 0.1389 0.5473 0.2195 1\n H H25 1 0.6389 0.9527 0.7195 1\n H H26 1 0.8611 0.4527 0.7805 1\n H H27 1 0.3611 0.0473 0.2805 1\n H H28 1 0.9132 0.6212 0.2787 1\n H H29 1 0.4132 0.8788 0.7787 1\n H H30 1 0.0868 0.3788 0.7213 1\n H H31 1 0.5868 0.1212 0.2213 1\n H H32 1 0.7683 0.5383 0.0626 1\n H H33 1 0.2683 0.9617 0.5626 1\n H H34 1 0.2317 0.4617 0.9374 1\n H H35 1 0.7317 0.0383 0.4374 1\n H H36 1 0.6442 0.4479 0.1748 1\n H H37 1 0.1442 0.0521 0.6748 1\n H H38 1 0.3558 0.5521 0.8252 1\n H H39 1 0.8558 0.9479 0.3252 1\n H H40 1 0.8722 0.3861 0.1055 1\n H H41 1 0.3722 0.1139 0.6055 1\n H H42 1 0.1278 0.6139 0.8945 1\n H H43 1 0.6278 0.8861 0.3945 1\n C C44 1 0.1270 0.3333 0.3521 1\n C C45 1 0.6270 0.1667 0.8521 1\n C C46 1 0.8730 0.6667 0.6479 1\n C C47 1 0.3730 0.8333 0.1479 1\n C C48 1 0.9783 0.5301 0.2546 1\n C C49 1 0.4783 0.9699 0.7546 1\n C C50 1 0.0217 0.4699 0.7454 1\n C C51 1 0.5217 0.0301 0.2454 1\n C C52 1 0.8059 0.4708 0.1440 1\n C C53 1 0.3059 0.0292 0.6440 1\n C C54 1 0.1941 0.5292 0.8560 1\n C C55 1 0.6941 0.9708 0.3560 1\n N N56 1 0.0334 0.4565 0.3788 1\n N N57 1 0.5334 0.0435 0.8788 1\n N N58 1 0.9666 0.5435 0.6212 1\n N N59 1 0.4666 0.9565 0.1212 1\n", + "output": "data_image0\n_chemical_formula_structural Al4H40C12N4Og\n_chemical_formula_sum \"Al4 H40 C12 N4 Og1\"\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.2230 0.5514 0.5232 1.0000\n Al Al2 1.0000 0.7230 0.9486 0.0232 1.0000\n Al Al3 1.0000 0.7770 0.4486 0.4768 1.0000\n Al Al4 1.0000 0.2770 0.0514 0.9768 1.0000\n H H1 1.0000 0.4296 0.4689 0.6037 1.0000\n H H2 1.0000 0.9296 0.0311 0.1037 1.0000\n H H3 1.0000 0.5704 0.5311 0.3963 1.0000\n H H4 1.0000 0.0704 0.9689 0.8963 1.0000\n H H5 1.0000 0.2551 0.6949 0.4877 1.0000\n H H6 1.0000 0.7551 0.8051 0.9877 1.0000\n H H7 1.0000 0.7449 0.3051 0.5123 1.0000\n H H8 1.0000 0.2449 0.1949 0.0123 1.0000\n H H9 1.0000 0.1975 0.2853 0.4439 1.0000\n H H10 1.0000 0.6975 0.2147 0.9439 1.0000\n H H11 1.0000 0.8025 0.7147 0.5561 1.0000\n H H12 1.0000 0.3025 0.7853 0.0561 1.0000\n H H13 1.0000 0.2641 0.3451 0.2953 1.0000\n H H14 1.0000 0.7641 0.1549 0.7953 1.0000\n H H15 1.0000 0.7359 0.6549 0.7047 1.0000\n H H16 1.0000 0.2359 0.8451 0.2047 1.0000\n H H17 1.0000 0.9957 0.2727 0.2948 1.0000\n H H18 1.0000 0.4957 0.2273 0.7948 1.0000\n H H19 1.0000 0.0043 0.7273 0.7052 1.0000\n H H20 1.0000 0.5043 0.7727 0.2052 1.0000\n H H21 1.0000 0.1389 0.5473 0.2195 1.0000\n H H22 1.0000 0.6389 0.9527 0.7195 1.0000\n H H23 1.0000 0.8611 0.4527 0.7805 1.0000\n H H24 1.0000 0.3611 0.0473 0.2805 1.0000\n H H25 1.0000 0.9132 0.6212 0.2787 1.0000\n H H26 1.0000 0.4132 0.8788 0.7787 1.0000\n H H27 1.0000 0.0868 0.3788 0.7213 1.0000\n H H28 1.0000 0.5868 0.1212 0.2213 1.0000\n H H29 1.0000 0.7683 0.5383 0.0626 1.0000\n H H30 1.0000 0.2683 0.9617 0.5626 1.0000\n H H31 1.0000 0.2317 0.4617 0.9374 1.0000\n H H32 1.0000 0.7317 0.0383 0.4374 1.0000\n H H33 1.0000 0.6442 0.4479 0.1748 1.0000\n H H34 1.0000 0.1442 0.0521 0.6748 1.0000\n H H35 1.0000 0.3558 0.5521 0.8252 1.0000\n H H36 1.0000 0.8558 0.9479 0.3252 1.0000\n H H37 1.0000 0.8722 0.3861 0.1055 1.0000\n H H38 1.0000 0.3722 0.1139 0.6055 1.0000\n H H39 1.0000 0.1278 0.6139 0.8945 1.0000\n H H40 1.0000 0.6278 0.8861 0.3945 1.0000\n C C1 1.0000 0.1270 0.3333 0.3521 1.0000\n C C2 1.0000 0.6270 0.1667 0.8521 1.0000\n C C3 1.0000 0.8730 0.6667 0.6479 1.0000\n C C4 1.0000 0.3730 0.8333 0.1479 1.0000\n C C5 1.0000 0.9783 0.5301 0.2546 1.0000\n C C6 1.0000 0.4783 0.9699 0.7546 1.0000\n C C7 1.0000 0.0217 0.4699 0.7454 1.0000\n C C8 1.0000 0.5217 0.0301 0.2454 1.0000\n C C9 1.0000 0.8059 0.4708 0.1440 1.0000\n C C10 1.0000 0.3059 0.0292 0.6440 1.0000\n C C11 1.0000 0.1941 0.5292 0.8560 1.0000\n C C12 1.0000 0.6941 0.9708 0.3560 1.0000\n N N1 1.0000 0.0334 0.4565 0.3788 1.0000\n N N2 1.0000 0.5334 0.0435 0.8788 1.0000\n N N3 1.0000 0.9666 0.5435 0.6212 1.0000\n N N4 1.0000 0.4666 0.9565 0.1212 1.0000\n Og Og1 1.0000 0.2215 0.6887 0.7478 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 35 and 2 that are 3.5400 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_NaGaBP2H3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaBP2H3O10\n_chemical_formula_sum 'Na2 Ga2 B2 P4 H6 O20'\n_cell_volume 360.0360\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1303 0.8697 0.2500 1\n Na Na1 1 0.8697 0.1303 0.7500 1\n Ga Ga2 1 0.0000 0.5000 0.0000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n B B4 1 0.4670 0.5330 0.7500 1\n B B5 1 0.5330 0.4670 0.2500 1\n P P6 1 0.2909 0.1623 0.8204 1\n P P7 1 0.8377 0.7091 0.6796 1\n P P8 1 0.7091 0.8377 0.1796 1\n P P9 1 0.1623 0.2909 0.3204 1\n H H10 1 0.5000 0.0000 0.0000 1\n H H11 1 0.0000 0.5000 0.5000 1\n H H12 1 0.3202 0.6964 0.9250 1\n H H13 1 0.3036 0.6798 0.5750 1\n H H14 1 0.6798 0.3036 0.0750 1\n H H15 1 0.6964 0.3202 0.4250 1\n O O16 1 0.0834 0.2734 0.1891 1\n O O17 1 0.7266 0.9166 0.3109 1\n O O18 1 0.9166 0.7266 0.8109 1\n O O19 1 0.2734 0.0834 0.6891 1\n O O20 1 0.4680 0.3154 0.7474 1\n O O21 1 0.6846 0.5320 0.7526 1\n O O22 1 0.5320 0.6846 0.2526 1\n O O23 1 0.3154 0.4680 0.2474 1\n O O24 1 0.3047 0.5715 0.8997 1\n O O25 1 0.4285 0.6953 0.6003 1\n O O26 1 0.6953 0.4285 0.1003 1\n O O27 1 0.5715 0.3047 0.3997 1\n O O28 1 0.3622 0.9704 0.9558 1\n O O29 1 0.0296 0.6378 0.5442 1\n O O30 1 0.6378 0.0296 0.0442 1\n O O31 1 0.9704 0.3622 0.4558 1\n O O32 1 0.0684 0.2833 0.8878 1\n O O33 1 0.7167 0.9316 0.6122 1\n O O34 1 0.9316 0.7167 0.1122 1\n O O35 1 0.2833 0.0684 0.3878 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Ga2B2P4H6O20Rf\n_chemical_formula_sum \"Na2 Ga2 B2 P4 H6 O20 Rf1\"\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1303 0.8697 0.2500 1.0000\n Na Na2 1.0000 0.8697 0.1303 0.7500 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.4670 0.5330 0.7500 1.0000\n B B2 1.0000 0.5330 0.4670 0.2500 1.0000\n P P1 1.0000 0.2909 0.1623 0.8204 1.0000\n P P2 1.0000 0.8377 0.7091 0.6796 1.0000\n P P3 1.0000 0.7091 0.8377 0.1796 1.0000\n P P4 1.0000 0.1623 0.2909 0.3204 1.0000\n H H1 1.0000 0.5000 0.0000 0.0000 1.0000\n H H2 1.0000 0.0000 0.5000 0.5000 1.0000\n H H3 1.0000 0.3202 0.6964 0.9250 1.0000\n H H4 1.0000 0.3036 0.6798 0.5750 1.0000\n H H5 1.0000 0.6798 0.3036 0.0750 1.0000\n H H6 1.0000 0.6964 0.3202 0.4250 1.0000\n O O1 1.0000 0.0834 0.2734 0.1891 1.0000\n O O2 1.0000 0.7266 0.9166 0.3109 1.0000\n O O3 1.0000 0.9166 0.7266 0.8109 1.0000\n O O4 1.0000 0.2734 0.0834 0.6891 1.0000\n O O5 1.0000 0.4680 0.3154 0.7474 1.0000\n O O6 1.0000 0.6846 0.5320 0.7526 1.0000\n O O7 1.0000 0.5320 0.6846 0.2526 1.0000\n O O8 1.0000 0.3154 0.4680 0.2474 1.0000\n O O9 1.0000 0.3047 0.5715 0.8997 1.0000\n O O10 1.0000 0.4285 0.6953 0.6003 1.0000\n O O11 1.0000 0.6953 0.4285 0.1003 1.0000\n O O12 1.0000 0.5715 0.3047 0.3997 1.0000\n O O13 1.0000 0.3622 0.9704 0.9558 1.0000\n O O14 1.0000 0.0296 0.6378 0.5442 1.0000\n O O15 1.0000 0.6378 0.0296 0.0442 1.0000\n O O16 1.0000 0.9704 0.3622 0.4558 1.0000\n O O17 1.0000 0.0684 0.2834 0.8878 1.0000\n O O18 1.0000 0.7166 0.9316 0.6122 1.0000\n O O19 1.0000 0.9316 0.7167 0.1122 1.0000\n O O20 1.0000 0.2833 0.0684 0.3878 1.0000\n Rf Rf1 1.0000 0.0565 0.4139 0.0774 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 0 and 15 that are 1.3100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Na12(CuO2)7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na12(CuO2)7\n_chemical_formula_sum 'Na12 Cu7 O14'\n_cell_volume 422.1420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1623 0.6179 0.3834 1\n Na Na1 1 0.6178 0.1622 0.3835 1\n Na Na2 1 0.7673 0.4645 0.6117 1\n Na Na3 1 0.4645 0.7673 0.6117 1\n Na Na4 1 0.6243 0.6243 0.6185 1\n Na Na5 1 0.3043 0.4542 0.3890 1\n Na Na6 1 0.4542 0.3043 0.3890 1\n Na Na7 1 0.2486 0.8881 0.6408 1\n Na Na8 1 0.8882 0.2488 0.6408 1\n Na Na9 1 0.0274 0.8604 0.3350 1\n Na Na10 1 0.8604 0.0275 0.3351 1\n Na Na11 1 0.0562 0.0562 0.6712 1\n Cu Cu12 1 0.4601 0.0333 0.9964 1\n Cu Cu13 1 0.0333 0.4601 0.9964 1\n Cu Cu14 1 0.3349 0.1928 0.9716 1\n Cu Cu15 1 0.1928 0.3349 0.9716 1\n Cu Cu16 1 0.8810 0.5948 0.0239 1\n Cu Cu17 1 0.5949 0.8811 0.0239 1\n Cu Cu18 1 0.7387 0.7387 0.0336 1\n O O19 1 0.5696 -0.0004 0.7711 1\n O O20 1 -0.0004 0.5695 0.7711 1\n O O21 1 0.4654 0.9069 0.2519 1\n O O22 1 0.9069 0.4653 0.2519 1\n O O23 1 0.4584 0.1624 0.7387 1\n O O24 1 0.1624 0.4584 0.7387 1\n O O25 1 0.3209 0.3209 0.7239 1\n O O26 1 0.8801 0.7362 0.7737 1\n O O27 1 0.7362 0.8800 0.7737 1\n O O28 1 0.3522 0.0670 0.2270 1\n O O29 1 0.0670 0.3522 0.2270 1\n O O30 1 0.1857 0.1857 0.2299 1\n O O31 1 0.7558 0.6085 0.2770 1\n O O32 1 0.6085 0.7559 0.2770 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Cu7O14Pt\n_chemical_formula_sum \"Na12 Cu7 O14 Pt1\"\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1623 0.6179 0.3834 1.0000\n Na Na2 1.0000 0.6178 0.1622 0.3835 1.0000\n Na Na3 1.0000 0.7673 0.4645 0.6117 1.0000\n Na Na4 1.0000 0.4645 0.7673 0.6117 1.0000\n Na Na5 1.0000 0.6243 0.6243 0.6185 1.0000\n Na Na6 1.0000 0.3043 0.4542 0.3890 1.0000\n Na Na7 1.0000 0.4542 0.3043 0.3890 1.0000\n Na Na8 1.0000 0.2486 0.8881 0.6408 1.0000\n Na Na9 1.0000 0.8882 0.2488 0.6408 1.0000\n Na Na10 1.0000 0.0274 0.8604 0.3350 1.0000\n Na Na11 1.0000 0.8604 0.0275 0.3351 1.0000\n Na Na12 1.0000 0.0562 0.0562 0.6712 1.0000\n Cu Cu1 1.0000 0.4601 0.0333 0.9964 1.0000\n Cu Cu2 1.0000 0.0333 0.4601 0.9964 1.0000\n Cu Cu3 1.0000 0.3349 0.1928 0.9716 1.0000\n Cu Cu4 1.0000 0.1928 0.3349 0.9716 1.0000\n Cu Cu5 1.0000 0.8810 0.5948 0.0239 1.0000\n Cu Cu6 1.0000 0.5949 0.8811 0.0239 1.0000\n Cu Cu7 1.0000 0.7387 0.7387 0.0336 1.0000\n O O1 1.0000 0.5696 0.9996 0.7711 1.0000\n O O2 1.0000 0.9996 0.5695 0.7711 1.0000\n O O3 1.0000 0.4654 0.9069 0.2519 1.0000\n O O4 1.0000 0.9069 0.4653 0.2519 1.0000\n O O5 1.0000 0.4584 0.1624 0.7387 1.0000\n O O6 1.0000 0.1624 0.4584 0.7387 1.0000\n O O7 1.0000 0.3209 0.3209 0.7239 1.0000\n O O8 1.0000 0.8801 0.7362 0.7737 1.0000\n O O9 1.0000 0.7362 0.8800 0.7737 1.0000\n O O10 1.0000 0.3522 0.0670 0.2270 1.0000\n O O11 1.0000 0.0670 0.3522 0.2270 1.0000\n O O12 1.0000 0.1857 0.1857 0.2299 1.0000\n O O13 1.0000 0.7558 0.6085 0.2770 1.0000\n O O14 1.0000 0.6085 0.7559 0.2770 1.0000\n Pt Pt1 1.0000 0.1714 0.5331 0.5597 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 20 and 29 that are 6.9400 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_ThUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUP4H4(CO8)2\n_chemical_formula_sum 'Th2 U2 P8 H8 C4 O32'\n_cell_volume 838.5518\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.2500 0.6849 0.3972 1\n Th Th1 1 0.7500 0.3151 0.6028 1\n U U2 1 0.5000 0.5000 0.0000 1\n U U3 1 0.0000 0.5000 0.0000 1\n P P4 1 0.3643 0.1936 0.2797 1\n P P5 1 0.8643 0.8064 0.7203 1\n P P6 1 0.6357 0.8064 0.7203 1\n P P7 1 0.1357 0.1936 0.2797 1\n P P8 1 0.3748 0.9034 0.6883 1\n P P9 1 0.8748 0.0966 0.3117 1\n P P10 1 0.6252 0.0966 0.3117 1\n P P11 1 0.1252 0.9034 0.6883 1\n H H12 1 0.4496 0.9520 0.4336 1\n H H13 1 0.9496 0.0480 0.5664 1\n H H14 1 0.5504 0.0480 0.5664 1\n H H15 1 0.0504 0.9520 0.4336 1\n H H16 1 0.4443 0.2213 0.5154 1\n H H17 1 0.9443 0.7787 0.4846 1\n H H18 1 0.5557 0.7787 0.4846 1\n H H19 1 0.0557 0.2213 0.5154 1\n C C20 1 0.4157 0.0754 0.4805 1\n C C21 1 0.9157 0.9246 0.5195 1\n C C22 1 0.5843 0.9246 0.5195 1\n C C23 1 0.0843 0.0754 0.4805 1\n O O24 1 0.3249 0.4051 0.3246 1\n O O25 1 0.8249 0.5949 0.6754 1\n O O26 1 0.6751 0.5949 0.6754 1\n O O27 1 0.1751 0.4051 0.3246 1\n O O28 1 0.4102 0.2825 0.1125 1\n O O29 1 0.9102 0.7175 0.8875 1\n O O30 1 0.5898 0.7175 0.8875 1\n O O31 1 0.0898 0.2825 0.1125 1\n O O32 1 0.3197 0.9915 0.2515 1\n O O33 1 0.8197 0.0085 0.7485 1\n O O34 1 0.6803 0.0085 0.7485 1\n O O35 1 0.1803 0.9915 0.2515 1\n O O36 1 0.4300 0.7794 0.8178 1\n O O37 1 0.9301 0.2206 0.1822 1\n O O38 1 0.5699 0.2206 0.1822 1\n O O39 1 0.0699 0.7794 0.8178 1\n O O40 1 0.3351 0.0683 0.7883 1\n O O41 1 0.8351 0.9317 0.2117 1\n O O42 1 0.6649 0.9317 0.2117 1\n O O43 1 0.1649 0.0683 0.7883 1\n O O44 1 0.3269 0.7281 0.6298 1\n O O45 1 0.8269 0.2719 0.3702 1\n O O46 1 0.6731 0.2719 0.3702 1\n O O47 1 0.1731 0.7281 0.6298 1\n O O48 1 0.4942 0.6453 0.1931 1\n O O49 1 0.9942 0.3547 0.8069 1\n O O50 1 0.5058 0.3547 0.8069 1\n O O51 1 0.0058 0.6453 0.1931 1\n O O52 1 0.2500 0.2645 0.6369 1\n O O53 1 0.7500 0.7355 0.3631 1\n O O54 1 0.2500 0.5866 0.0864 1\n O O55 1 0.7500 0.4134 0.9136 1\n", + "output": "data_image0\n_chemical_formula_structural Th2U2P8H8C4O32Cd\n_chemical_formula_sum \"Th2 U2 P8 H8 C4 O32 Cd1\"\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.2500 0.6849 0.3972 1.0000\n Th Th2 1.0000 0.7500 0.3151 0.6028 1.0000\n U U1 1.0000 0.5000 0.5000 0.0000 1.0000\n U U2 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.3643 0.1936 0.2797 1.0000\n P P2 1.0000 0.8643 0.8064 0.7203 1.0000\n P P3 1.0000 0.6357 0.8064 0.7203 1.0000\n P P4 1.0000 0.1357 0.1936 0.2797 1.0000\n P P5 1.0000 0.3748 0.9034 0.6883 1.0000\n P P6 1.0000 0.8748 0.0966 0.3117 1.0000\n P P7 1.0000 0.6252 0.0966 0.3117 1.0000\n P P8 1.0000 0.1252 0.9034 0.6883 1.0000\n H H1 1.0000 0.4496 0.9520 0.4336 1.0000\n H H2 1.0000 0.9496 0.0480 0.5664 1.0000\n H H3 1.0000 0.5504 0.0480 0.5664 1.0000\n H H4 1.0000 0.0504 0.9520 0.4336 1.0000\n H H5 1.0000 0.4443 0.2213 0.5154 1.0000\n H H6 1.0000 0.9443 0.7787 0.4846 1.0000\n H H7 1.0000 0.5557 0.7787 0.4846 1.0000\n H H8 1.0000 0.0557 0.2213 0.5154 1.0000\n C C1 1.0000 0.4157 0.0754 0.4805 1.0000\n C C2 1.0000 0.9157 0.9246 0.5195 1.0000\n C C3 1.0000 0.5843 0.9246 0.5195 1.0000\n C C4 1.0000 0.0843 0.0754 0.4805 1.0000\n O O1 1.0000 0.3249 0.4051 0.3246 1.0000\n O O2 1.0000 0.8249 0.5949 0.6754 1.0000\n O O3 1.0000 0.6751 0.5949 0.6754 1.0000\n O O4 1.0000 0.1751 0.4051 0.3246 1.0000\n O O5 1.0000 0.4102 0.2825 0.1125 1.0000\n O O6 1.0000 0.9102 0.7175 0.8875 1.0000\n O O7 1.0000 0.5898 0.7175 0.8875 1.0000\n O O8 1.0000 0.0898 0.2825 0.1125 1.0000\n O O9 1.0000 0.3197 0.9915 0.2515 1.0000\n O O10 1.0000 0.8197 0.0085 0.7485 1.0000\n O O11 1.0000 0.6803 0.0085 0.7485 1.0000\n O O12 1.0000 0.1803 0.9915 0.2515 1.0000\n O O13 1.0000 0.4300 0.7794 0.8178 1.0000\n O O14 1.0000 0.9301 0.2206 0.1822 1.0000\n O O15 1.0000 0.5699 0.2206 0.1822 1.0000\n O O16 1.0000 0.0699 0.7794 0.8178 1.0000\n O O17 1.0000 0.3351 0.0683 0.7883 1.0000\n O O18 1.0000 0.8351 0.9317 0.2117 1.0000\n O O19 1.0000 0.6649 0.9317 0.2117 1.0000\n O O20 1.0000 0.1649 0.0683 0.7883 1.0000\n O O21 1.0000 0.3269 0.7281 0.6298 1.0000\n O O22 1.0000 0.8269 0.2719 0.3702 1.0000\n O O23 1.0000 0.6731 0.2719 0.3702 1.0000\n O O24 1.0000 0.1731 0.7281 0.6298 1.0000\n O O25 1.0000 0.4942 0.6453 0.1931 1.0000\n O O26 1.0000 0.9942 0.3547 0.8069 1.0000\n O O27 1.0000 0.5058 0.3547 0.8069 1.0000\n O O28 1.0000 0.0058 0.6453 0.1931 1.0000\n O O29 1.0000 0.2500 0.2645 0.6369 1.0000\n O O30 1.0000 0.7500 0.7355 0.3631 1.0000\n O O31 1.0000 0.2500 0.5866 0.0864 1.0000\n O O32 1.0000 0.7500 0.4134 0.9136 1.0000\n Cd Cd1 1.0000 0.7176 0.4673 0.7290 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 22 and 20 that are 11.6700 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si17 C17'\n_cell_volume 350.6802\n_cell_formula_units_Z 17\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0000 0.0000 1.0000 1\n Si Si1 1 0.9608 0.9608 0.1176 1\n Si Si2 1 0.8824 0.8824 0.3529 1\n Si Si3 1 0.8431 0.8431 0.4706 1\n Si Si4 1 0.7647 0.7647 0.7058 1\n Si Si5 1 0.7255 0.7255 0.8235 1\n Si Si6 1 0.6470 0.6470 0.0588 1\n Si Si7 1 0.5882 0.5882 0.2353 1\n Si Si8 1 0.5294 0.5294 0.4117 1\n Si Si9 1 0.4706 0.4706 0.5882 1\n Si Si10 1 0.4118 0.4118 0.7647 1\n Si Si11 1 0.3530 0.3530 0.9412 1\n Si Si12 1 0.2745 0.2745 0.1764 1\n Si Si13 1 0.2353 0.2353 0.2941 1\n Si Si14 1 0.1569 0.1569 0.5293 1\n Si Si15 1 0.1176 0.1176 0.6471 1\n Si Si16 1 0.0392 0.0392 0.8823 1\n C C17 1 0.9853 0.9853 0.0441 1\n C C18 1 0.9461 0.9461 0.1618 1\n C C19 1 0.8677 0.8677 0.3970 1\n C C20 1 0.8284 0.8284 0.5147 1\n C C21 1 0.7500 0.7500 0.7499 1\n C C22 1 0.7108 0.7108 0.8677 1\n C C23 1 0.6323 0.6323 0.1030 1\n C C24 1 0.5735 0.5735 0.2795 1\n C C25 1 0.5147 0.5147 0.4560 1\n C C26 1 0.4558 0.4558 0.6325 1\n C C27 1 0.3970 0.3970 0.8089 1\n C C28 1 0.3382 0.3382 0.9854 1\n C C29 1 0.2598 0.2598 0.2205 1\n C C30 1 0.2206 0.2206 0.3382 1\n C C31 1 0.1422 0.1422 0.5735 1\n C C32 1 0.1029 0.1029 0.6912 1\n C C33 1 0.0245 0.0245 0.9264 1\n", + "output": "data_image0\n_chemical_formula_structural Si17C17Si\n_chemical_formula_sum \"Si18 C17\"\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0000 0.0000 1.0000 1.0000\n Si Si2 1.0000 0.9608 0.9608 0.1176 1.0000\n Si Si3 1.0000 0.8824 0.8824 0.3529 1.0000\n Si Si4 1.0000 0.8431 0.8431 0.4706 1.0000\n Si Si5 1.0000 0.7647 0.7647 0.7058 1.0000\n Si Si6 1.0000 0.7255 0.7255 0.8235 1.0000\n Si Si7 1.0000 0.6470 0.6470 0.0588 1.0000\n Si Si8 1.0000 0.5882 0.5882 0.2353 1.0000\n Si Si9 1.0000 0.5294 0.5294 0.4117 1.0000\n Si Si10 1.0000 0.4706 0.4706 0.5882 1.0000\n Si Si11 1.0000 0.4118 0.4118 0.7647 1.0000\n Si Si12 1.0000 0.3530 0.3530 0.9412 1.0000\n Si Si13 1.0000 0.2745 0.2745 0.1764 1.0000\n Si Si14 1.0000 0.2353 0.2353 0.2941 1.0000\n Si Si15 1.0000 0.1569 0.1569 0.5293 1.0000\n Si Si16 1.0000 0.1176 0.1176 0.6471 1.0000\n Si Si17 1.0000 0.0392 0.0392 0.8823 1.0000\n C C1 1.0000 0.9853 0.9853 0.0441 1.0000\n C C2 1.0000 0.9461 0.9461 0.1618 1.0000\n C C3 1.0000 0.8677 0.8677 0.3970 1.0000\n C C4 1.0000 0.8284 0.8284 0.5147 1.0000\n C C5 1.0000 0.7500 0.7500 0.7499 1.0000\n C C6 1.0000 0.7108 0.7108 0.8677 1.0000\n C C7 1.0000 0.6323 0.6323 0.1030 1.0000\n C C8 1.0000 0.5735 0.5735 0.2795 1.0000\n C C9 1.0000 0.5147 0.5147 0.4560 1.0000\n C C10 1.0000 0.4558 0.4558 0.6325 1.0000\n C C11 1.0000 0.3970 0.3970 0.8089 1.0000\n C C12 1.0000 0.3382 0.3382 0.9854 1.0000\n C C13 1.0000 0.2598 0.2598 0.2205 1.0000\n C C14 1.0000 0.2206 0.2206 0.3382 1.0000\n C C15 1.0000 0.1422 0.1422 0.5735 1.0000\n C C16 1.0000 0.1029 0.1029 0.6912 1.0000\n C C17 1.0000 0.0245 0.0245 0.9264 1.0000\n Si Si18 1.0000 0.8017 0.8017 0.5948 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 65 and 49 that are 0.4500 Å from 65 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3V2(SeO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3V2(SeO4)4\n_chemical_formula_sum 'Ba12 V8 Se16 O64'\n_cell_volume 1684.4187\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6754 0.6668 0.5838 1\n Ba Ba1 1 0.8246 0.6668 0.0838 1\n Ba Ba2 1 0.3246 0.3332 0.4162 1\n Ba Ba3 1 0.1754 0.3332 0.9162 1\n Ba Ba4 1 0.6924 0.1150 0.1450 1\n Ba Ba5 1 0.8076 0.1150 0.6450 1\n Ba Ba6 1 0.3076 0.8850 0.8550 1\n Ba Ba7 1 0.1924 0.8850 0.3550 1\n Ba Ba8 1 0.9101 0.0089 0.3928 1\n Ba Ba9 1 0.5899 0.0089 0.8928 1\n Ba Ba10 1 0.0899 0.9911 0.6072 1\n Ba Ba11 1 0.4101 0.9911 0.1072 1\n V V12 1 0.7910 0.6189 0.3827 1\n V V13 1 0.7090 0.6189 0.8827 1\n V V14 1 0.2090 0.3811 0.6173 1\n V V15 1 0.2910 0.3811 0.1173 1\n V V16 1 0.5077 0.0378 0.3445 1\n V V17 1 0.9923 0.0378 0.8445 1\n V V18 1 0.4923 0.9622 0.6555 1\n V V19 1 0.0077 0.9622 0.1555 1\n Se Se20 1 0.6201 0.6697 0.2205 1\n Se Se21 1 0.8799 0.6697 0.7205 1\n Se Se22 1 0.3799 0.3303 0.7795 1\n Se Se23 1 0.1201 0.3303 0.2795 1\n Se Se24 1 0.9546 0.4670 0.3911 1\n Se Se25 1 0.5454 0.4670 0.8911 1\n Se Se26 1 0.0454 0.5330 0.6089 1\n Se Se27 1 0.4546 0.5330 0.1089 1\n Se Se28 1 0.4381 0.6799 0.4446 1\n Se Se29 1 0.0619 0.6799 0.9446 1\n Se Se30 1 0.5619 0.3201 0.5554 1\n Se Se31 1 0.9381 0.3201 0.0554 1\n Se Se32 1 0.6942 0.2008 0.3672 1\n Se Se33 1 0.8058 0.2008 0.8672 1\n Se Se34 1 0.3058 0.7992 0.6328 1\n Se Se35 1 0.1942 0.7992 0.1328 1\n O O36 1 0.7256 0.7227 0.2459 1\n O O37 1 0.7744 0.7227 0.7459 1\n O O38 1 0.2744 0.2773 0.7541 1\n O O39 1 0.2256 0.2773 0.2541 1\n O O40 1 0.5786 0.8830 0.1476 1\n O O41 1 0.9214 0.8830 0.6476 1\n O O42 1 0.4214 0.1170 0.8524 1\n O O43 1 0.0786 0.1170 0.3524 1\n O O44 1 0.6467 0.6522 0.1154 1\n O O45 1 0.8533 0.6522 0.6154 1\n O O46 1 0.3533 0.3478 0.8846 1\n O O47 1 0.1467 0.3478 0.3846 1\n O O48 1 0.8956 0.5033 0.4797 1\n O O49 1 0.6044 0.5033 0.9797 1\n O O50 1 0.1044 0.4967 0.5203 1\n O O51 1 0.3956 0.4967 0.0203 1\n O O52 1 0.8620 0.5413 0.3035 1\n O O53 1 0.6380 0.5413 0.8035 1\n O O54 1 0.1380 0.4587 0.6965 1\n O O55 1 0.3620 0.4587 0.1965 1\n O O56 1 0.9475 0.2392 0.4640 1\n O O57 1 0.5525 0.2392 0.9640 1\n O O58 1 0.0525 0.7608 0.5360 1\n O O59 1 0.4475 0.7608 0.0360 1\n O O60 1 0.7898 0.8080 0.3784 1\n O O61 1 0.7102 0.8080 0.8784 1\n O O62 1 0.2102 0.1920 0.6216 1\n O O63 1 0.2898 0.1920 0.1216 1\n O O64 1 0.7240 0.4657 0.4854 1\n O O65 1 0.7760 0.4657 0.9854 1\n O O66 1 0.2760 0.5343 0.5146 1\n O O67 1 0.2240 0.5343 0.0146 1\n O O68 1 0.3959 0.9029 0.3721 1\n O O69 1 0.1041 0.9029 0.8721 1\n O O70 1 0.6041 0.0971 0.6279 1\n O O71 1 0.8959 0.0971 0.1279 1\n O O72 1 0.5417 0.7708 0.4256 1\n O O73 1 0.9583 0.7708 0.9256 1\n O O74 1 0.4583 0.2292 0.5744 1\n O O75 1 0.0417 0.2292 0.0744 1\n O O76 1 0.4316 0.6372 0.3471 1\n O O77 1 0.0684 0.6372 0.8471 1\n O O78 1 0.5684 0.3628 0.6529 1\n O O79 1 0.9316 0.3628 0.1529 1\n O O80 1 0.6302 0.0363 0.3678 1\n O O81 1 0.8698 0.0363 0.8678 1\n O O82 1 0.3698 0.9637 0.6322 1\n O O83 1 0.1302 0.9637 0.1322 1\n O O84 1 0.7549 0.0545 0.4844 1\n O O85 1 0.7451 0.0545 0.9844 1\n O O86 1 0.2451 0.9455 0.5156 1\n O O87 1 0.2549 0.9455 0.0156 1\n O O88 1 0.7602 0.2588 0.2579 1\n O O89 1 0.7398 0.2588 0.7579 1\n O O90 1 0.2398 0.7412 0.7421 1\n O O91 1 0.2602 0.7412 0.2421 1\n O O92 1 0.5073 0.1540 0.2022 1\n O O93 1 0.9927 0.1540 0.7022 1\n O O94 1 0.4927 0.8460 0.7978 1\n O O95 1 0.0073 0.8460 0.2978 1\n O O96 1 0.4741 0.1717 0.3797 1\n O O97 1 0.0259 0.1717 0.8797 1\n O O98 1 0.5259 0.8283 0.6203 1\n O O99 1 0.9741 0.8283 0.1203 1\n", + "output": "data_image0\n_chemical_formula_structural Ba12V8Se16O65\n_chemical_formula_sum \"Ba12 V8 Se16 O65\"\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6754 0.6668 0.5838 1.0000\n Ba Ba2 1.0000 0.8246 0.6668 0.0838 1.0000\n Ba Ba3 1.0000 0.3246 0.3332 0.4162 1.0000\n Ba Ba4 1.0000 0.1754 0.3332 0.9162 1.0000\n Ba Ba5 1.0000 0.6924 0.1150 0.1450 1.0000\n Ba Ba6 1.0000 0.8076 0.1150 0.6450 1.0000\n Ba Ba7 1.0000 0.3076 0.8850 0.8550 1.0000\n Ba Ba8 1.0000 0.1924 0.8850 0.3550 1.0000\n Ba Ba9 1.0000 0.9101 0.0089 0.3928 1.0000\n Ba Ba10 1.0000 0.5899 0.0089 0.8928 1.0000\n Ba Ba11 1.0000 0.0899 0.9911 0.6072 1.0000\n Ba Ba12 1.0000 0.4101 0.9911 0.1072 1.0000\n V V1 1.0000 0.7910 0.6189 0.3827 1.0000\n V V2 1.0000 0.7090 0.6189 0.8827 1.0000\n V V3 1.0000 0.2090 0.3811 0.6173 1.0000\n V V4 1.0000 0.2910 0.3811 0.1173 1.0000\n V V5 1.0000 0.5077 0.0378 0.3445 1.0000\n V V6 1.0000 0.9923 0.0378 0.8445 1.0000\n V V7 1.0000 0.4923 0.9622 0.6555 1.0000\n V V8 1.0000 0.0077 0.9622 0.1555 1.0000\n Se Se1 1.0000 0.6201 0.6697 0.2205 1.0000\n Se Se2 1.0000 0.8799 0.6697 0.7205 1.0000\n Se Se3 1.0000 0.3799 0.3303 0.7795 1.0000\n Se Se4 1.0000 0.1201 0.3303 0.2795 1.0000\n Se Se5 1.0000 0.9546 0.4670 0.3911 1.0000\n Se Se6 1.0000 0.5454 0.4670 0.8911 1.0000\n Se Se7 1.0000 0.0454 0.5330 0.6089 1.0000\n Se Se8 1.0000 0.4546 0.5330 0.1089 1.0000\n Se Se9 1.0000 0.4381 0.6799 0.4446 1.0000\n Se Se10 1.0000 0.0619 0.6799 0.9446 1.0000\n Se Se11 1.0000 0.5619 0.3201 0.5554 1.0000\n Se Se12 1.0000 0.9381 0.3201 0.0554 1.0000\n Se Se13 1.0000 0.6942 0.2008 0.3672 1.0000\n Se Se14 1.0000 0.8058 0.2008 0.8672 1.0000\n Se Se15 1.0000 0.3058 0.7992 0.6328 1.0000\n Se Se16 1.0000 0.1942 0.7992 0.1328 1.0000\n O O1 1.0000 0.7256 0.7227 0.2459 1.0000\n O O2 1.0000 0.7744 0.7227 0.7459 1.0000\n O O3 1.0000 0.2744 0.2773 0.7541 1.0000\n O O4 1.0000 0.2256 0.2773 0.2541 1.0000\n O O5 1.0000 0.5786 0.8830 0.1476 1.0000\n O O6 1.0000 0.9214 0.8830 0.6476 1.0000\n O O7 1.0000 0.4214 0.1170 0.8524 1.0000\n O O8 1.0000 0.0786 0.1170 0.3524 1.0000\n O O9 1.0000 0.6467 0.6522 0.1154 1.0000\n O O10 1.0000 0.8533 0.6522 0.6154 1.0000\n O O11 1.0000 0.3533 0.3478 0.8846 1.0000\n O O12 1.0000 0.1467 0.3478 0.3846 1.0000\n O O13 1.0000 0.8956 0.5033 0.4797 1.0000\n O O14 1.0000 0.6044 0.5033 0.9797 1.0000\n O O15 1.0000 0.1044 0.4967 0.5203 1.0000\n O O16 1.0000 0.3956 0.4967 0.0203 1.0000\n O O17 1.0000 0.8620 0.5413 0.3035 1.0000\n O O18 1.0000 0.6380 0.5413 0.8035 1.0000\n O O19 1.0000 0.1380 0.4587 0.6965 1.0000\n O O20 1.0000 0.3620 0.4587 0.1965 1.0000\n O O21 1.0000 0.9475 0.2392 0.4640 1.0000\n O O22 1.0000 0.5525 0.2392 0.9640 1.0000\n O O23 1.0000 0.0525 0.7608 0.5360 1.0000\n O O24 1.0000 0.4475 0.7608 0.0360 1.0000\n O O25 1.0000 0.7898 0.8080 0.3784 1.0000\n O O26 1.0000 0.7102 0.8080 0.8784 1.0000\n O O27 1.0000 0.2102 0.1920 0.6216 1.0000\n O O28 1.0000 0.2898 0.1920 0.1216 1.0000\n O O29 1.0000 0.7240 0.4657 0.4854 1.0000\n O O30 1.0000 0.7760 0.4657 0.9854 1.0000\n O O31 1.0000 0.2760 0.5343 0.5146 1.0000\n O O32 1.0000 0.2240 0.5343 0.0146 1.0000\n O O33 1.0000 0.3959 0.9029 0.3721 1.0000\n O O34 1.0000 0.1041 0.9029 0.8721 1.0000\n O O35 1.0000 0.6041 0.0971 0.6279 1.0000\n O O36 1.0000 0.8959 0.0971 0.1279 1.0000\n O O37 1.0000 0.5417 0.7708 0.4256 1.0000\n O O38 1.0000 0.9583 0.7708 0.9256 1.0000\n O O39 1.0000 0.4583 0.2292 0.5744 1.0000\n O O40 1.0000 0.0417 0.2292 0.0744 1.0000\n O O41 1.0000 0.4316 0.6372 0.3471 1.0000\n O O42 1.0000 0.0684 0.6372 0.8471 1.0000\n O O43 1.0000 0.5684 0.3628 0.6529 1.0000\n O O44 1.0000 0.9316 0.3628 0.1529 1.0000\n O O45 1.0000 0.6302 0.0363 0.3678 1.0000\n O O46 1.0000 0.8698 0.0363 0.8678 1.0000\n O O47 1.0000 0.3698 0.9637 0.6322 1.0000\n O O48 1.0000 0.1302 0.9637 0.1322 1.0000\n O O49 1.0000 0.7549 0.0545 0.4844 1.0000\n O O50 1.0000 0.7451 0.0545 0.9844 1.0000\n O O51 1.0000 0.2451 0.9455 0.5156 1.0000\n O O52 1.0000 0.2549 0.9455 0.0156 1.0000\n O O53 1.0000 0.7602 0.2588 0.2579 1.0000\n O O54 1.0000 0.7398 0.2588 0.7579 1.0000\n O O55 1.0000 0.2398 0.7412 0.7421 1.0000\n O O56 1.0000 0.2602 0.7412 0.2421 1.0000\n O O57 1.0000 0.5073 0.1540 0.2022 1.0000\n O O58 1.0000 0.9927 0.1540 0.7022 1.0000\n O O59 1.0000 0.4927 0.8460 0.7978 1.0000\n O O60 1.0000 0.0073 0.8460 0.2978 1.0000\n O O61 1.0000 0.4741 0.1717 0.3797 1.0000\n O O62 1.0000 0.0259 0.1717 0.8797 1.0000\n O O63 1.0000 0.5259 0.8283 0.6203 1.0000\n O O64 1.0000 0.9741 0.8283 0.1203 1.0000\n O O65 1.0000 0.7472 0.4720 0.9844 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 12 and 27 that are 3.0300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi2Pd(SeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pd(SeO3)4\n_chemical_formula_sum 'Bi4 Pd2 Se8 O24'\n_cell_volume 620.2732\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.6225 0.7560 0.0931 1\n Bi Bi1 1 0.1225 0.7440 0.9069 1\n Bi Bi2 1 0.3775 0.2440 0.9069 1\n Bi Bi3 1 0.8775 0.2560 0.0931 1\n Pd Pd4 1 0.5000 0.5000 0.5000 1\n Pd Pd5 1 0.0000 0.0000 0.5000 1\n Se Se6 1 0.6732 0.6377 0.8139 1\n Se Se7 1 0.1732 0.8623 0.1861 1\n Se Se8 1 0.3268 0.3623 0.1861 1\n Se Se9 1 0.8268 0.1377 0.8139 1\n Se Se10 1 0.3324 0.1119 0.6348 1\n Se Se11 1 0.8324 0.3881 0.3652 1\n Se Se12 1 0.6676 0.8881 0.3652 1\n Se Se13 1 0.1676 0.6119 0.6348 1\n O O14 1 0.4033 0.3057 0.6570 1\n O O15 1 0.9033 0.1943 0.3430 1\n O O16 1 0.5967 0.6943 0.3430 1\n O O17 1 0.0967 0.8057 0.6570 1\n O O18 1 0.6177 0.4305 0.8229 1\n O O19 1 0.1177 0.0695 0.1771 1\n O O20 1 0.3823 0.5695 0.1771 1\n O O21 1 0.8823 0.9305 0.8229 1\n O O22 1 0.8550 0.5813 0.9279 1\n O O23 1 0.3550 0.9187 0.0721 1\n O O24 1 0.1450 0.4187 0.0721 1\n O O25 1 0.6450 0.0813 0.9279 1\n O O26 1 0.1211 0.1817 0.5617 1\n O O27 1 0.6211 0.3183 0.4383 1\n O O28 1 0.8789 0.8183 0.4383 1\n O O29 1 0.3789 0.6817 0.5617 1\n O O30 1 0.5114 0.6960 0.9067 1\n O O31 1 0.0114 0.8040 0.0933 1\n O O32 1 0.4886 0.3040 0.0933 1\n O O33 1 0.9886 0.1960 0.9067 1\n O O34 1 0.2846 0.0185 0.7974 1\n O O35 1 0.7846 0.4815 0.2026 1\n O O36 1 0.7154 0.9815 0.2026 1\n O O37 1 0.2154 0.5185 0.7974 1\n", + "output": "data_image0\n_chemical_formula_structural Bi4Pd2Se8O24Xe\n_chemical_formula_sum \"Bi4 Pd2 Se8 O24 Xe1\"\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.6225 0.7560 0.0931 1.0000\n Bi Bi2 1.0000 0.1225 0.7440 0.9069 1.0000\n Bi Bi3 1.0000 0.3775 0.2440 0.9069 1.0000\n Bi Bi4 1.0000 0.8775 0.2560 0.0931 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.6732 0.6377 0.8139 1.0000\n Se Se2 1.0000 0.1732 0.8623 0.1861 1.0000\n Se Se3 1.0000 0.3268 0.3623 0.1861 1.0000\n Se Se4 1.0000 0.8268 0.1377 0.8139 1.0000\n Se Se5 1.0000 0.3324 0.1119 0.6348 1.0000\n Se Se6 1.0000 0.8324 0.3881 0.3652 1.0000\n Se Se7 1.0000 0.6676 0.8881 0.3652 1.0000\n Se Se8 1.0000 0.1676 0.6119 0.6348 1.0000\n O O1 1.0000 0.4033 0.3057 0.6570 1.0000\n O O2 1.0000 0.9033 0.1943 0.3430 1.0000\n O O3 1.0000 0.5967 0.6943 0.3430 1.0000\n O O4 1.0000 0.0967 0.8057 0.6570 1.0000\n O O5 1.0000 0.6177 0.4305 0.8229 1.0000\n O O6 1.0000 0.1177 0.0695 0.1771 1.0000\n O O7 1.0000 0.3823 0.5695 0.1771 1.0000\n O O8 1.0000 0.8823 0.9305 0.8229 1.0000\n O O9 1.0000 0.8550 0.5813 0.9279 1.0000\n O O10 1.0000 0.3550 0.9187 0.0721 1.0000\n O O11 1.0000 0.1450 0.4187 0.0721 1.0000\n O O12 1.0000 0.6450 0.0813 0.9279 1.0000\n O O13 1.0000 0.1211 0.1817 0.5617 1.0000\n O O14 1.0000 0.6211 0.3183 0.4383 1.0000\n O O15 1.0000 0.8789 0.8183 0.4383 1.0000\n O O16 1.0000 0.3789 0.6817 0.5617 1.0000\n O O17 1.0000 0.5114 0.6960 0.9067 1.0000\n O O18 1.0000 0.0114 0.8040 0.0933 1.0000\n O O19 1.0000 0.4886 0.3040 0.0933 1.0000\n O O20 1.0000 0.9886 0.1960 0.9067 1.0000\n O O21 1.0000 0.2846 0.0185 0.7974 1.0000\n O O22 1.0000 0.7846 0.4815 0.2026 1.0000\n O O23 1.0000 0.7154 0.9815 0.2026 1.0000\n O O24 1.0000 0.2154 0.5185 0.7974 1.0000\n Xe Xe1 1.0000 0.6364 0.5054 0.4143 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 33 and 11 that are 1.4500 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Li7CuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7CuSi2\n_chemical_formula_sum 'Li28 Cu4 Si8'\n_cell_volume 595.4495\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0303 0.2500 0.8180 1\n Li Li1 1 0.5303 0.2500 0.6820 1\n Li Li2 1 0.9697 0.7500 0.1820 1\n Li Li3 1 0.4697 0.7500 0.3180 1\n Li Li4 1 0.0535 0.2500 0.9669 1\n Li Li5 1 0.5535 0.2500 0.5331 1\n Li Li6 1 0.9465 0.7500 0.0331 1\n Li Li7 1 0.4465 0.7500 0.4669 1\n Li Li8 1 0.3092 0.2500 0.2568 1\n Li Li9 1 0.8092 0.2500 0.2432 1\n Li Li10 1 0.6908 0.7500 0.7432 1\n Li Li11 1 0.1908 0.7500 0.7568 1\n Li Li12 1 0.3552 0.2500 0.8106 1\n Li Li13 1 0.8552 0.2500 0.6894 1\n Li Li14 1 0.6448 0.7500 0.1894 1\n Li Li15 1 0.1448 0.7500 0.3106 1\n Li Li16 1 0.3894 0.2500 0.9568 1\n Li Li17 1 0.8894 0.2500 0.5432 1\n Li Li18 1 0.6106 0.7500 0.0432 1\n Li Li19 1 0.1106 0.7500 0.4568 1\n Li Li20 1 0.4762 0.2500 0.1213 1\n Li Li21 1 0.9762 0.2500 0.3787 1\n Li Li22 1 0.5238 0.7500 0.8787 1\n Li Li23 1 0.0238 0.7500 0.6213 1\n Li Li24 1 0.6380 0.2500 0.3796 1\n Li Li25 1 0.1380 0.2500 0.1204 1\n Li Li26 1 0.3620 0.7500 0.6204 1\n Li Li27 1 0.8620 0.7500 0.8796 1\n Cu Cu28 1 0.2251 0.2500 0.5377 1\n Cu Cu29 1 0.7251 0.2500 0.9623 1\n Cu Cu30 1 0.7749 0.7500 0.4623 1\n Cu Cu31 1 0.2749 0.7500 0.0377 1\n Si Si32 1 0.1879 0.2500 0.6712 1\n Si Si33 1 0.6879 0.2500 0.8288 1\n Si Si34 1 0.8121 0.7500 0.3288 1\n Si Si35 1 0.3121 0.7500 0.1712 1\n Si Si36 1 0.3029 0.2500 0.4069 1\n Si Si37 1 0.8029 0.2500 0.0931 1\n Si Si38 1 0.6971 0.7500 0.5931 1\n Si Si39 1 0.1971 0.7500 0.9069 1\n", + "output": "data_image0\n_chemical_formula_structural Li28Cu4Si8Pt\n_chemical_formula_sum \"Li28 Cu4 Si8 Pt1\"\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0303 0.2500 0.8180 1.0000\n Li Li2 1.0000 0.5303 0.2500 0.6820 1.0000\n Li Li3 1.0000 0.9697 0.7500 0.1820 1.0000\n Li Li4 1.0000 0.4697 0.7500 0.3180 1.0000\n Li Li5 1.0000 0.0535 0.2500 0.9669 1.0000\n Li Li6 1.0000 0.5535 0.2500 0.5331 1.0000\n Li Li7 1.0000 0.9465 0.7500 0.0331 1.0000\n Li Li8 1.0000 0.4465 0.7500 0.4669 1.0000\n Li Li9 1.0000 0.3092 0.2500 0.2568 1.0000\n Li Li10 1.0000 0.8092 0.2500 0.2432 1.0000\n Li Li11 1.0000 0.6908 0.7500 0.7432 1.0000\n Li Li12 1.0000 0.1908 0.7500 0.7568 1.0000\n Li Li13 1.0000 0.3552 0.2500 0.8106 1.0000\n Li Li14 1.0000 0.8552 0.2500 0.6894 1.0000\n Li Li15 1.0000 0.6448 0.7500 0.1894 1.0000\n Li Li16 1.0000 0.1448 0.7500 0.3106 1.0000\n Li Li17 1.0000 0.3894 0.2500 0.9568 1.0000\n Li Li18 1.0000 0.8894 0.2500 0.5432 1.0000\n Li Li19 1.0000 0.6106 0.7500 0.0432 1.0000\n Li Li20 1.0000 0.1106 0.7500 0.4568 1.0000\n Li Li21 1.0000 0.4762 0.2500 0.1213 1.0000\n Li Li22 1.0000 0.9762 0.2500 0.3787 1.0000\n Li Li23 1.0000 0.5238 0.7500 0.8787 1.0000\n Li Li24 1.0000 0.0238 0.7500 0.6213 1.0000\n Li Li25 1.0000 0.6380 0.2500 0.3796 1.0000\n Li Li26 1.0000 0.1380 0.2500 0.1204 1.0000\n Li Li27 1.0000 0.3620 0.7500 0.6204 1.0000\n Li Li28 1.0000 0.8620 0.7500 0.8796 1.0000\n Cu Cu1 1.0000 0.2251 0.2500 0.5377 1.0000\n Cu Cu2 1.0000 0.7251 0.2500 0.9623 1.0000\n Cu Cu3 1.0000 0.7749 0.7500 0.4623 1.0000\n Cu Cu4 1.0000 0.2749 0.7500 0.0377 1.0000\n Si Si1 1.0000 0.1879 0.2500 0.6712 1.0000\n Si Si2 1.0000 0.6879 0.2500 0.8288 1.0000\n Si Si3 1.0000 0.8121 0.7500 0.3288 1.0000\n Si Si4 1.0000 0.3121 0.7500 0.1712 1.0000\n Si Si5 1.0000 0.3029 0.2500 0.4069 1.0000\n Si Si6 1.0000 0.8029 0.2500 0.0931 1.0000\n Si Si7 1.0000 0.6971 0.7500 0.5931 1.0000\n Si Si8 1.0000 0.1971 0.7500 0.9069 1.0000\n Pt Pt1 1.0000 0.5329 0.4059 0.8064 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 11 and 13 that are 3.6200 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_La2Fe(SeO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Fe(SeO)2\n_chemical_formula_sum 'La16 Fe8 Se16 O16'\n_cell_volume 1177.3503\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0014 0.9770 0.0900 1\n La La1 1 0.5014 0.0230 0.9100 1\n La La2 1 0.5014 0.4770 0.4100 1\n La La3 1 0.0014 0.5230 0.5900 1\n La La4 1 0.5086 0.4822 0.0903 1\n La La5 1 0.0086 0.5178 0.9097 1\n La La6 1 0.0086 0.9822 0.4097 1\n La La7 1 0.5086 0.0178 0.5903 1\n La La8 1 0.0072 0.6775 0.0842 1\n La La9 1 0.5072 0.3225 0.9158 1\n La La10 1 0.5072 0.1775 0.4158 1\n La La11 1 0.0072 0.8225 0.5842 1\n La La12 1 0.4997 0.1719 0.0882 1\n La La13 1 0.9997 0.8280 0.9118 1\n La La14 1 0.9997 0.6720 0.4118 1\n La La15 1 0.4997 0.3281 0.5882 1\n Fe Fe16 1 0.0016 0.3844 0.7518 1\n Fe Fe17 1 0.5016 0.6156 0.2482 1\n Fe Fe18 1 0.5016 0.8844 0.7482 1\n Fe Fe19 1 0.0016 0.1156 0.2518 1\n Fe Fe20 1 0.0023 0.3381 0.2233 1\n Fe Fe21 1 0.5023 0.6620 0.7767 1\n Fe Fe22 1 0.5023 0.8380 0.2767 1\n Fe Fe23 1 0.0023 0.1620 0.7233 1\n Se Se24 1 0.0175 0.0117 0.7492 1\n Se Se25 1 0.5175 0.9883 0.2508 1\n Se Se26 1 0.5175 0.5117 0.7508 1\n Se Se27 1 0.0175 0.4883 0.2492 1\n Se Se28 1 0.0054 0.3304 0.0748 1\n Se Se29 1 0.5054 0.6696 0.9252 1\n Se Se30 1 0.5054 0.8304 0.4252 1\n Se Se31 1 0.0054 0.1696 0.5748 1\n Se Se32 1 0.5066 0.8274 0.0609 1\n Se Se33 1 0.0066 0.1726 0.9391 1\n Se Se34 1 0.0066 0.3274 0.4391 1\n Se Se35 1 0.5066 0.6726 0.5609 1\n Se Se36 1 0.0045 0.7543 0.7478 1\n Se Se37 1 0.5045 0.2457 0.2522 1\n Se Se38 1 0.5045 0.2543 0.7522 1\n Se Se39 1 0.0045 0.7457 0.2478 1\n O O40 1 0.0003 0.1173 0.1403 1\n O O41 1 0.5003 0.8827 0.8597 1\n O O42 1 0.5003 0.6173 0.3597 1\n O O43 1 0.0003 0.3827 0.6403 1\n O O44 1 0.5070 0.6221 0.1362 1\n O O45 1 0.0070 0.3779 0.8638 1\n O O46 1 0.0070 0.1221 0.3638 1\n O O47 1 0.5070 0.8779 0.6362 1\n O O48 1 0.0011 0.5380 0.4534 1\n O O49 1 0.5011 0.4620 0.5466 1\n O O50 1 0.5011 0.0380 0.0466 1\n O O51 1 0.0011 0.9620 0.9534 1\n O O52 1 0.5087 0.0420 0.4560 1\n O O53 1 0.0087 0.9580 0.5440 1\n O O54 1 0.0087 0.5420 0.0440 1\n O O55 1 0.5087 0.4580 0.9560 1\n", + "output": "data_image0\n_chemical_formula_structural La16Fe8Se16O16V\n_chemical_formula_sum \"La16 Fe8 Se16 O16 V1\"\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0014 0.9770 0.0900 1.0000\n La La2 1.0000 0.5014 0.0230 0.9100 1.0000\n La La3 1.0000 0.5014 0.4770 0.4100 1.0000\n La La4 1.0000 0.0014 0.5230 0.5900 1.0000\n La La5 1.0000 0.5086 0.4822 0.0903 1.0000\n La La6 1.0000 0.0086 0.5178 0.9097 1.0000\n La La7 1.0000 0.0086 0.9822 0.4097 1.0000\n La La8 1.0000 0.5086 0.0178 0.5903 1.0000\n La La9 1.0000 0.0072 0.6775 0.0842 1.0000\n La La10 1.0000 0.5072 0.3225 0.9158 1.0000\n La La11 1.0000 0.5072 0.1775 0.4158 1.0000\n La La12 1.0000 0.0072 0.8225 0.5842 1.0000\n La La13 1.0000 0.4997 0.1719 0.0882 1.0000\n La La14 1.0000 0.9997 0.8280 0.9118 1.0000\n La La15 1.0000 0.9997 0.6720 0.4118 1.0000\n La La16 1.0000 0.4997 0.3281 0.5882 1.0000\n Fe Fe1 1.0000 0.0016 0.3844 0.7518 1.0000\n Fe Fe2 1.0000 0.5016 0.6156 0.2482 1.0000\n Fe Fe3 1.0000 0.5016 0.8844 0.7482 1.0000\n Fe Fe4 1.0000 0.0016 0.1156 0.2518 1.0000\n Fe Fe5 1.0000 0.0023 0.3381 0.2233 1.0000\n Fe Fe6 1.0000 0.5023 0.6620 0.7767 1.0000\n Fe Fe7 1.0000 0.5023 0.8380 0.2767 1.0000\n Fe Fe8 1.0000 0.0023 0.1620 0.7233 1.0000\n Se Se1 1.0000 0.0175 0.0117 0.7492 1.0000\n Se Se2 1.0000 0.5175 0.9883 0.2508 1.0000\n Se Se3 1.0000 0.5175 0.5117 0.7508 1.0000\n Se Se4 1.0000 0.0175 0.4883 0.2492 1.0000\n Se Se5 1.0000 0.0054 0.3304 0.0748 1.0000\n Se Se6 1.0000 0.5054 0.6696 0.9252 1.0000\n Se Se7 1.0000 0.5054 0.8304 0.4252 1.0000\n Se Se8 1.0000 0.0054 0.1696 0.5748 1.0000\n Se Se9 1.0000 0.5066 0.8274 0.0609 1.0000\n Se Se10 1.0000 0.0066 0.1726 0.9391 1.0000\n Se Se11 1.0000 0.0066 0.3274 0.4391 1.0000\n Se Se12 1.0000 0.5066 0.6726 0.5609 1.0000\n Se Se13 1.0000 0.0045 0.7543 0.7478 1.0000\n Se Se14 1.0000 0.5045 0.2457 0.2522 1.0000\n Se Se15 1.0000 0.5045 0.2543 0.7522 1.0000\n Se Se16 1.0000 0.0045 0.7457 0.2478 1.0000\n O O1 1.0000 0.0003 0.1173 0.1403 1.0000\n O O2 1.0000 0.5003 0.8827 0.8597 1.0000\n O O3 1.0000 0.5003 0.6173 0.3597 1.0000\n O O4 1.0000 0.0003 0.3827 0.6403 1.0000\n O O5 1.0000 0.5070 0.6221 0.1362 1.0000\n O O6 1.0000 0.0070 0.3779 0.8638 1.0000\n O O7 1.0000 0.0070 0.1221 0.3638 1.0000\n O O8 1.0000 0.5070 0.8779 0.6362 1.0000\n O O9 1.0000 0.0011 0.5380 0.4534 1.0000\n O O10 1.0000 0.5011 0.4620 0.5466 1.0000\n O O11 1.0000 0.5011 0.0380 0.0466 1.0000\n O O12 1.0000 0.0011 0.9620 0.9534 1.0000\n O O13 1.0000 0.5087 0.0420 0.4560 1.0000\n O O14 1.0000 0.0087 0.9580 0.5440 1.0000\n O O15 1.0000 0.0087 0.5420 0.0440 1.0000\n O O16 1.0000 0.5087 0.4580 0.9560 1.0000\n V V1 1.0000 0.5186 0.8254 0.7530 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 13 and 2 that are 2.4500 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Er3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er3Ni19B10\n_chemical_formula_sum 'Er3 Ni19 B10'\n_cell_volume 326.6580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.0000 1\n Er Er1 1 0.6254 0.6254 0.6160 1\n Er Er2 1 0.3746 0.3746 0.3840 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6222 0.6222 0.1283 1\n Ni Ni5 1 0.3778 0.3778 0.8717 1\n Ni Ni6 1 0.1625 0.1625 0.2964 1\n Ni Ni7 1 0.8375 0.8375 0.7036 1\n Ni Ni8 1 0.1819 0.1819 0.7294 1\n Ni Ni9 1 0.8181 0.8181 0.2706 1\n Ni Ni10 1 0.4831 0.9551 0.3026 1\n Ni Ni11 1 0.9551 0.4831 0.3026 1\n Ni Ni12 1 0.5169 0.0449 0.6974 1\n Ni Ni13 1 0.0449 0.5169 0.6974 1\n Ni Ni14 1 0.1221 0.6234 0.0733 1\n Ni Ni15 1 0.6234 0.1221 0.0733 1\n Ni Ni16 1 0.8779 0.3766 0.9267 1\n Ni Ni17 1 0.3766 0.8779 0.9267 1\n Ni Ni18 1 0.7700 0.2896 0.3017 1\n Ni Ni19 1 0.2896 0.7700 0.3017 1\n Ni Ni20 1 0.2300 0.7104 0.6983 1\n Ni Ni21 1 0.7104 0.2300 0.6983 1\n B B22 1 0.3846 0.6154 0.0000 1\n B B23 1 0.6154 0.3846 0.0000 1\n B B24 1 0.6502 0.8576 0.9747 1\n B B25 1 0.8576 0.6502 0.9747 1\n B B26 1 0.3498 0.1424 0.0253 1\n B B27 1 0.1424 0.3498 0.0253 1\n B B28 1 0.9349 0.3009 0.5696 1\n B B29 1 0.3009 0.9349 0.5696 1\n B B30 1 0.0651 0.6991 0.4304 1\n B B31 1 0.6991 0.0651 0.4304 1\n", + "output": "data_image0\n_chemical_formula_structural Er3Ni19B10Mc\n_chemical_formula_sum \"Er3 Ni19 B10 Mc1\"\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.0000 0.0000 1.0000\n Er Er2 1.0000 0.6254 0.6254 0.6160 1.0000\n Er Er3 1.0000 0.3746 0.3746 0.3840 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6222 0.6222 0.1283 1.0000\n Ni Ni3 1.0000 0.3778 0.3778 0.8717 1.0000\n Ni Ni4 1.0000 0.1625 0.1625 0.2964 1.0000\n Ni Ni5 1.0000 0.8375 0.8375 0.7036 1.0000\n Ni Ni6 1.0000 0.1819 0.1819 0.7294 1.0000\n Ni Ni7 1.0000 0.8181 0.8181 0.2706 1.0000\n Ni Ni8 1.0000 0.4831 0.9551 0.3026 1.0000\n Ni Ni9 1.0000 0.9551 0.4831 0.3026 1.0000\n Ni Ni10 1.0000 0.5169 0.0449 0.6974 1.0000\n Ni Ni11 1.0000 0.0449 0.5169 0.6974 1.0000\n Ni Ni12 1.0000 0.1221 0.6234 0.0733 1.0000\n Ni Ni13 1.0000 0.6234 0.1221 0.0733 1.0000\n Ni Ni14 1.0000 0.8779 0.3766 0.9267 1.0000\n Ni Ni15 1.0000 0.3766 0.8779 0.9267 1.0000\n Ni Ni16 1.0000 0.7700 0.2896 0.3017 1.0000\n Ni Ni17 1.0000 0.2896 0.7700 0.3017 1.0000\n Ni Ni18 1.0000 0.2300 0.7104 0.6983 1.0000\n Ni Ni19 1.0000 0.7104 0.2300 0.6983 1.0000\n B B1 1.0000 0.3846 0.6154 0.0000 1.0000\n B B2 1.0000 0.6154 0.3846 0.0000 1.0000\n B B3 1.0000 0.6502 0.8576 0.9747 1.0000\n B B4 1.0000 0.8576 0.6502 0.9747 1.0000\n B B5 1.0000 0.3498 0.1424 0.0253 1.0000\n B B6 1.0000 0.1424 0.3498 0.0253 1.0000\n B B7 1.0000 0.9349 0.3009 0.5696 1.0000\n B B8 1.0000 0.3009 0.9349 0.5696 1.0000\n B B9 1.0000 0.0651 0.6991 0.4304 1.0000\n B B10 1.0000 0.6991 0.0651 0.4304 1.0000\n Mc Mc1 1.0000 0.3166 0.3996 0.4391 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 23 and 21 that are 1.9600 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_LaVI5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVI5O16\n_chemical_formula_sum 'La4 V4 I20 O64'\n_cell_volume 1474.4794\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2334 0.0079 0.2417 1\n La La1 1 0.2666 0.0079 0.7417 1\n La La2 1 0.7666 0.9921 0.7583 1\n La La3 1 0.7334 0.9921 0.2583 1\n V V4 1 0.9990 0.4991 0.2315 1\n V V5 1 0.5010 0.4991 0.7315 1\n V V6 1 0.0010 0.5009 0.7685 1\n V V7 1 0.4990 0.5009 0.2685 1\n I I8 1 0.1240 0.4612 0.4365 1\n I I9 1 0.3760 0.4612 0.9365 1\n I I10 1 0.8760 0.5388 0.5635 1\n I I11 1 0.6240 0.5388 0.0635 1\n I I12 1 0.3704 0.8753 0.0521 1\n I I13 1 0.1296 0.8753 0.5521 1\n I I14 1 0.6296 0.1247 0.9479 1\n I I15 1 0.8704 0.1247 0.4479 1\n I I16 1 0.1639 0.6543 0.0661 1\n I I17 1 0.3361 0.6543 0.5661 1\n I I18 1 0.8361 0.3457 0.9339 1\n I I19 1 0.6639 0.3457 0.4339 1\n I I20 1 0.8252 0.6874 0.1014 1\n I I21 1 0.6748 0.6874 0.6014 1\n I I22 1 0.1748 0.3126 0.8986 1\n I I23 1 0.3252 0.3126 0.3986 1\n I I24 1 0.0048 0.9783 0.2411 1\n I I25 1 0.4952 0.9783 0.7411 1\n I I26 1 0.9952 0.0217 0.7589 1\n I I27 1 0.5048 0.0217 0.2589 1\n O O28 1 0.0881 0.3504 0.3487 1\n O O29 1 0.4119 0.3504 0.8487 1\n O O30 1 0.9119 0.6496 0.6513 1\n O O31 1 0.5881 0.6496 0.1513 1\n O O32 1 0.1866 0.6503 0.3126 1\n O O33 1 0.3134 0.6503 0.8126 1\n O O34 1 0.8134 0.3497 0.6874 1\n O O35 1 0.6866 0.3497 0.1874 1\n O O36 1 0.1941 0.2518 0.5235 1\n O O37 1 0.3059 0.2518 0.0235 1\n O O38 1 0.8059 0.7482 0.4765 1\n O O39 1 0.6941 0.7482 0.9765 1\n O O40 1 0.4293 0.6398 0.1123 1\n O O41 1 0.0707 0.6398 0.6123 1\n O O42 1 0.5707 0.3602 0.8877 1\n O O43 1 0.9293 0.3602 0.3877 1\n O O44 1 0.3035 0.8005 0.9757 1\n O O45 1 0.1965 0.8005 0.4757 1\n O O46 1 0.6965 0.1995 0.0243 1\n O O47 1 0.8035 0.1995 0.5243 1\n O O48 1 0.3167 0.7835 0.1938 1\n O O49 1 0.1833 0.7835 0.6938 1\n O O50 1 0.6833 0.2165 0.8062 1\n O O51 1 0.8167 0.2165 0.3062 1\n O O52 1 0.0649 0.6840 0.0838 1\n O O53 1 0.4351 0.6840 0.5838 1\n O O54 1 0.9351 0.3160 0.9162 1\n O O55 1 0.5649 0.3160 0.4162 1\n O O56 1 0.1679 0.3949 0.0867 1\n O O57 1 0.3321 0.3949 0.5867 1\n O O58 1 0.8321 0.6051 0.9133 1\n O O59 1 0.6679 0.6051 0.4133 1\n O O60 1 0.1613 0.8260 0.8939 1\n O O61 1 0.3387 0.8260 0.3939 1\n O O62 1 0.8387 0.1740 0.1061 1\n O O63 1 0.6613 0.1740 0.6061 1\n O O64 1 0.7787 0.7397 0.2078 1\n O O65 1 0.7213 0.7397 0.7078 1\n O O66 1 0.2213 0.2603 0.7922 1\n O O67 1 0.2787 0.2603 0.2922 1\n O O68 1 0.9218 0.7188 0.1325 1\n O O69 1 0.5782 0.7188 0.6325 1\n O O70 1 0.0782 0.2812 0.8675 1\n O O71 1 0.4218 0.2812 0.3675 1\n O O72 1 0.8237 0.9506 0.9512 1\n O O73 1 0.6763 0.9506 0.4512 1\n O O74 1 0.1763 0.0494 0.0488 1\n O O75 1 0.3237 0.0494 0.5488 1\n O O76 1 0.9486 0.9018 0.3778 1\n O O77 1 0.5514 0.9018 0.8778 1\n O O78 1 0.0514 0.0982 0.6222 1\n O O79 1 0.4486 0.0982 0.1222 1\n O O80 1 0.0946 0.0050 0.2914 1\n O O81 1 0.4054 0.0050 0.7914 1\n O O82 1 0.9054 0.9950 0.7086 1\n O O83 1 0.5946 0.9950 0.2086 1\n O O84 1 0.0230 0.6905 0.2986 1\n O O85 1 0.4770 0.6905 0.7986 1\n O O86 1 0.9770 0.3095 0.7014 1\n O O87 1 0.5230 0.3095 0.2014 1\n O O88 1 0.9828 0.3174 0.1977 1\n O O89 1 0.5172 0.3174 0.6977 1\n O O90 1 0.0172 0.6826 0.8023 1\n O O91 1 0.4828 0.6826 0.3023 1\n", + "output": "data_image0\n_chemical_formula_structural La4V4I20O64Hs\n_chemical_formula_sum \"La4 V4 I20 O64 Hs1\"\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2334 0.0079 0.2417 1.0000\n La La2 1.0000 0.2666 0.0079 0.7417 1.0000\n La La3 1.0000 0.7666 0.9921 0.7583 1.0000\n La La4 1.0000 0.7334 0.9921 0.2583 1.0000\n V V1 1.0000 0.9990 0.4991 0.2315 1.0000\n V V2 1.0000 0.5010 0.4991 0.7315 1.0000\n V V3 1.0000 0.0010 0.5009 0.7685 1.0000\n V V4 1.0000 0.4990 0.5009 0.2685 1.0000\n I I1 1.0000 0.1240 0.4612 0.4365 1.0000\n I I2 1.0000 0.3760 0.4612 0.9365 1.0000\n I I3 1.0000 0.8760 0.5388 0.5635 1.0000\n I I4 1.0000 0.6240 0.5388 0.0635 1.0000\n I I5 1.0000 0.3704 0.8753 0.0521 1.0000\n I I6 1.0000 0.1296 0.8753 0.5521 1.0000\n I I7 1.0000 0.6296 0.1247 0.9479 1.0000\n I I8 1.0000 0.8704 0.1247 0.4479 1.0000\n I I9 1.0000 0.1639 0.6543 0.0661 1.0000\n I I10 1.0000 0.3361 0.6543 0.5661 1.0000\n I I11 1.0000 0.8361 0.3457 0.9339 1.0000\n I I12 1.0000 0.6639 0.3457 0.4339 1.0000\n I I13 1.0000 0.8252 0.6874 0.1014 1.0000\n I I14 1.0000 0.6748 0.6874 0.6014 1.0000\n I I15 1.0000 0.1748 0.3126 0.8986 1.0000\n I I16 1.0000 0.3252 0.3126 0.3986 1.0000\n I I17 1.0000 0.0048 0.9783 0.2411 1.0000\n I I18 1.0000 0.4952 0.9783 0.7411 1.0000\n I I19 1.0000 0.9952 0.0217 0.7589 1.0000\n I I20 1.0000 0.5048 0.0217 0.2589 1.0000\n O O1 1.0000 0.0881 0.3504 0.3487 1.0000\n O O2 1.0000 0.4119 0.3504 0.8487 1.0000\n O O3 1.0000 0.9119 0.6496 0.6513 1.0000\n O O4 1.0000 0.5881 0.6496 0.1513 1.0000\n O O5 1.0000 0.1866 0.6503 0.3126 1.0000\n O O6 1.0000 0.3134 0.6503 0.8126 1.0000\n O O7 1.0000 0.8134 0.3497 0.6874 1.0000\n O O8 1.0000 0.6866 0.3497 0.1874 1.0000\n O O9 1.0000 0.1941 0.2518 0.5235 1.0000\n O O10 1.0000 0.3059 0.2518 0.0235 1.0000\n O O11 1.0000 0.8059 0.7482 0.4765 1.0000\n O O12 1.0000 0.6941 0.7482 0.9765 1.0000\n O O13 1.0000 0.4293 0.6398 0.1123 1.0000\n O O14 1.0000 0.0707 0.6398 0.6123 1.0000\n O O15 1.0000 0.5707 0.3602 0.8877 1.0000\n O O16 1.0000 0.9293 0.3602 0.3877 1.0000\n O O17 1.0000 0.3035 0.8005 0.9757 1.0000\n O O18 1.0000 0.1965 0.8005 0.4757 1.0000\n O O19 1.0000 0.6965 0.1995 0.0243 1.0000\n O O20 1.0000 0.8035 0.1995 0.5243 1.0000\n O O21 1.0000 0.3167 0.7835 0.1938 1.0000\n O O22 1.0000 0.1833 0.7835 0.6938 1.0000\n O O23 1.0000 0.6833 0.2165 0.8062 1.0000\n O O24 1.0000 0.8167 0.2165 0.3062 1.0000\n O O25 1.0000 0.0649 0.6840 0.0838 1.0000\n O O26 1.0000 0.4351 0.6840 0.5838 1.0000\n O O27 1.0000 0.9351 0.3160 0.9162 1.0000\n O O28 1.0000 0.5649 0.3160 0.4162 1.0000\n O O29 1.0000 0.1679 0.3949 0.0867 1.0000\n O O30 1.0000 0.3321 0.3949 0.5867 1.0000\n O O31 1.0000 0.8321 0.6051 0.9133 1.0000\n O O32 1.0000 0.6679 0.6051 0.4133 1.0000\n O O33 1.0000 0.1613 0.8260 0.8939 1.0000\n O O34 1.0000 0.3387 0.8260 0.3939 1.0000\n O O35 1.0000 0.8387 0.1740 0.1061 1.0000\n O O36 1.0000 0.6613 0.1740 0.6061 1.0000\n O O37 1.0000 0.7787 0.7397 0.2078 1.0000\n O O38 1.0000 0.7213 0.7397 0.7078 1.0000\n O O39 1.0000 0.2213 0.2603 0.7922 1.0000\n O O40 1.0000 0.2787 0.2603 0.2922 1.0000\n O O41 1.0000 0.9218 0.7188 0.1325 1.0000\n O O42 1.0000 0.5782 0.7188 0.6325 1.0000\n O O43 1.0000 0.0782 0.2812 0.8675 1.0000\n O O44 1.0000 0.4218 0.2812 0.3675 1.0000\n O O45 1.0000 0.8237 0.9506 0.9512 1.0000\n O O46 1.0000 0.6763 0.9506 0.4512 1.0000\n O O47 1.0000 0.1763 0.0494 0.0488 1.0000\n O O48 1.0000 0.3237 0.0494 0.5488 1.0000\n O O49 1.0000 0.9486 0.9018 0.3778 1.0000\n O O50 1.0000 0.5514 0.9018 0.8778 1.0000\n O O51 1.0000 0.0514 0.0982 0.6222 1.0000\n O O52 1.0000 0.4486 0.0982 0.1222 1.0000\n O O53 1.0000 0.0946 0.0050 0.2914 1.0000\n O O54 1.0000 0.4054 0.0050 0.7914 1.0000\n O O55 1.0000 0.9054 0.9950 0.7086 1.0000\n O O56 1.0000 0.5946 0.9950 0.2086 1.0000\n O O57 1.0000 0.0230 0.6905 0.2986 1.0000\n O O58 1.0000 0.4770 0.6905 0.7986 1.0000\n O O59 1.0000 0.9770 0.3095 0.7014 1.0000\n O O60 1.0000 0.5230 0.3095 0.2014 1.0000\n O O61 1.0000 0.9828 0.3174 0.1977 1.0000\n O O62 1.0000 0.5172 0.3174 0.6977 1.0000\n O O63 1.0000 0.0172 0.6826 0.8023 1.0000\n O O64 1.0000 0.4828 0.6826 0.3023 1.0000\n Hs Hs1 1.0000 0.4106 0.4041 0.4481 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 8 and 28 that are 8.4900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_K2SnH2Cl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnH2Cl4O\n_chemical_formula_sum 'K8 Sn4 H8 Cl16 O4'\n_cell_volume 945.9226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6301 0.9824 0.8157 1\n K K1 1 0.8699 0.5176 0.3157 1\n K K2 1 0.3699 0.4824 0.1843 1\n K K3 1 0.1301 0.0176 0.6843 1\n K K4 1 0.3699 0.0176 0.1843 1\n K K5 1 0.1301 0.4824 0.6843 1\n K K6 1 0.6301 0.5176 0.8157 1\n K K7 1 0.8699 0.9824 0.3157 1\n Sn Sn8 1 0.0083 0.2500 0.0100 1\n Sn Sn9 1 0.4917 0.2500 0.5100 1\n Sn Sn10 1 0.9917 0.7500 0.9900 1\n Sn Sn11 1 0.5083 0.7500 0.4900 1\n H H12 1 0.5774 0.7500 0.0401 1\n H H13 1 0.9226 0.7500 0.5401 1\n H H14 1 0.4226 0.2500 0.9599 1\n H H15 1 0.0774 0.2500 0.4599 1\n H H16 1 0.4375 0.7500 0.9554 1\n H H17 1 0.0625 0.7500 0.4554 1\n H H18 1 0.5625 0.2500 0.0446 1\n H H19 1 0.9375 0.2500 0.5446 1\n Cl Cl20 1 0.8940 0.2500 0.8072 1\n Cl Cl21 1 0.6060 0.2500 0.3072 1\n Cl Cl22 1 0.1060 0.7500 0.1928 1\n Cl Cl23 1 0.3940 0.7500 0.6928 1\n Cl Cl24 1 0.7943 0.0533 0.0572 1\n Cl Cl25 1 0.7057 0.4467 0.5572 1\n Cl Cl26 1 0.2057 0.5533 0.9428 1\n Cl Cl27 1 0.2943 0.9467 0.4428 1\n Cl Cl28 1 0.2057 0.9467 0.9428 1\n Cl Cl29 1 0.2943 0.5533 0.4428 1\n Cl Cl30 1 0.7943 0.4467 0.0572 1\n Cl Cl31 1 0.7057 0.0533 0.5572 1\n Cl Cl32 1 0.8990 0.7500 0.7350 1\n Cl Cl33 1 0.6010 0.7500 0.2350 1\n Cl Cl34 1 0.1010 0.2500 0.2650 1\n Cl Cl35 1 0.3990 0.2500 0.7650 1\n O O36 1 0.5540 0.7500 0.9606 1\n O O37 1 0.9460 0.7500 0.4606 1\n O O38 1 0.4461 0.2500 0.0394 1\n O O39 1 0.0539 0.2500 0.5394 1\n", + "output": "data_image0\n_chemical_formula_structural K8Sn4H8Cl16O4Lu\n_chemical_formula_sum \"K8 Sn4 H8 Cl16 O4 Lu1\"\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6301 0.9824 0.8157 1.0000\n K K2 1.0000 0.8699 0.5176 0.3157 1.0000\n K K3 1.0000 0.3699 0.4824 0.1843 1.0000\n K K4 1.0000 0.1301 0.0176 0.6843 1.0000\n K K5 1.0000 0.3699 0.0176 0.1843 1.0000\n K K6 1.0000 0.1301 0.4824 0.6843 1.0000\n K K7 1.0000 0.6301 0.5176 0.8157 1.0000\n K K8 1.0000 0.8699 0.9824 0.3157 1.0000\n Sn Sn1 1.0000 0.0083 0.2500 0.0100 1.0000\n Sn Sn2 1.0000 0.4917 0.2500 0.5100 1.0000\n Sn Sn3 1.0000 0.9917 0.7500 0.9900 1.0000\n Sn Sn4 1.0000 0.5083 0.7500 0.4900 1.0000\n H H1 1.0000 0.5774 0.7500 0.0401 1.0000\n H H2 1.0000 0.9226 0.7500 0.5401 1.0000\n H H3 1.0000 0.4226 0.2500 0.9599 1.0000\n H H4 1.0000 0.0774 0.2500 0.4599 1.0000\n H H5 1.0000 0.4375 0.7500 0.9554 1.0000\n H H6 1.0000 0.0625 0.7500 0.4554 1.0000\n H H7 1.0000 0.5625 0.2500 0.0446 1.0000\n H H8 1.0000 0.9375 0.2500 0.5446 1.0000\n Cl Cl1 1.0000 0.8940 0.2500 0.8072 1.0000\n Cl Cl2 1.0000 0.6060 0.2500 0.3072 1.0000\n Cl Cl3 1.0000 0.1060 0.7500 0.1928 1.0000\n Cl Cl4 1.0000 0.3940 0.7500 0.6928 1.0000\n Cl Cl5 1.0000 0.7943 0.0533 0.0572 1.0000\n Cl Cl6 1.0000 0.7057 0.4467 0.5572 1.0000\n Cl Cl7 1.0000 0.2057 0.5533 0.9428 1.0000\n Cl Cl8 1.0000 0.2943 0.9467 0.4428 1.0000\n Cl Cl9 1.0000 0.2057 0.9467 0.9428 1.0000\n Cl Cl10 1.0000 0.2943 0.5533 0.4428 1.0000\n Cl Cl11 1.0000 0.7943 0.4467 0.0572 1.0000\n Cl Cl12 1.0000 0.7057 0.0533 0.5572 1.0000\n Cl Cl13 1.0000 0.8990 0.7500 0.7350 1.0000\n Cl Cl14 1.0000 0.6010 0.7500 0.2350 1.0000\n Cl Cl15 1.0000 0.1010 0.2500 0.2650 1.0000\n Cl Cl16 1.0000 0.3990 0.2500 0.7650 1.0000\n O O1 1.0000 0.5540 0.7500 0.9606 1.0000\n O O2 1.0000 0.9460 0.7500 0.4606 1.0000\n O O3 1.0000 0.4461 0.2500 0.0394 1.0000\n O O4 1.0000 0.0539 0.2500 0.5394 1.0000\n Lu Lu1 1.0000 0.1355 0.6990 0.6111 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 37 and 15 that are 1.6600 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_InAs2NO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAs2NO7\n_chemical_formula_sum 'In4 As8 N4 O28'\n_cell_volume 729.4790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.2319 0.2751 0.5642 1\n In In1 1 0.7681 0.7249 0.4358 1\n In In2 1 0.7494 0.2172 0.1143 1\n In In3 1 0.2506 0.7828 0.8857 1\n As As4 1 0.9282 0.3381 0.3436 1\n As As5 1 0.0718 0.6619 0.6564 1\n As As6 1 0.6532 0.1510 0.4309 1\n As As7 1 0.3468 0.8490 0.5691 1\n As As8 1 0.3745 0.3476 0.9322 1\n As As9 1 0.6255 0.6524 0.0678 1\n As As10 1 0.0577 0.2028 0.8724 1\n As As11 1 0.9423 0.7972 0.1276 1\n N N12 1 0.3316 0.5526 0.3184 1\n N N13 1 0.6684 0.4474 0.6816 1\n N N14 1 0.6272 0.0165 0.7875 1\n N N15 1 0.3728 0.9835 0.2125 1\n O O16 1 0.7747 0.5185 0.3391 1\n O O17 1 0.2253 0.4815 0.6609 1\n O O18 1 0.1134 0.3554 0.4001 1\n O O19 1 0.8866 0.6446 0.5999 1\n O O20 1 0.9651 0.2501 0.2038 1\n O O21 1 0.0349 0.7499 0.7962 1\n O O22 1 0.8493 0.2071 0.4498 1\n O O23 1 0.1507 0.7929 0.5502 1\n O O24 1 0.7004 0.9631 0.4935 1\n O O25 1 0.2996 0.0369 0.5065 1\n O O26 1 0.4967 0.2773 0.5221 1\n O O27 1 0.5033 0.7227 0.4779 1\n O O28 1 0.6089 0.1690 0.2800 1\n O O29 1 0.3911 0.8310 0.7200 1\n O O30 1 0.4072 0.5240 0.8925 1\n O O31 1 0.5928 0.4760 0.1075 1\n O O32 1 0.4885 0.2190 0.0349 1\n O O33 1 0.5115 0.7810 0.9651 1\n O O34 1 0.5175 0.1273 0.7639 1\n O O35 1 0.4825 0.8727 0.2361 1\n O O36 1 0.1532 0.3528 0.9307 1\n O O37 1 0.8468 0.6472 0.0693 1\n O O38 1 0.1780 0.0294 0.9342 1\n O O39 1 0.8220 0.9706 0.0658 1\n O O40 1 0.8479 0.2729 0.9326 1\n O O41 1 0.1521 0.7271 0.0674 1\n O O42 1 0.0707 0.2148 0.7174 1\n O O43 1 0.9293 0.7852 0.2826 1\n", + "output": "data_image0\n_chemical_formula_structural In4As8N4O28I\n_chemical_formula_sum \"In4 As8 N4 O28 I1\"\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.2319 0.2751 0.5642 1.0000\n In In2 1.0000 0.7681 0.7249 0.4358 1.0000\n In In3 1.0000 0.7494 0.2172 0.1143 1.0000\n In In4 1.0000 0.2506 0.7828 0.8857 1.0000\n As As1 1.0000 0.9282 0.3381 0.3436 1.0000\n As As2 1.0000 0.0718 0.6619 0.6564 1.0000\n As As3 1.0000 0.6532 0.1510 0.4309 1.0000\n As As4 1.0000 0.3468 0.8490 0.5691 1.0000\n As As5 1.0000 0.3745 0.3476 0.9322 1.0000\n As As6 1.0000 0.6255 0.6524 0.0678 1.0000\n As As7 1.0000 0.0577 0.2028 0.8724 1.0000\n As As8 1.0000 0.9423 0.7972 0.1276 1.0000\n N N1 1.0000 0.3316 0.5526 0.3184 1.0000\n N N2 1.0000 0.6684 0.4474 0.6816 1.0000\n N N3 1.0000 0.6272 0.0165 0.7875 1.0000\n N N4 1.0000 0.3728 0.9835 0.2125 1.0000\n O O1 1.0000 0.7747 0.5185 0.3391 1.0000\n O O2 1.0000 0.2253 0.4815 0.6609 1.0000\n O O3 1.0000 0.1134 0.3554 0.4001 1.0000\n O O4 1.0000 0.8866 0.6446 0.5999 1.0000\n O O5 1.0000 0.9651 0.2501 0.2038 1.0000\n O O6 1.0000 0.0349 0.7499 0.7962 1.0000\n O O7 1.0000 0.8493 0.2071 0.4498 1.0000\n O O8 1.0000 0.1507 0.7929 0.5502 1.0000\n O O9 1.0000 0.7004 0.9631 0.4935 1.0000\n O O10 1.0000 0.2996 0.0369 0.5065 1.0000\n O O11 1.0000 0.4967 0.2773 0.5221 1.0000\n O O12 1.0000 0.5033 0.7227 0.4779 1.0000\n O O13 1.0000 0.6089 0.1690 0.2800 1.0000\n O O14 1.0000 0.3911 0.8310 0.7200 1.0000\n O O15 1.0000 0.4072 0.5240 0.8925 1.0000\n O O16 1.0000 0.5928 0.4760 0.1075 1.0000\n O O17 1.0000 0.4885 0.2190 0.0349 1.0000\n O O18 1.0000 0.5115 0.7810 0.9651 1.0000\n O O19 1.0000 0.5175 0.1273 0.7639 1.0000\n O O20 1.0000 0.4825 0.8727 0.2361 1.0000\n O O21 1.0000 0.1532 0.3528 0.9307 1.0000\n O O22 1.0000 0.8468 0.6472 0.0693 1.0000\n O O23 1.0000 0.1780 0.0294 0.9342 1.0000\n O O24 1.0000 0.8220 0.9706 0.0658 1.0000\n O O25 1.0000 0.8479 0.2729 0.9326 1.0000\n O O26 1.0000 0.1521 0.7271 0.0674 1.0000\n O O27 1.0000 0.0707 0.2148 0.7174 1.0000\n O O28 1.0000 0.9293 0.7852 0.2826 1.0000\n I I1 1.0000 0.6648 0.7763 0.1243 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 23 and 17 that are 2.3800 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2YHC2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2YHC2O7\n_chemical_formula_sum 'Na8 Y4 H4 C8 O28'\n_cell_volume 626.3247\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4909 0.2872 0.3816 1\n Na Na1 1 0.7128 0.5091 0.1184 1\n Na Na2 1 0.5091 0.7128 0.6184 1\n Na Na3 1 0.2872 0.4909 0.8816 1\n Na Na4 1 0.1764 0.3553 0.6423 1\n Na Na5 1 0.6447 0.8236 0.8577 1\n Na Na6 1 0.8236 0.6447 0.3577 1\n Na Na7 1 0.3553 0.1764 0.1423 1\n Y Y8 1 0.7814 0.0976 0.6309 1\n Y Y9 1 0.9024 0.2186 0.8691 1\n Y Y10 1 0.2186 0.9024 0.3691 1\n Y Y11 1 0.0976 0.7814 0.1309 1\n H H12 1 0.9407 0.2609 0.6235 1\n H H13 1 0.7391 0.0593 0.8765 1\n H H14 1 0.0593 0.7391 0.3765 1\n H H15 1 0.2609 0.9407 0.1235 1\n C C16 1 0.2327 0.6382 0.6163 1\n C C17 1 0.3618 0.7673 0.8837 1\n C C18 1 0.7673 0.3618 0.3837 1\n C C19 1 0.6382 0.2327 0.1163 1\n C C20 1 0.2825 0.1338 0.4217 1\n C C21 1 0.8662 0.7175 0.0783 1\n C C22 1 0.7175 0.8662 0.5783 1\n C C23 1 0.1338 0.2825 0.9217 1\n O O24 1 0.1807 0.8058 0.5655 1\n O O25 1 0.1942 0.8193 0.9345 1\n O O26 1 0.8193 0.1942 0.4345 1\n O O27 1 0.8058 0.1807 0.0655 1\n O O28 1 0.6930 0.0947 0.2001 1\n O O29 1 0.9053 0.3070 0.2999 1\n O O30 1 0.3070 0.9053 0.7999 1\n O O31 1 0.0947 0.6930 0.7001 1\n O O32 1 0.0128 0.3836 0.8271 1\n O O33 1 0.6164 0.9872 0.6729 1\n O O34 1 0.9872 0.6164 0.1729 1\n O O35 1 0.3836 0.0128 0.3271 1\n O O36 1 0.4085 0.4313 0.5832 1\n O O37 1 0.5687 0.5915 0.9168 1\n O O38 1 0.5915 0.5687 0.4168 1\n O O39 1 0.4313 0.4085 0.0832 1\n O O40 1 0.2408 0.2976 0.4340 1\n O O41 1 0.7024 0.7592 0.0660 1\n O O42 1 0.7592 0.7024 0.5660 1\n O O43 1 0.2976 0.2408 0.9340 1\n O O44 1 0.7810 0.9192 0.4963 1\n O O45 1 0.0808 0.2190 0.0037 1\n O O46 1 0.2190 0.0808 0.5037 1\n O O47 1 0.9192 0.7810 0.9963 1\n O O48 1 0.8263 0.2983 0.6755 1\n O O49 1 0.7017 0.1737 0.8245 1\n O O50 1 0.1737 0.7017 0.3245 1\n O O51 1 0.2983 0.8263 0.1755 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Y4H4C8O28N\n_chemical_formula_sum \"Na8 Y4 H4 C8 O28 N1\"\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4909 0.2872 0.3816 1.0000\n Na Na2 1.0000 0.7128 0.5091 0.1184 1.0000\n Na Na3 1.0000 0.5091 0.7128 0.6184 1.0000\n Na Na4 1.0000 0.2872 0.4909 0.8816 1.0000\n Na Na5 1.0000 0.1764 0.3553 0.6423 1.0000\n Na Na6 1.0000 0.6447 0.8236 0.8577 1.0000\n Na Na7 1.0000 0.8236 0.6447 0.3577 1.0000\n Na Na8 1.0000 0.3553 0.1764 0.1423 1.0000\n Y Y1 1.0000 0.7814 0.0976 0.6309 1.0000\n Y Y2 1.0000 0.9024 0.2186 0.8691 1.0000\n Y Y3 1.0000 0.2186 0.9024 0.3691 1.0000\n Y Y4 1.0000 0.0976 0.7814 0.1309 1.0000\n H H1 1.0000 0.9407 0.2609 0.6235 1.0000\n H H2 1.0000 0.7391 0.0593 0.8765 1.0000\n H H3 1.0000 0.0593 0.7391 0.3765 1.0000\n H H4 1.0000 0.2609 0.9407 0.1235 1.0000\n C C1 1.0000 0.2327 0.6382 0.6163 1.0000\n C C2 1.0000 0.3618 0.7673 0.8837 1.0000\n C C3 1.0000 0.7673 0.3618 0.3837 1.0000\n C C4 1.0000 0.6382 0.2327 0.1163 1.0000\n C C5 1.0000 0.2825 0.1338 0.4217 1.0000\n C C6 1.0000 0.8662 0.7175 0.0783 1.0000\n C C7 1.0000 0.7175 0.8662 0.5783 1.0000\n C C8 1.0000 0.1338 0.2825 0.9217 1.0000\n O O1 1.0000 0.1807 0.8058 0.5655 1.0000\n O O2 1.0000 0.1942 0.8193 0.9345 1.0000\n O O3 1.0000 0.8193 0.1942 0.4345 1.0000\n O O4 1.0000 0.8058 0.1807 0.0655 1.0000\n O O5 1.0000 0.6930 0.0947 0.2001 1.0000\n O O6 1.0000 0.9053 0.3070 0.2999 1.0000\n O O7 1.0000 0.3070 0.9053 0.7999 1.0000\n O O8 1.0000 0.0947 0.6930 0.7001 1.0000\n O O9 1.0000 0.0128 0.3836 0.8271 1.0000\n O O10 1.0000 0.6164 0.9872 0.6729 1.0000\n O O11 1.0000 0.9872 0.6164 0.1729 1.0000\n O O12 1.0000 0.3836 0.0128 0.3271 1.0000\n O O13 1.0000 0.4085 0.4313 0.5832 1.0000\n O O14 1.0000 0.5687 0.5915 0.9168 1.0000\n O O15 1.0000 0.5915 0.5687 0.4168 1.0000\n O O16 1.0000 0.4313 0.4085 0.0832 1.0000\n O O17 1.0000 0.2408 0.2976 0.4340 1.0000\n O O18 1.0000 0.7024 0.7592 0.0660 1.0000\n O O19 1.0000 0.7592 0.7024 0.5660 1.0000\n O O20 1.0000 0.2976 0.2408 0.9340 1.0000\n O O21 1.0000 0.7810 0.9192 0.4963 1.0000\n O O22 1.0000 0.0808 0.2190 0.0037 1.0000\n O O23 1.0000 0.2190 0.0808 0.5037 1.0000\n O O24 1.0000 0.9192 0.7810 0.9963 1.0000\n O O25 1.0000 0.8263 0.2983 0.6755 1.0000\n O O26 1.0000 0.7017 0.1737 0.8245 1.0000\n O O27 1.0000 0.1737 0.7017 0.3245 1.0000\n O O28 1.0000 0.2983 0.8263 0.1755 1.0000\n N N1 1.0000 0.2196 0.4651 0.9074 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 33 and 0 that are 1.3100 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Lu2Zn17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2Zn17\n_chemical_formula_sum 'Lu4 Zn34'\n_cell_volume 603.8368\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.2500 0.9994 0.0011 1\n Lu Lu1 1 0.7500 0.0006 0.9989 1\n Lu Lu2 1 0.7500 0.6662 0.6676 1\n Lu Lu3 1 0.2500 0.3338 0.3324 1\n Zn Zn4 1 0.4026 0.6668 0.6664 1\n Zn Zn5 1 0.5974 0.3332 0.3336 1\n Zn Zn6 1 0.9026 0.3332 0.3336 1\n Zn Zn7 1 0.0974 0.6668 0.6664 1\n Zn Zn8 1 0.5000 0.0000 0.5000 1\n Zn Zn9 1 0.5000 0.5000 0.0000 1\n Zn Zn10 1 0.5000 0.5000 0.5000 1\n Zn Zn11 1 0.0000 0.0000 0.5000 1\n Zn Zn12 1 0.0000 0.5000 0.0000 1\n Zn Zn13 1 0.0000 0.5000 0.5000 1\n Zn Zn14 1 0.2500 0.9713 0.3594 1\n Zn Zn15 1 0.2500 0.6698 0.9711 1\n Zn Zn16 1 0.2500 0.3586 0.6696 1\n Zn Zn17 1 0.2500 0.9718 0.6696 1\n Zn Zn18 1 0.2500 0.6694 0.3594 1\n Zn Zn19 1 0.2500 0.3591 0.9711 1\n Zn Zn20 1 0.7500 0.0287 0.6406 1\n Zn Zn21 1 0.7500 0.3302 0.0289 1\n Zn Zn22 1 0.7500 0.6414 0.3304 1\n Zn Zn23 1 0.7500 0.0282 0.3304 1\n Zn Zn24 1 0.7500 0.3306 0.6406 1\n Zn Zn25 1 0.7500 0.6409 0.0289 1\n Zn Zn26 1 0.5156 0.3237 0.8381 1\n Zn Zn27 1 0.5157 0.8380 0.3240 1\n Zn Zn28 1 0.5156 0.8382 0.8381 1\n Zn Zn29 1 0.4844 0.6763 0.1619 1\n Zn Zn30 1 0.4843 0.1620 0.6760 1\n Zn Zn31 1 0.4844 0.1618 0.1619 1\n Zn Zn32 1 0.0156 0.6763 0.1619 1\n Zn Zn33 1 0.0157 0.1620 0.6760 1\n Zn Zn34 1 0.0156 0.1618 0.1619 1\n Zn Zn35 1 0.9844 0.3237 0.8381 1\n Zn Zn36 1 0.9843 0.8380 0.3240 1\n Zn Zn37 1 0.9844 0.8382 0.8381 1\n", + "output": "data_image0\n_chemical_formula_structural Lu4Zn34Ti\n_chemical_formula_sum \"Lu4 Zn34 Ti1\"\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.2500 0.9994 0.0011 1.0000\n Lu Lu2 1.0000 0.7500 0.0006 0.9989 1.0000\n Lu Lu3 1.0000 0.7500 0.6662 0.6676 1.0000\n Lu Lu4 1.0000 0.2500 0.3338 0.3324 1.0000\n Zn Zn1 1.0000 0.4026 0.6668 0.6664 1.0000\n Zn Zn2 1.0000 0.5974 0.3332 0.3336 1.0000\n Zn Zn3 1.0000 0.9026 0.3332 0.3336 1.0000\n Zn Zn4 1.0000 0.0974 0.6668 0.6664 1.0000\n Zn Zn5 1.0000 0.5000 0.0000 0.5000 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn7 1.0000 0.5000 0.5000 0.5000 1.0000\n Zn Zn8 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn9 1.0000 0.0000 0.5000 0.0000 1.0000\n Zn Zn10 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn11 1.0000 0.2500 0.9713 0.3594 1.0000\n Zn Zn12 1.0000 0.2500 0.6698 0.9711 1.0000\n Zn Zn13 1.0000 0.2500 0.3586 0.6696 1.0000\n Zn Zn14 1.0000 0.2500 0.9718 0.6696 1.0000\n Zn Zn15 1.0000 0.2500 0.6694 0.3594 1.0000\n Zn Zn16 1.0000 0.2500 0.3591 0.9711 1.0000\n Zn Zn17 1.0000 0.7500 0.0287 0.6406 1.0000\n Zn Zn18 1.0000 0.7500 0.3302 0.0289 1.0000\n Zn Zn19 1.0000 0.7500 0.6414 0.3304 1.0000\n Zn Zn20 1.0000 0.7500 0.0282 0.3304 1.0000\n Zn Zn21 1.0000 0.7500 0.3306 0.6406 1.0000\n Zn Zn22 1.0000 0.7500 0.6409 0.0289 1.0000\n Zn Zn23 1.0000 0.5156 0.3237 0.8381 1.0000\n Zn Zn24 1.0000 0.5157 0.8380 0.3240 1.0000\n Zn Zn25 1.0000 0.5156 0.8382 0.8381 1.0000\n Zn Zn26 1.0000 0.4844 0.6763 0.1619 1.0000\n Zn Zn27 1.0000 0.4843 0.1620 0.6760 1.0000\n Zn Zn28 1.0000 0.4844 0.1618 0.1619 1.0000\n Zn Zn29 1.0000 0.0156 0.6763 0.1619 1.0000\n Zn Zn30 1.0000 0.0157 0.1620 0.6760 1.0000\n Zn Zn31 1.0000 0.0156 0.1618 0.1619 1.0000\n Zn Zn32 1.0000 0.9844 0.3237 0.8381 1.0000\n Zn Zn33 1.0000 0.9843 0.8380 0.3240 1.0000\n Zn Zn34 1.0000 0.9844 0.8382 0.8381 1.0000\n Ti Ti1 1.0000 0.0584 0.3144 0.5532 1.0000\n" + }, + { + "action_prompt": "Insert Ts between atoms at indices 65 and 68 that are 3.1100 Å from 65 in the cif file.", + "input": "# generated using pymatgen\ndata_TiSi3H30C10(N2Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSi3H30C10(N2Cl)2\n_chemical_formula_sum 'Ti2 Si6 H60 C20 N8 Cl4'\n_cell_volume 1257.6006\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0117 0.5914 0.8520 1\n Ti Ti1 1 0.9883 0.4086 0.1480 1\n Si Si2 1 0.1791 0.9039 0.7782 1\n Si Si3 1 0.8209 0.0961 0.2218 1\n Si Si4 1 0.6770 0.3897 0.7615 1\n Si Si5 1 0.3230 0.6103 0.2385 1\n Si Si6 1 0.8566 0.7005 0.7292 1\n Si Si7 1 0.1434 0.2995 0.2708 1\n H H8 1 0.1690 0.8880 0.5839 1\n H H9 1 0.8310 0.1120 0.4161 1\n H H10 1 0.3428 0.9814 0.6392 1\n H H11 1 0.6572 0.0186 0.3608 1\n H H12 1 0.2835 0.8015 0.6424 1\n H H13 1 0.7165 0.1985 0.3576 1\n H H14 1 0.0392 0.0577 0.7217 1\n H H15 1 0.9608 0.9423 0.2783 1\n H H16 1 0.0800 0.0700 0.8591 1\n H H17 1 0.9200 0.9300 0.1409 1\n H H18 1 0.2139 0.1497 0.7760 1\n H H19 1 0.7861 0.8503 0.2240 1\n H H20 1 0.2902 0.9273 0.9621 1\n H H21 1 0.7098 0.0727 0.0379 1\n H H22 1 0.3609 0.8260 0.8846 1\n H H23 1 0.6391 0.1740 0.1154 1\n H H24 1 0.4160 0.0042 0.8722 1\n H H25 1 0.5840 0.9958 0.1278 1\n H H26 1 0.7755 0.2457 0.6525 1\n H H27 1 0.2245 0.7543 0.3475 1\n H H28 1 0.7947 0.2081 0.7868 1\n H H29 1 0.2053 0.7919 0.2132 1\n H H30 1 0.6248 0.1490 0.7148 1\n H H31 1 0.3752 0.8510 0.2852 1\n H H32 1 0.5530 0.4514 0.9052 1\n H H33 1 0.4470 0.5486 0.0948 1\n H H34 1 0.4868 0.2757 0.8726 1\n H H35 1 0.5132 0.7243 0.1274 1\n H H36 1 0.6513 0.3427 0.9510 1\n H H37 1 0.3487 0.6573 0.0490 1\n H H38 1 0.5920 0.4251 0.5779 1\n H H39 1 0.4080 0.5749 0.4221 1\n H H40 1 0.4523 0.3226 0.6486 1\n H H41 1 0.5477 0.6774 0.3514 1\n H H42 1 0.5119 0.5005 0.6696 1\n H H43 1 0.4881 0.4995 0.3304 1\n H H44 1 0.8770 0.8481 0.9182 1\n H H45 1 0.1230 0.1519 0.0818 1\n H H46 1 0.7639 0.9470 0.8807 1\n H H47 1 0.2361 0.0530 0.1193 1\n H H48 1 0.6894 0.7813 0.9282 1\n H H49 1 0.3106 0.2187 0.0718 1\n H H50 1 0.5997 0.7453 0.6439 1\n H H51 1 0.4003 0.2547 0.3561 1\n H H52 1 0.5268 0.7211 0.7673 1\n H H53 1 0.4732 0.2789 0.2327 1\n H H54 1 0.6043 0.8879 0.7229 1\n H H55 1 0.3957 0.1121 0.2771 1\n H H56 1 0.8131 0.8970 0.5876 1\n H H57 1 0.1869 0.1030 0.4124 1\n H H58 1 0.9404 0.8735 0.5053 1\n H H59 1 0.0596 0.1265 0.4947 1\n H H60 1 0.7550 0.7931 0.4717 1\n H H61 1 0.2450 0.2069 0.5283 1\n H H62 1 0.8815 0.5192 0.5725 1\n H H63 1 0.1185 0.4808 0.4275 1\n H H64 1 0.7949 0.5751 0.4625 1\n H H65 1 0.2051 0.4249 0.5375 1\n H H66 1 0.9807 0.6532 0.4965 1\n H H67 1 0.0193 0.3468 0.5035 1\n C C68 1 0.2497 0.8919 0.6486 1\n C C69 1 0.7503 0.1081 0.3514 1\n C C70 1 0.1219 0.0589 0.7844 1\n C C71 1 0.8781 0.9411 0.2156 1\n C C72 1 0.3239 0.9149 0.8846 1\n C C73 1 0.6761 0.0851 0.1154 1\n C C74 1 0.7245 0.2348 0.7261 1\n C C75 1 0.2755 0.7652 0.2739 1\n C C76 1 0.5846 0.3630 0.8848 1\n C C77 1 0.4154 0.6370 0.1152 1\n C C78 1 0.5475 0.4132 0.6539 1\n C C79 1 0.4525 0.5868 0.3461 1\n C C80 1 0.7725 0.8438 0.8806 1\n C C81 1 0.2275 0.1562 0.1194 1\n C C82 1 0.6144 0.7853 0.7241 1\n C C83 1 0.3856 0.2147 0.2759 1\n C C84 1 0.8376 0.8233 0.5382 1\n C C85 1 0.1624 0.1767 0.4618 1\n C C86 1 0.8767 0.6079 0.5292 1\n C C87 1 0.1233 0.3921 0.4708 1\n N N88 1 0.0309 0.7586 0.7922 1\n N N89 1 0.9691 0.2414 0.2078 1\n N N90 1 0.8299 0.5353 0.7757 1\n N N91 1 0.1701 0.4647 0.2243 1\n N N92 1 0.7536 0.7905 0.7738 1\n N N93 1 0.2464 0.2095 0.2262 1\n N N94 1 0.8426 0.7045 0.5955 1\n N N95 1 0.1574 0.2955 0.4045 1\n Cl Cl96 1 0.1839 0.5251 0.7853 1\n Cl Cl97 1 0.8161 0.4749 0.2147 1\n Cl Cl98 1 0.0356 0.6579 0.0287 1\n Cl Cl99 1 0.9644 0.3421 0.9713 1\n", + "output": "data_image0\n_chemical_formula_structural Ti2Si6H60C20N8Cl4Ts\n_chemical_formula_sum \"Ti2 Si6 H60 C20 N8 Cl4 Ts1\"\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.0117 0.5914 0.8520 1.0000\n Ti Ti2 1.0000 0.9883 0.4086 0.1480 1.0000\n Si Si1 1.0000 0.1791 0.9039 0.7782 1.0000\n Si Si2 1.0000 0.8209 0.0961 0.2218 1.0000\n Si Si3 1.0000 0.6770 0.3897 0.7615 1.0000\n Si Si4 1.0000 0.3230 0.6103 0.2385 1.0000\n Si Si5 1.0000 0.8566 0.7005 0.7292 1.0000\n Si Si6 1.0000 0.1434 0.2995 0.2708 1.0000\n H H1 1.0000 0.1690 0.8880 0.5839 1.0000\n H H2 1.0000 0.8310 0.1120 0.4161 1.0000\n H H3 1.0000 0.3428 0.9814 0.6392 1.0000\n H H4 1.0000 0.6572 0.0186 0.3608 1.0000\n H H5 1.0000 0.2835 0.8015 0.6424 1.0000\n H H6 1.0000 0.7165 0.1985 0.3576 1.0000\n H H7 1.0000 0.0392 0.0577 0.7217 1.0000\n H H8 1.0000 0.9608 0.9423 0.2783 1.0000\n H H9 1.0000 0.0800 0.0700 0.8591 1.0000\n H H10 1.0000 0.9200 0.9300 0.1409 1.0000\n H H11 1.0000 0.2139 0.1497 0.7760 1.0000\n H H12 1.0000 0.7861 0.8503 0.2240 1.0000\n H H13 1.0000 0.2902 0.9273 0.9621 1.0000\n H H14 1.0000 0.7098 0.0727 0.0379 1.0000\n H H15 1.0000 0.3609 0.8260 0.8846 1.0000\n H H16 1.0000 0.6391 0.1740 0.1154 1.0000\n H H17 1.0000 0.4160 0.0042 0.8722 1.0000\n H H18 1.0000 0.5840 0.9958 0.1278 1.0000\n H H19 1.0000 0.7755 0.2457 0.6525 1.0000\n H H20 1.0000 0.2245 0.7543 0.3475 1.0000\n H H21 1.0000 0.7947 0.2081 0.7868 1.0000\n H H22 1.0000 0.2053 0.7919 0.2132 1.0000\n H H23 1.0000 0.6248 0.1490 0.7148 1.0000\n H H24 1.0000 0.3752 0.8510 0.2852 1.0000\n H H25 1.0000 0.5530 0.4514 0.9052 1.0000\n H H26 1.0000 0.4470 0.5486 0.0948 1.0000\n H H27 1.0000 0.4868 0.2757 0.8726 1.0000\n H H28 1.0000 0.5132 0.7243 0.1274 1.0000\n H H29 1.0000 0.6513 0.3427 0.9510 1.0000\n H H30 1.0000 0.3487 0.6573 0.0490 1.0000\n H H31 1.0000 0.5920 0.4251 0.5779 1.0000\n H H32 1.0000 0.4080 0.5749 0.4221 1.0000\n H H33 1.0000 0.4523 0.3226 0.6486 1.0000\n H H34 1.0000 0.5477 0.6774 0.3514 1.0000\n H H35 1.0000 0.5119 0.5005 0.6696 1.0000\n H H36 1.0000 0.4881 0.4995 0.3304 1.0000\n H H37 1.0000 0.8770 0.8481 0.9182 1.0000\n H H38 1.0000 0.1230 0.1519 0.0818 1.0000\n H H39 1.0000 0.7639 0.9470 0.8807 1.0000\n H H40 1.0000 0.2361 0.0530 0.1193 1.0000\n H H41 1.0000 0.6894 0.7813 0.9282 1.0000\n H H42 1.0000 0.3106 0.2187 0.0718 1.0000\n H H43 1.0000 0.5997 0.7453 0.6439 1.0000\n H H44 1.0000 0.4003 0.2547 0.3561 1.0000\n H H45 1.0000 0.5268 0.7211 0.7673 1.0000\n H H46 1.0000 0.4732 0.2789 0.2327 1.0000\n H H47 1.0000 0.6043 0.8879 0.7229 1.0000\n H H48 1.0000 0.3957 0.1121 0.2771 1.0000\n H H49 1.0000 0.8131 0.8970 0.5876 1.0000\n H H50 1.0000 0.1869 0.1030 0.4124 1.0000\n H H51 1.0000 0.9404 0.8735 0.5053 1.0000\n H H52 1.0000 0.0596 0.1265 0.4947 1.0000\n H H53 1.0000 0.7550 0.7931 0.4717 1.0000\n H H54 1.0000 0.2450 0.2069 0.5283 1.0000\n H H55 1.0000 0.8815 0.5192 0.5725 1.0000\n H H56 1.0000 0.1185 0.4808 0.4275 1.0000\n H H57 1.0000 0.7949 0.5751 0.4625 1.0000\n H H58 1.0000 0.2051 0.4249 0.5375 1.0000\n H H59 1.0000 0.9807 0.6532 0.4965 1.0000\n H H60 1.0000 0.0193 0.3468 0.5035 1.0000\n C C1 1.0000 0.2497 0.8919 0.6486 1.0000\n C C2 1.0000 0.7503 0.1081 0.3514 1.0000\n C C3 1.0000 0.1219 0.0589 0.7844 1.0000\n C C4 1.0000 0.8781 0.9411 0.2156 1.0000\n C C5 1.0000 0.3239 0.9149 0.8846 1.0000\n C C6 1.0000 0.6761 0.0851 0.1154 1.0000\n C C7 1.0000 0.7245 0.2348 0.7261 1.0000\n C C8 1.0000 0.2755 0.7652 0.2739 1.0000\n C C9 1.0000 0.5846 0.3630 0.8848 1.0000\n C C10 1.0000 0.4154 0.6370 0.1152 1.0000\n C C11 1.0000 0.5475 0.4132 0.6539 1.0000\n C C12 1.0000 0.4525 0.5868 0.3461 1.0000\n C C13 1.0000 0.7725 0.8438 0.8806 1.0000\n C C14 1.0000 0.2275 0.1562 0.1194 1.0000\n C C15 1.0000 0.6144 0.7853 0.7241 1.0000\n C C16 1.0000 0.3856 0.2147 0.2759 1.0000\n C C17 1.0000 0.8376 0.8233 0.5382 1.0000\n C C18 1.0000 0.1624 0.1767 0.4618 1.0000\n C C19 1.0000 0.8767 0.6079 0.5292 1.0000\n C C20 1.0000 0.1233 0.3921 0.4708 1.0000\n N N1 1.0000 0.0309 0.7586 0.7922 1.0000\n N N2 1.0000 0.9691 0.2414 0.2078 1.0000\n N N3 1.0000 0.8299 0.5353 0.7757 1.0000\n N N4 1.0000 0.1701 0.4647 0.2243 1.0000\n N N5 1.0000 0.7536 0.7905 0.7738 1.0000\n N N6 1.0000 0.2464 0.2095 0.2262 1.0000\n N N7 1.0000 0.8426 0.7045 0.5955 1.0000\n N N8 1.0000 0.1574 0.2955 0.4045 1.0000\n Cl Cl1 1.0000 0.1839 0.5251 0.7853 1.0000\n Cl Cl2 1.0000 0.8161 0.4749 0.2147 1.0000\n Cl Cl3 1.0000 0.0356 0.6579 0.0287 1.0000\n Cl Cl4 1.0000 0.9644 0.3421 0.9713 1.0000\n Ts Ts1 1.0000 0.2332 0.7187 0.6074 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 8 and 35 that are 3.3500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_H2Os3C8(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2Os3C8(SO4)2\n_chemical_formula_sum 'H4 Os6 C16 S4 O16'\n_cell_volume 827.8609\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0550 0.7046 0.2059 1\n H H1 1 0.2954 0.9450 0.2941 1\n H H2 1 0.9450 0.2954 0.7941 1\n H H3 1 0.7046 0.0550 0.7059 1\n Os Os4 1 0.1667 0.8333 0.2500 1\n Os Os5 1 0.8333 0.1667 0.7500 1\n Os Os6 1 0.2074 0.5413 0.1986 1\n Os Os7 1 0.4587 0.7926 0.3014 1\n Os Os8 1 0.7926 0.4587 0.8014 1\n Os Os9 1 0.5413 0.2074 0.6986 1\n C C10 1 0.9818 0.8538 0.3725 1\n C C11 1 0.1462 0.0182 0.1275 1\n C C12 1 0.0182 0.1462 0.6275 1\n C C13 1 0.8538 0.9818 0.8725 1\n C C14 1 0.0273 0.3764 0.2857 1\n C C15 1 0.6236 0.9727 0.2143 1\n C C16 1 0.9727 0.6236 0.7143 1\n C C17 1 0.3764 0.0273 0.7857 1\n C C18 1 0.3499 0.3883 0.1924 1\n C C19 1 0.6117 0.6501 0.3076 1\n C C20 1 0.6501 0.6117 0.8076 1\n C C21 1 0.3883 0.3499 0.6924 1\n C C22 1 0.1889 0.5516 0.0367 1\n C C23 1 0.4484 0.8111 0.4633 1\n C C24 1 0.8111 0.4484 0.9633 1\n C C25 1 0.5516 0.1889 0.5367 1\n S S26 1 0.2235 0.5904 0.3898 1\n S S27 1 0.4096 0.7765 0.1102 1\n S S28 1 0.7765 0.4096 0.6102 1\n S S29 1 0.5904 0.2235 0.8898 1\n O O30 1 0.8653 0.8661 0.4470 1\n O O31 1 0.1339 0.1347 0.0530 1\n O O32 1 0.1347 0.1339 0.5530 1\n O O33 1 0.8661 0.8653 0.9470 1\n O O34 1 0.9246 0.2712 0.3366 1\n O O35 1 0.7288 0.0754 0.1634 1\n O O36 1 0.0754 0.7288 0.6634 1\n O O37 1 0.2712 0.9246 0.8366 1\n O O38 1 0.4404 0.2966 0.1884 1\n O O39 1 0.7034 0.5596 0.3116 1\n O O40 1 0.5596 0.7034 0.8116 1\n O O41 1 0.2966 0.4404 0.6884 1\n O O42 1 0.1812 0.5564 0.9384 1\n O O43 1 0.4436 0.8188 0.5616 1\n O O44 1 0.8188 0.4436 0.0616 1\n O O45 1 0.5564 0.1812 0.4384 1\n", + "output": "data_image0\n_chemical_formula_structural H4Os6C16S4O16Ge\n_chemical_formula_sum \"H4 Os6 C16 S4 O16 Ge1\"\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0550 0.7046 0.2059 1.0000\n H H2 1.0000 0.2954 0.9450 0.2941 1.0000\n H H3 1.0000 0.9450 0.2954 0.7941 1.0000\n H H4 1.0000 0.7046 0.0550 0.7059 1.0000\n Os Os1 1.0000 0.1667 0.8333 0.2500 1.0000\n Os Os2 1.0000 0.8333 0.1667 0.7500 1.0000\n Os Os3 1.0000 0.2074 0.5413 0.1986 1.0000\n Os Os4 1.0000 0.4587 0.7926 0.3014 1.0000\n Os Os5 1.0000 0.7926 0.4587 0.8014 1.0000\n Os Os6 1.0000 0.5413 0.2074 0.6986 1.0000\n C C1 1.0000 0.9818 0.8538 0.3725 1.0000\n C C2 1.0000 0.1462 0.0182 0.1275 1.0000\n C C3 1.0000 0.0182 0.1462 0.6275 1.0000\n C C4 1.0000 0.8538 0.9818 0.8725 1.0000\n C C5 1.0000 0.0273 0.3764 0.2857 1.0000\n C C6 1.0000 0.6236 0.9727 0.2143 1.0000\n C C7 1.0000 0.9727 0.6236 0.7143 1.0000\n C C8 1.0000 0.3764 0.0273 0.7857 1.0000\n C C9 1.0000 0.3499 0.3883 0.1924 1.0000\n C C10 1.0000 0.6117 0.6501 0.3076 1.0000\n C C11 1.0000 0.6501 0.6117 0.8076 1.0000\n C C12 1.0000 0.3883 0.3499 0.6924 1.0000\n C C13 1.0000 0.1889 0.5516 0.0367 1.0000\n C C14 1.0000 0.4484 0.8111 0.4633 1.0000\n C C15 1.0000 0.8111 0.4484 0.9633 1.0000\n C C16 1.0000 0.5516 0.1889 0.5367 1.0000\n S S1 1.0000 0.2235 0.5904 0.3898 1.0000\n S S2 1.0000 0.4096 0.7765 0.1102 1.0000\n S S3 1.0000 0.7765 0.4096 0.6102 1.0000\n S S4 1.0000 0.5904 0.2235 0.8898 1.0000\n O O1 1.0000 0.8653 0.8661 0.4470 1.0000\n O O2 1.0000 0.1339 0.1347 0.0530 1.0000\n O O3 1.0000 0.1347 0.1339 0.5530 1.0000\n O O4 1.0000 0.8661 0.8653 0.9470 1.0000\n O O5 1.0000 0.9246 0.2712 0.3366 1.0000\n O O6 1.0000 0.7288 0.0754 0.1634 1.0000\n O O7 1.0000 0.0754 0.7288 0.6634 1.0000\n O O8 1.0000 0.2712 0.9246 0.8366 1.0000\n O O9 1.0000 0.4404 0.2966 0.1884 1.0000\n O O10 1.0000 0.7034 0.5596 0.3116 1.0000\n O O11 1.0000 0.5596 0.7034 0.8116 1.0000\n O O12 1.0000 0.2966 0.4404 0.6884 1.0000\n O O13 1.0000 0.1812 0.5564 0.9384 1.0000\n O O14 1.0000 0.4436 0.8188 0.5616 1.0000\n O O15 1.0000 0.8188 0.4436 0.0616 1.0000\n O O16 1.0000 0.5564 0.1812 0.4384 1.0000\n Ge Ge1 1.0000 0.7693 0.3191 0.5690 1.0000\n" + }, + { + "action_prompt": "Insert Ce between atoms at indices 39 and 30 that are 7.2100 Å from 39 in the cif file.", + "input": "# generated using pymatgen\ndata_InRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhO3\n_chemical_formula_sum 'In8 Rh8 O24'\n_cell_volume 459.5138\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7448 0.5496 0.7307 1\n In In1 1 0.7552 0.5496 0.2307 1\n In In2 1 0.2552 0.4504 0.2693 1\n In In3 1 0.2448 0.4504 0.7693 1\n In In4 1 0.7342 0.0465 0.2240 1\n In In5 1 0.7658 0.0465 0.7240 1\n In In6 1 0.2658 0.9535 0.7760 1\n In In7 1 0.2342 0.9535 0.2760 1\n Rh Rh8 1 0.5000 0.0000 0.5000 1\n Rh Rh9 1 0.0000 0.0000 0.0000 1\n Rh Rh10 1 0.5000 0.5000 0.0000 1\n Rh Rh11 1 0.0000 0.5000 0.5000 1\n Rh Rh12 1 0.5000 0.0000 0.0000 1\n Rh Rh13 1 0.0000 0.0000 0.5000 1\n Rh Rh14 1 0.5000 0.5000 0.5000 1\n Rh Rh15 1 0.0000 0.5000 0.0000 1\n O O16 1 0.9732 0.3460 0.8976 1\n O O17 1 0.5268 0.3460 0.3976 1\n O O18 1 0.0268 0.6540 0.1024 1\n O O19 1 0.4732 0.6540 0.6024 1\n O O20 1 0.0396 0.1463 0.7513 1\n O O21 1 0.4604 0.1463 0.2513 1\n O O22 1 0.9604 0.8537 0.2487 1\n O O23 1 0.5396 0.8537 0.7487 1\n O O24 1 0.7525 0.9278 0.4726 1\n O O25 1 0.7475 0.9278 0.9726 1\n O O26 1 0.2475 0.0722 0.5274 1\n O O27 1 0.2525 0.0722 0.0274 1\n O O28 1 0.0961 0.2227 0.2483 1\n O O29 1 0.4039 0.2227 0.7483 1\n O O30 1 0.9039 0.7773 0.7517 1\n O O31 1 0.5961 0.7773 0.2517 1\n O O32 1 0.7493 0.4252 0.6017 1\n O O33 1 0.7507 0.4252 0.1017 1\n O O34 1 0.2507 0.5748 0.3983 1\n O O35 1 0.2493 0.5748 0.8983 1\n O O36 1 0.9023 0.2819 0.4657 1\n O O37 1 0.5977 0.2819 0.9657 1\n O O38 1 0.0977 0.7181 0.5343 1\n O O39 1 0.4023 0.7181 0.0343 1\n", + "output": "data_image0\n_chemical_formula_structural In8Rh8O24Ce\n_chemical_formula_sum \"In8 Rh8 O24 Ce1\"\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7448 0.5496 0.7307 1.0000\n In In2 1.0000 0.7552 0.5496 0.2307 1.0000\n In In3 1.0000 0.2552 0.4504 0.2693 1.0000\n In In4 1.0000 0.2448 0.4504 0.7693 1.0000\n In In5 1.0000 0.7342 0.0465 0.2240 1.0000\n In In6 1.0000 0.7658 0.0465 0.7240 1.0000\n In In7 1.0000 0.2658 0.9535 0.7760 1.0000\n In In8 1.0000 0.2342 0.9535 0.2760 1.0000\n Rh Rh1 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh2 1.0000 0.0000 0.0000 0.0000 1.0000\n Rh Rh3 1.0000 0.5000 0.5000 0.0000 1.0000\n Rh Rh4 1.0000 0.0000 0.5000 0.5000 1.0000\n Rh Rh5 1.0000 0.5000 0.0000 0.0000 1.0000\n Rh Rh6 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh7 1.0000 0.5000 0.5000 0.5000 1.0000\n Rh Rh8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.9732 0.3460 0.8976 1.0000\n O O2 1.0000 0.5268 0.3460 0.3976 1.0000\n O O3 1.0000 0.0268 0.6540 0.1024 1.0000\n O O4 1.0000 0.4732 0.6540 0.6024 1.0000\n O O5 1.0000 0.0396 0.1463 0.7513 1.0000\n O O6 1.0000 0.4604 0.1463 0.2513 1.0000\n O O7 1.0000 0.9604 0.8537 0.2487 1.0000\n O O8 1.0000 0.5396 0.8537 0.7487 1.0000\n O O9 1.0000 0.7525 0.9278 0.4726 1.0000\n O O10 1.0000 0.7475 0.9278 0.9726 1.0000\n O O11 1.0000 0.2475 0.0722 0.5274 1.0000\n O O12 1.0000 0.2525 0.0722 0.0274 1.0000\n O O13 1.0000 0.0961 0.2227 0.2483 1.0000\n O O14 1.0000 0.4039 0.2227 0.7483 1.0000\n O O15 1.0000 0.9039 0.7773 0.7517 1.0000\n O O16 1.0000 0.5961 0.7773 0.2517 1.0000\n O O17 1.0000 0.7493 0.4252 0.6017 1.0000\n O O18 1.0000 0.7507 0.4252 0.1017 1.0000\n O O19 1.0000 0.2507 0.5748 0.3983 1.0000\n O O20 1.0000 0.2493 0.5748 0.8983 1.0000\n O O21 1.0000 0.9023 0.2819 0.4657 1.0000\n O O22 1.0000 0.5977 0.2819 0.9657 1.0000\n O O23 1.0000 0.0977 0.7181 0.5343 1.0000\n O O24 1.0000 0.4023 0.7181 0.0343 1.0000\n Ce Ce1 1.0000 0.8066 0.7658 0.6125 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 25 and 11 that are 6.3500 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_AsSXeNF10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsSXeNF10\n_chemical_formula_sum 'As4 S4 Xe4 N4 F40'\n_cell_volume 942.9220\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.1802 0.0166 0.0253 1\n As As1 1 0.9834 0.8198 0.4747 1\n As As2 1 0.8198 0.9834 0.9747 1\n As As3 1 0.0166 0.1802 0.5253 1\n S S4 1 0.3872 0.2210 0.3206 1\n S S5 1 0.7790 0.6128 0.1794 1\n S S6 1 0.6128 0.7790 0.6794 1\n S S7 1 0.2210 0.3872 0.8206 1\n Xe Xe8 1 0.4697 0.4137 0.1823 1\n Xe Xe9 1 0.5863 0.5303 0.3177 1\n Xe Xe10 1 0.5303 0.5863 0.8177 1\n Xe Xe11 1 0.4137 0.4697 0.6823 1\n N N12 1 0.5882 0.1371 0.2846 1\n N N13 1 0.8629 0.4118 0.2154 1\n N N14 1 0.4118 0.8629 0.7154 1\n N N15 1 0.1371 0.5882 0.7846 1\n F F16 1 0.1961 0.3427 0.4191 1\n F F17 1 0.6573 0.8039 0.0809 1\n F F18 1 0.8039 0.6573 0.5809 1\n F F19 1 0.3427 0.1961 0.9191 1\n F F20 1 0.1446 0.5091 0.2607 1\n F F21 1 0.4909 0.8554 0.2393 1\n F F22 1 0.8554 0.4909 0.7393 1\n F F23 1 0.5091 0.1446 0.7607 1\n F F24 1 0.6120 0.9372 0.3843 1\n F F25 1 0.0628 0.3880 0.1157 1\n F F26 1 0.3880 0.0628 0.6157 1\n F F27 1 0.9372 0.6120 0.8843 1\n F F28 1 0.3655 0.1593 0.2769 1\n F F29 1 0.8407 0.6345 0.2231 1\n F F30 1 0.6345 0.8407 0.7231 1\n F F31 1 0.1593 0.3655 0.7769 1\n F F32 1 0.9862 0.3116 0.9946 1\n F F33 1 0.6884 0.0138 0.5054 1\n F F34 1 0.0138 0.6884 0.0054 1\n F F35 1 0.3116 0.9862 0.4946 1\n F F36 1 0.3837 0.7086 0.0563 1\n F F37 1 0.2914 0.6163 0.4437 1\n F F38 1 0.6163 0.2914 0.9437 1\n F F39 1 0.7086 0.3837 0.5563 1\n F F40 1 0.3970 0.8938 0.9153 1\n F F41 1 0.1062 0.6030 0.5847 1\n F F42 1 0.6030 0.1062 0.0847 1\n F F43 1 0.8938 0.3970 0.4153 1\n F F44 1 0.9737 0.1236 0.1371 1\n F F45 1 0.8764 0.0263 0.3629 1\n F F46 1 0.0263 0.8764 0.8629 1\n F F47 1 0.1236 0.9737 0.6371 1\n F F48 1 0.3715 0.8807 0.0928 1\n F F49 1 0.1193 0.6285 0.4072 1\n F F50 1 0.6285 0.1193 0.9072 1\n F F51 1 0.8807 0.3715 0.5928 1\n F F52 1 0.9981 0.1379 0.9595 1\n F F53 1 0.8621 0.0019 0.5405 1\n F F54 1 0.0019 0.8621 0.0405 1\n F F55 1 0.1379 0.9981 0.4595 1\n", + "output": "data_image0\n_chemical_formula_structural As4S4Xe4N4F40Pa\n_chemical_formula_sum \"As4 S4 Xe4 N4 F40 Pa1\"\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.1802 0.0166 0.0253 1.0000\n As As2 1.0000 0.9834 0.8198 0.4747 1.0000\n As As3 1.0000 0.8198 0.9834 0.9747 1.0000\n As As4 1.0000 0.0166 0.1802 0.5253 1.0000\n S S1 1.0000 0.3872 0.2210 0.3206 1.0000\n S S2 1.0000 0.7790 0.6128 0.1794 1.0000\n S S3 1.0000 0.6128 0.7790 0.6794 1.0000\n S S4 1.0000 0.2210 0.3872 0.8206 1.0000\n Xe Xe1 1.0000 0.4697 0.4137 0.1823 1.0000\n Xe Xe2 1.0000 0.5863 0.5303 0.3177 1.0000\n Xe Xe3 1.0000 0.5303 0.5863 0.8177 1.0000\n Xe Xe4 1.0000 0.4137 0.4697 0.6823 1.0000\n N N1 1.0000 0.5882 0.1371 0.2846 1.0000\n N N2 1.0000 0.8629 0.4118 0.2154 1.0000\n N N3 1.0000 0.4118 0.8629 0.7154 1.0000\n N N4 1.0000 0.1371 0.5882 0.7846 1.0000\n F F1 1.0000 0.1961 0.3427 0.4191 1.0000\n F F2 1.0000 0.6574 0.8039 0.0809 1.0000\n F F3 1.0000 0.8039 0.6573 0.5809 1.0000\n F F4 1.0000 0.3427 0.1961 0.9191 1.0000\n F F5 1.0000 0.1446 0.5091 0.2607 1.0000\n F F6 1.0000 0.4909 0.8554 0.2393 1.0000\n F F7 1.0000 0.8554 0.4909 0.7393 1.0000\n F F8 1.0000 0.5091 0.1446 0.7607 1.0000\n F F9 1.0000 0.6120 0.9372 0.3843 1.0000\n F F10 1.0000 0.0628 0.3880 0.1157 1.0000\n F F11 1.0000 0.3880 0.0628 0.6157 1.0000\n F F12 1.0000 0.9372 0.6120 0.8843 1.0000\n F F13 1.0000 0.3655 0.1593 0.2769 1.0000\n F F14 1.0000 0.8407 0.6345 0.2231 1.0000\n F F15 1.0000 0.6345 0.8407 0.7231 1.0000\n F F16 1.0000 0.1593 0.3655 0.7769 1.0000\n F F17 1.0000 0.9862 0.3116 0.9946 1.0000\n F F18 1.0000 0.6884 0.0138 0.5054 1.0000\n F F19 1.0000 0.0138 0.6884 0.0054 1.0000\n F F20 1.0000 0.3116 0.9862 0.4946 1.0000\n F F21 1.0000 0.3837 0.7086 0.0563 1.0000\n F F22 1.0000 0.2914 0.6163 0.4437 1.0000\n F F23 1.0000 0.6163 0.2914 0.9437 1.0000\n F F24 1.0000 0.7086 0.3837 0.5563 1.0000\n F F25 1.0000 0.3970 0.8938 0.9153 1.0000\n F F26 1.0000 0.1062 0.6030 0.5847 1.0000\n F F27 1.0000 0.6030 0.1062 0.0847 1.0000\n F F28 1.0000 0.8938 0.3970 0.4153 1.0000\n F F29 1.0000 0.9737 0.1236 0.1371 1.0000\n F F30 1.0000 0.8764 0.0263 0.3629 1.0000\n F F31 1.0000 0.0263 0.8764 0.8629 1.0000\n F F32 1.0000 0.1236 0.9737 0.6371 1.0000\n F F33 1.0000 0.3715 0.8807 0.0928 1.0000\n F F34 1.0000 0.1193 0.6285 0.4072 1.0000\n F F35 1.0000 0.6285 0.1193 0.9072 1.0000\n F F36 1.0000 0.8807 0.3715 0.5928 1.0000\n F F37 1.0000 0.9981 0.1379 0.9595 1.0000\n F F38 1.0000 0.8621 0.0019 0.5405 1.0000\n F F39 1.0000 0.0019 0.8621 0.0405 1.0000\n F F40 1.0000 0.1379 0.9981 0.4595 1.0000\n Pa Pa1 1.0000 0.2388 0.4290 0.4000 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 87 and 4 that are 1.5400 Å from 87 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg17(SiO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg17(SiO3)20\n_chemical_formula_sum 'Mg17 Si20 O60'\n_cell_volume 1166.4968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7345 0.5000 0.5310 1\n Mg Mg1 1 0.2655 0.5000 0.4690 1\n Mg Mg2 1 0.1987 0.5000 0.6025 1\n Mg Mg3 1 0.8013 0.5000 0.3975 1\n Mg Mg4 1 0.6624 0.5000 0.6751 1\n Mg Mg5 1 0.3376 0.5000 0.3249 1\n Mg Mg6 1 0.1287 0.5000 0.7427 1\n Mg Mg7 1 0.8713 0.5000 0.2573 1\n Mg Mg8 1 0.5976 0.5000 0.8048 1\n Mg Mg9 1 0.4024 0.5000 0.1952 1\n Mg Mg10 1 0.0406 0.0000 0.9189 1\n Mg Mg11 1 0.9594 0.0000 0.0811 1\n Mg Mg12 1 0.5720 0.0000 0.8560 1\n Mg Mg13 1 0.4280 -0.0000 0.1440 1\n Mg Mg14 1 0.5000 -0.0000 0.0000 1\n Mg Mg15 1 0.1054 -0.0000 0.7892 1\n Mg Mg16 1 0.8946 0.0000 0.2108 1\n Si Si17 1 0.2142 0.7910 0.5332 1\n Si Si18 1 0.2526 0.2090 0.5332 1\n Si Si19 1 0.7858 0.2090 0.4668 1\n Si Si20 1 0.7474 0.7910 0.4668 1\n Si Si21 1 0.1382 0.7875 0.6674 1\n Si Si22 1 0.1944 0.2125 0.6674 1\n Si Si23 1 0.8618 0.2125 0.3326 1\n Si Si24 1 0.8056 0.7875 0.3326 1\n Si Si25 1 0.6010 0.7969 0.7365 1\n Si Si26 1 0.6625 0.2031 0.7365 1\n Si Si27 1 0.3990 0.2031 0.2635 1\n Si Si28 1 0.3375 0.7969 0.2635 1\n Si Si29 1 0.5534 0.7149 0.9327 1\n Si Si30 1 0.5139 0.2851 0.9327 1\n Si Si31 1 0.4466 0.2851 0.0673 1\n Si Si32 1 0.4861 0.7149 0.0673 1\n Si Si33 1 0.0923 0.7020 0.8636 1\n Si Si34 1 0.0442 0.2980 0.8636 1\n Si Si35 1 0.9077 0.2980 0.1364 1\n Si Si36 1 0.9558 0.7020 0.1364 1\n O O37 1 0.7878 0.5910 0.6032 1\n O O38 1 0.6089 0.4090 0.6032 1\n O O39 1 0.2122 0.4090 0.3968 1\n O O40 1 0.3911 0.5910 0.3968 1\n O O41 1 0.9463 0.8495 0.4991 1\n O O42 1 0.5546 0.1505 0.4991 1\n O O43 1 0.0537 0.1505 0.5009 1\n O O44 1 0.4454 0.8495 0.5009 1\n O O45 1 0.3194 0.6175 0.5334 1\n O O46 1 0.1472 0.3825 0.5334 1\n O O47 1 0.6806 0.3825 0.4666 1\n O O48 1 0.8528 0.6175 0.4666 1\n O O49 1 0.1442 0.8456 0.6008 1\n O O50 1 0.2549 0.1544 0.6008 1\n O O51 1 0.8558 0.1544 0.3992 1\n O O52 1 0.7451 0.8456 0.3992 1\n O O53 1 0.2506 0.6150 0.6716 1\n O O54 1 0.0777 0.3850 0.6716 1\n O O55 1 0.7494 0.3850 0.3284 1\n O O56 1 0.9223 0.6150 0.3284 1\n O O57 1 0.8326 0.8486 0.6994 1\n O O58 1 0.4680 0.1514 0.6994 1\n O O59 1 0.1674 0.1514 0.3006 1\n O O60 1 0.5320 0.8486 0.3006 1\n O O61 1 0.3187 0.8520 0.7043 1\n O O62 1 0.9770 0.1480 0.7043 1\n O O63 1 0.6813 0.1480 0.2957 1\n O O64 1 0.0230 0.8520 0.2957 1\n O O65 1 0.7163 0.6228 0.7410 1\n O O66 1 0.5426 0.3772 0.7410 1\n O O67 1 0.2837 0.3772 0.2590 1\n O O68 1 0.4574 0.6228 0.2590 1\n O O69 1 0.4931 0.8817 0.7970 1\n O O70 1 0.7099 0.1183 0.7970 1\n O O71 1 0.5069 0.1183 0.2030 1\n O O72 1 0.2901 0.8817 0.2030 1\n O O73 1 0.9598 0.9344 0.0000 1\n O O74 1 0.0402 0.0656 0.0000 1\n O O75 1 0.4522 0.8878 0.9296 1\n O O76 1 0.6182 0.1122 0.9296 1\n O O77 1 0.5478 0.1122 0.0704 1\n O O78 1 0.3818 0.8878 0.0704 1\n O O79 1 0.9816 0.8764 0.8581 1\n O O80 1 0.1603 0.1236 0.8581 1\n O O81 1 0.0184 0.1236 0.1419 1\n O O82 1 0.8397 0.8764 0.1419 1\n O O83 1 0.2104 0.6165 0.8037 1\n O O84 1 0.9859 0.3835 0.8037 1\n O O85 1 0.7896 0.3835 0.1963 1\n O O86 1 0.0141 0.6165 0.1963 1\n O O87 1 0.3548 0.6524 0.9018 1\n O O88 1 0.7434 0.3476 0.9018 1\n O O89 1 0.6452 0.3476 0.0982 1\n O O90 1 0.2566 0.6524 0.0982 1\n O O91 1 0.8515 0.6510 0.8972 1\n O O92 1 0.2512 0.3490 0.8972 1\n O O93 1 0.1485 0.3490 0.1028 1\n O O94 1 0.7488 0.6510 0.1028 1\n O O95 1 0.5662 0.6610 0.0000 1\n O O96 1 0.4338 0.3390 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg17Si20O60Zn\n_chemical_formula_sum \"Mg17 Si20 O60 Zn1\"\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7345 0.5000 0.5310 1.0000\n Mg Mg2 1.0000 0.2655 0.5000 0.4690 1.0000\n Mg Mg3 1.0000 0.1987 0.5000 0.6025 1.0000\n Mg Mg4 1.0000 0.8013 0.5000 0.3975 1.0000\n Mg Mg5 1.0000 0.6624 0.5000 0.6751 1.0000\n Mg Mg6 1.0000 0.3376 0.5000 0.3249 1.0000\n Mg Mg7 1.0000 0.1287 0.5000 0.7427 1.0000\n Mg Mg8 1.0000 0.8713 0.5000 0.2573 1.0000\n Mg Mg9 1.0000 0.5976 0.5000 0.8048 1.0000\n Mg Mg10 1.0000 0.4024 0.5000 0.1952 1.0000\n Mg Mg11 1.0000 0.0406 0.0000 0.9189 1.0000\n Mg Mg12 1.0000 0.9594 0.0000 0.0811 1.0000\n Mg Mg13 1.0000 0.5720 0.0000 0.8560 1.0000\n Mg Mg14 1.0000 0.4280 0.0000 0.1440 1.0000\n Mg Mg15 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg16 1.0000 0.1054 0.0000 0.7892 1.0000\n Mg Mg17 1.0000 0.8946 0.0000 0.2108 1.0000\n Si Si1 1.0000 0.2142 0.7910 0.5332 1.0000\n Si Si2 1.0000 0.2526 0.2090 0.5332 1.0000\n Si Si3 1.0000 0.7858 0.2090 0.4668 1.0000\n Si Si4 1.0000 0.7474 0.7910 0.4668 1.0000\n Si Si5 1.0000 0.1382 0.7875 0.6674 1.0000\n Si Si6 1.0000 0.1944 0.2125 0.6674 1.0000\n Si Si7 1.0000 0.8618 0.2125 0.3326 1.0000\n Si Si8 1.0000 0.8056 0.7875 0.3326 1.0000\n Si Si9 1.0000 0.6010 0.7969 0.7365 1.0000\n Si Si10 1.0000 0.6625 0.2031 0.7365 1.0000\n Si Si11 1.0000 0.3990 0.2031 0.2635 1.0000\n Si Si12 1.0000 0.3375 0.7969 0.2635 1.0000\n Si Si13 1.0000 0.5534 0.7149 0.9327 1.0000\n Si Si14 1.0000 0.5139 0.2851 0.9327 1.0000\n Si Si15 1.0000 0.4466 0.2851 0.0673 1.0000\n Si Si16 1.0000 0.4861 0.7149 0.0673 1.0000\n Si Si17 1.0000 0.0923 0.7020 0.8636 1.0000\n Si Si18 1.0000 0.0442 0.2980 0.8636 1.0000\n Si Si19 1.0000 0.9077 0.2980 0.1364 1.0000\n Si Si20 1.0000 0.9558 0.7020 0.1364 1.0000\n O O1 1.0000 0.7878 0.5910 0.6032 1.0000\n O O2 1.0000 0.6089 0.4090 0.6032 1.0000\n O O3 1.0000 0.2122 0.4090 0.3968 1.0000\n O O4 1.0000 0.3911 0.5910 0.3968 1.0000\n O O5 1.0000 0.9463 0.8495 0.4991 1.0000\n O O6 1.0000 0.5546 0.1505 0.4991 1.0000\n O O7 1.0000 0.0537 0.1505 0.5009 1.0000\n O O8 1.0000 0.4454 0.8495 0.5009 1.0000\n O O9 1.0000 0.3194 0.6175 0.5334 1.0000\n O O10 1.0000 0.1472 0.3825 0.5334 1.0000\n O O11 1.0000 0.6806 0.3825 0.4666 1.0000\n O O12 1.0000 0.8528 0.6175 0.4666 1.0000\n O O13 1.0000 0.1442 0.8456 0.6008 1.0000\n O O14 1.0000 0.2549 0.1544 0.6008 1.0000\n O O15 1.0000 0.8558 0.1544 0.3992 1.0000\n O O16 1.0000 0.7451 0.8456 0.3992 1.0000\n O O17 1.0000 0.2506 0.6150 0.6716 1.0000\n O O18 1.0000 0.0777 0.3850 0.6716 1.0000\n O O19 1.0000 0.7494 0.3850 0.3284 1.0000\n O O20 1.0000 0.9223 0.6150 0.3284 1.0000\n O O21 1.0000 0.8326 0.8486 0.6994 1.0000\n O O22 1.0000 0.4680 0.1514 0.6994 1.0000\n O O23 1.0000 0.1674 0.1514 0.3006 1.0000\n O O24 1.0000 0.5320 0.8486 0.3006 1.0000\n O O25 1.0000 0.3187 0.8520 0.7043 1.0000\n O O26 1.0000 0.9770 0.1480 0.7043 1.0000\n O O27 1.0000 0.6813 0.1480 0.2957 1.0000\n O O28 1.0000 0.0230 0.8520 0.2957 1.0000\n O O29 1.0000 0.7163 0.6228 0.7410 1.0000\n O O30 1.0000 0.5426 0.3772 0.7410 1.0000\n O O31 1.0000 0.2837 0.3772 0.2590 1.0000\n O O32 1.0000 0.4574 0.6228 0.2590 1.0000\n O O33 1.0000 0.4931 0.8817 0.7970 1.0000\n O O34 1.0000 0.7099 0.1183 0.7970 1.0000\n O O35 1.0000 0.5069 0.1183 0.2030 1.0000\n O O36 1.0000 0.2901 0.8817 0.2030 1.0000\n O O37 1.0000 0.9598 0.9344 0.0000 1.0000\n O O38 1.0000 0.0402 0.0656 0.0000 1.0000\n O O39 1.0000 0.4522 0.8878 0.9296 1.0000\n O O40 1.0000 0.6182 0.1122 0.9296 1.0000\n O O41 1.0000 0.5478 0.1122 0.0704 1.0000\n O O42 1.0000 0.3818 0.8878 0.0704 1.0000\n O O43 1.0000 0.9816 0.8764 0.8581 1.0000\n O O44 1.0000 0.1603 0.1236 0.8581 1.0000\n O O45 1.0000 0.0184 0.1236 0.1419 1.0000\n O O46 1.0000 0.8397 0.8764 0.1419 1.0000\n O O47 1.0000 0.2104 0.6165 0.8037 1.0000\n O O48 1.0000 0.9859 0.3835 0.8037 1.0000\n O O49 1.0000 0.7896 0.3835 0.1963 1.0000\n O O50 1.0000 0.0141 0.6165 0.1963 1.0000\n O O51 1.0000 0.3548 0.6524 0.9018 1.0000\n O O52 1.0000 0.7434 0.3476 0.9018 1.0000\n O O53 1.0000 0.6452 0.3476 0.0982 1.0000\n O O54 1.0000 0.2566 0.6524 0.0982 1.0000\n O O55 1.0000 0.8515 0.6510 0.8972 1.0000\n O O56 1.0000 0.2512 0.3490 0.8972 1.0000\n O O57 1.0000 0.1485 0.3490 0.1028 1.0000\n O O58 1.0000 0.7488 0.6510 0.1028 1.0000\n O O59 1.0000 0.5662 0.6610 0.0000 1.0000\n O O60 1.0000 0.4338 0.3390 0.0000 1.0000\n Zn Zn1 1.0000 0.4419 0.6093 0.8376 1.0000\n" + }, + { + "action_prompt": "Insert Rg between atoms at indices 10 and 33 that are 3.2300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Sn2H10C8N2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2H10C8N2O13\n_chemical_formula_sum 'Sn4 H20 C16 N4 O26'\n_cell_volume 878.3285\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.1176 0.7924 0.0881 1\n Sn Sn1 1 0.8824 0.7924 0.4119 1\n Sn Sn2 1 0.8824 0.2076 0.9119 1\n Sn Sn3 1 0.1176 0.2076 0.5881 1\n H H4 1 0.6552 0.9344 0.1846 1\n H H5 1 0.3448 0.9344 0.3154 1\n H H6 1 0.3448 0.0656 0.8154 1\n H H7 1 0.6552 0.0656 0.6846 1\n H H8 1 0.4833 0.8786 0.1409 1\n H H9 1 0.5167 0.8786 0.3591 1\n H H10 1 0.5167 0.1214 0.8591 1\n H H11 1 0.4833 0.1214 0.6409 1\n H H12 1 0.5355 0.1430 0.1474 1\n H H13 1 0.4645 0.1430 0.3526 1\n H H14 1 0.4645 0.8570 0.8526 1\n H H15 1 0.5355 0.8570 0.6474 1\n H H16 1 0.6543 0.0663 0.0322 1\n H H17 1 0.3457 0.0663 0.4678 1\n H H18 1 0.3457 0.9337 0.9678 1\n H H19 1 0.6543 0.9337 0.5322 1\n H H20 1 0.5920 0.7952 0.0251 1\n H H21 1 0.4080 0.7952 0.4749 1\n H H22 1 0.4080 0.2048 0.9749 1\n H H23 1 0.5920 0.2048 0.5251 1\n C C24 1 0.2527 0.3380 0.1294 1\n C C25 1 0.7473 0.3380 0.3706 1\n C C26 1 0.7473 0.6620 0.8706 1\n C C27 1 0.2527 0.6620 0.6294 1\n C C28 1 0.3772 0.4921 0.1341 1\n C C29 1 0.6228 0.4921 0.3659 1\n C C30 1 0.6228 0.5079 0.8659 1\n C C31 1 0.3772 0.5079 0.6341 1\n C C32 1 0.0752 0.7725 0.2857 1\n C C33 1 0.9248 0.7725 0.2143 1\n C C34 1 0.9248 0.2275 0.7143 1\n C C35 1 0.0752 0.2275 0.7857 1\n C C36 1 0.5687 0.9644 0.0367 1\n C C37 1 0.4313 0.9644 0.4633 1\n C C38 1 0.4313 0.0356 0.9633 1\n C C39 1 0.5687 0.0356 0.5367 1\n N N40 1 0.5613 0.9829 0.1348 1\n N N41 1 0.4387 0.9829 0.3652 1\n N N42 1 0.4387 0.0171 0.8652 1\n N N43 1 0.5613 0.0171 0.6348 1\n O O44 1 0.3500 0.6974 0.1328 1\n O O45 1 0.6500 0.6974 0.3672 1\n O O46 1 0.6500 0.3026 0.8672 1\n O O47 1 0.3500 0.3026 0.6328 1\n O O48 1 0.1322 0.4264 0.1095 1\n O O49 1 0.8678 0.4264 0.3905 1\n O O50 1 0.8678 0.5736 0.8905 1\n O O51 1 0.1322 0.5736 0.6095 1\n O O52 1 0.2789 0.1402 0.1439 1\n O O53 1 0.7211 0.1402 0.3561 1\n O O54 1 0.7211 0.8598 0.8561 1\n O O55 1 0.2789 0.8598 0.6439 1\n O O56 1 0.4911 0.4158 0.1370 1\n O O57 1 0.5089 0.4158 0.3630 1\n O O58 1 0.5089 0.5842 0.8630 1\n O O59 1 0.4911 0.5842 0.6370 1\n O O60 1 0.1726 0.7928 0.2499 1\n O O61 1 0.8274 0.7928 0.2501 1\n O O62 1 0.8274 0.2072 0.7501 1\n O O63 1 0.1726 0.2072 0.7499 1\n O O64 1 0.9066 0.7570 0.1264 1\n O O65 1 0.0934 0.7570 0.3736 1\n O O66 1 0.0934 0.2430 0.8736 1\n O O67 1 0.9066 0.2430 0.6264 1\n O O68 1 0.0000 0.2338 0.2500 1\n O O69 1 0.0000 0.7662 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4H20C16N4O26Rg\n_chemical_formula_sum \"Sn4 H20 C16 N4 O26 Rg1\"\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.1176 0.7924 0.0881 1.0000\n Sn Sn2 1.0000 0.8824 0.7924 0.4119 1.0000\n Sn Sn3 1.0000 0.8824 0.2076 0.9119 1.0000\n Sn Sn4 1.0000 0.1176 0.2076 0.5881 1.0000\n H H1 1.0000 0.6552 0.9344 0.1846 1.0000\n H H2 1.0000 0.3448 0.9344 0.3154 1.0000\n H H3 1.0000 0.3448 0.0656 0.8154 1.0000\n H H4 1.0000 0.6552 0.0656 0.6846 1.0000\n H H5 1.0000 0.4833 0.8786 0.1409 1.0000\n H H6 1.0000 0.5167 0.8786 0.3591 1.0000\n H H7 1.0000 0.5167 0.1214 0.8591 1.0000\n H H8 1.0000 0.4833 0.1214 0.6409 1.0000\n H H9 1.0000 0.5355 0.1430 0.1474 1.0000\n H H10 1.0000 0.4645 0.1430 0.3526 1.0000\n H H11 1.0000 0.4645 0.8570 0.8526 1.0000\n H H12 1.0000 0.5355 0.8570 0.6474 1.0000\n H H13 1.0000 0.6543 0.0663 0.0322 1.0000\n H H14 1.0000 0.3457 0.0663 0.4678 1.0000\n H H15 1.0000 0.3457 0.9337 0.9678 1.0000\n H H16 1.0000 0.6543 0.9337 0.5322 1.0000\n H H17 1.0000 0.5920 0.7952 0.0251 1.0000\n H H18 1.0000 0.4080 0.7952 0.4749 1.0000\n H H19 1.0000 0.4080 0.2048 0.9749 1.0000\n H H20 1.0000 0.5920 0.2048 0.5251 1.0000\n C C1 1.0000 0.2527 0.3380 0.1294 1.0000\n C C2 1.0000 0.7473 0.3380 0.3706 1.0000\n C C3 1.0000 0.7473 0.6620 0.8706 1.0000\n C C4 1.0000 0.2527 0.6620 0.6294 1.0000\n C C5 1.0000 0.3772 0.4921 0.1341 1.0000\n C C6 1.0000 0.6228 0.4921 0.3659 1.0000\n C C7 1.0000 0.6228 0.5079 0.8659 1.0000\n C C8 1.0000 0.3772 0.5079 0.6341 1.0000\n C C9 1.0000 0.0752 0.7725 0.2857 1.0000\n C C10 1.0000 0.9248 0.7725 0.2143 1.0000\n C C11 1.0000 0.9248 0.2275 0.7143 1.0000\n C C12 1.0000 0.0752 0.2275 0.7857 1.0000\n C C13 1.0000 0.5687 0.9644 0.0367 1.0000\n C C14 1.0000 0.4313 0.9644 0.4633 1.0000\n C C15 1.0000 0.4313 0.0356 0.9633 1.0000\n C C16 1.0000 0.5687 0.0356 0.5367 1.0000\n N N1 1.0000 0.5613 0.9829 0.1348 1.0000\n N N2 1.0000 0.4387 0.9829 0.3652 1.0000\n N N3 1.0000 0.4387 0.0171 0.8652 1.0000\n N N4 1.0000 0.5613 0.0171 0.6348 1.0000\n O O1 1.0000 0.3500 0.6974 0.1328 1.0000\n O O2 1.0000 0.6500 0.6974 0.3672 1.0000\n O O3 1.0000 0.6500 0.3026 0.8672 1.0000\n O O4 1.0000 0.3500 0.3026 0.6328 1.0000\n O O5 1.0000 0.1322 0.4264 0.1095 1.0000\n O O6 1.0000 0.8678 0.4264 0.3905 1.0000\n O O7 1.0000 0.8678 0.5736 0.8905 1.0000\n O O8 1.0000 0.1322 0.5736 0.6095 1.0000\n O O9 1.0000 0.2789 0.1402 0.1439 1.0000\n O O10 1.0000 0.7211 0.1402 0.3561 1.0000\n O O11 1.0000 0.7211 0.8598 0.8561 1.0000\n O O12 1.0000 0.2789 0.8598 0.6439 1.0000\n O O13 1.0000 0.4911 0.4158 0.1370 1.0000\n O O14 1.0000 0.5089 0.4158 0.3630 1.0000\n O O15 1.0000 0.5089 0.5842 0.8630 1.0000\n O O16 1.0000 0.4911 0.5842 0.6370 1.0000\n O O17 1.0000 0.1726 0.7928 0.2499 1.0000\n O O18 1.0000 0.8274 0.7928 0.2501 1.0000\n O O19 1.0000 0.8274 0.2072 0.7501 1.0000\n O O20 1.0000 0.1726 0.2072 0.7499 1.0000\n O O21 1.0000 0.9066 0.7570 0.1264 1.0000\n O O22 1.0000 0.0934 0.7570 0.3736 1.0000\n O O23 1.0000 0.0934 0.2430 0.8736 1.0000\n O O24 1.0000 0.9066 0.2430 0.6264 1.0000\n O O25 1.0000 0.0000 0.2338 0.2500 1.0000\n O O26 1.0000 0.0000 0.7662 0.7500 1.0000\n Rg Rg1 1.0000 0.6236 0.2920 0.6902 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 37 and 44 that are 1.9500 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu3Ag5(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ag5(PO4)4\n_chemical_formula_sum 'Cu6 Ag10 P8 O32'\n_cell_volume 711.6741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5000 0.0000 0.5000 1\n Cu Cu1 1 0.0000 0.5000 0.0000 1\n Cu Cu2 1 0.8252 0.3782 0.5245 1\n Cu Cu3 1 0.6218 0.1748 0.9755 1\n Cu Cu4 1 0.1748 0.6218 0.4755 1\n Cu Cu5 1 0.3782 0.8252 0.0245 1\n Ag Ag6 1 0.7273 0.2727 0.7500 1\n Ag Ag7 1 0.2727 0.7273 0.2500 1\n Ag Ag8 1 0.5854 0.1447 0.6221 1\n Ag Ag9 1 0.8553 0.4146 0.8779 1\n Ag Ag10 1 0.4146 0.8553 0.3779 1\n Ag Ag11 1 0.1447 0.5854 0.1221 1\n Ag Ag12 1 0.4312 0.9215 0.7504 1\n Ag Ag13 1 0.0785 0.5688 0.7496 1\n Ag Ag14 1 0.5688 0.0785 0.2496 1\n Ag Ag15 1 0.9215 0.4312 0.2504 1\n P P16 1 0.5164 0.0492 0.8791 1\n P P17 1 0.9508 0.4836 0.6209 1\n P P18 1 0.4836 0.9508 0.1209 1\n P P19 1 0.0492 0.5164 0.3791 1\n P P20 1 0.1963 0.8195 0.8977 1\n P P21 1 0.1805 0.8037 0.6023 1\n P P22 1 0.8037 0.1805 0.1023 1\n P P23 1 0.8195 0.1963 0.3977 1\n O O24 1 0.6386 0.7998 0.9500 1\n O O25 1 0.2002 0.3614 0.5500 1\n O O26 1 0.3614 0.2002 0.0500 1\n O O27 1 0.7998 0.6386 0.4500 1\n O O28 1 0.6402 0.0994 0.8770 1\n O O29 1 0.9006 0.3598 0.6230 1\n O O30 1 0.3598 0.9006 0.1230 1\n O O31 1 0.0994 0.6402 0.3770 1\n O O32 1 0.1995 0.3023 0.9019 1\n O O33 1 0.6977 0.8005 0.5981 1\n O O34 1 0.8005 0.6977 0.0981 1\n O O35 1 0.3023 0.1995 0.4019 1\n O O36 1 0.5869 0.9883 0.7883 1\n O O37 1 0.0117 0.4131 0.7117 1\n O O38 1 0.4131 0.0117 0.2117 1\n O O39 1 0.9883 0.5869 0.2883 1\n O O40 1 0.8857 0.1230 0.9050 1\n O O41 1 0.8770 0.1143 0.5950 1\n O O42 1 0.1143 0.8770 0.0950 1\n O O43 1 0.1230 0.8857 0.4050 1\n O O44 1 0.3595 0.8008 0.9228 1\n O O45 1 0.1992 0.6405 0.5772 1\n O O46 1 0.6405 0.1992 0.0772 1\n O O47 1 0.8008 0.3595 0.4228 1\n O O48 1 0.2193 0.6266 0.9560 1\n O O49 1 0.3734 0.7807 0.5440 1\n O O50 1 0.7807 0.3734 0.0440 1\n O O51 1 0.6266 0.2193 0.4560 1\n O O52 1 0.3068 0.7718 0.8017 1\n O O53 1 0.2282 0.6932 0.6983 1\n O O54 1 0.6932 0.2282 0.1983 1\n O O55 1 0.7718 0.3068 0.3017 1\n", + "output": "data_image0\n_chemical_formula_structural Cu6Ag10P8O32Hg\n_chemical_formula_sum \"Cu6 Ag10 P8 O32 Hg1\"\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.8252 0.3782 0.5245 1.0000\n Cu Cu4 1.0000 0.6218 0.1748 0.9755 1.0000\n Cu Cu5 1.0000 0.1748 0.6218 0.4755 1.0000\n Cu Cu6 1.0000 0.3782 0.8252 0.0245 1.0000\n Ag Ag1 1.0000 0.7273 0.2727 0.7500 1.0000\n Ag Ag2 1.0000 0.2727 0.7273 0.2500 1.0000\n Ag Ag3 1.0000 0.5854 0.1447 0.6221 1.0000\n Ag Ag4 1.0000 0.8553 0.4146 0.8779 1.0000\n Ag Ag5 1.0000 0.4146 0.8553 0.3779 1.0000\n Ag Ag6 1.0000 0.1447 0.5854 0.1221 1.0000\n Ag Ag7 1.0000 0.4312 0.9215 0.7504 1.0000\n Ag Ag8 1.0000 0.0785 0.5688 0.7496 1.0000\n Ag Ag9 1.0000 0.5688 0.0785 0.2496 1.0000\n Ag Ag10 1.0000 0.9215 0.4312 0.2504 1.0000\n P P1 1.0000 0.5164 0.0492 0.8791 1.0000\n P P2 1.0000 0.9508 0.4836 0.6209 1.0000\n P P3 1.0000 0.4836 0.9508 0.1209 1.0000\n P P4 1.0000 0.0492 0.5164 0.3791 1.0000\n P P5 1.0000 0.1963 0.8195 0.8977 1.0000\n P P6 1.0000 0.1805 0.8037 0.6023 1.0000\n P P7 1.0000 0.8037 0.1805 0.1023 1.0000\n P P8 1.0000 0.8195 0.1963 0.3977 1.0000\n O O1 1.0000 0.6386 0.7998 0.9500 1.0000\n O O2 1.0000 0.2002 0.3614 0.5500 1.0000\n O O3 1.0000 0.3614 0.2002 0.0500 1.0000\n O O4 1.0000 0.7998 0.6386 0.4500 1.0000\n O O5 1.0000 0.6402 0.0994 0.8770 1.0000\n O O6 1.0000 0.9006 0.3598 0.6230 1.0000\n O O7 1.0000 0.3598 0.9006 0.1230 1.0000\n O O8 1.0000 0.0994 0.6402 0.3770 1.0000\n O O9 1.0000 0.1995 0.3023 0.9019 1.0000\n O O10 1.0000 0.6977 0.8005 0.5981 1.0000\n O O11 1.0000 0.8005 0.6977 0.0981 1.0000\n O O12 1.0000 0.3023 0.1995 0.4019 1.0000\n O O13 1.0000 0.5869 0.9883 0.7883 1.0000\n O O14 1.0000 0.0117 0.4131 0.7117 1.0000\n O O15 1.0000 0.4131 0.0117 0.2117 1.0000\n O O16 1.0000 0.9883 0.5869 0.2883 1.0000\n O O17 1.0000 0.8857 0.1230 0.9050 1.0000\n O O18 1.0000 0.8770 0.1143 0.5950 1.0000\n O O19 1.0000 0.1143 0.8770 0.0950 1.0000\n O O20 1.0000 0.1230 0.8857 0.4050 1.0000\n O O21 1.0000 0.3595 0.8008 0.9228 1.0000\n O O22 1.0000 0.1992 0.6405 0.5772 1.0000\n O O23 1.0000 0.6405 0.1992 0.0772 1.0000\n O O24 1.0000 0.8008 0.3595 0.4228 1.0000\n O O25 1.0000 0.2193 0.6266 0.9560 1.0000\n O O26 1.0000 0.3734 0.7807 0.5440 1.0000\n O O27 1.0000 0.7807 0.3734 0.0440 1.0000\n O O28 1.0000 0.6266 0.2193 0.4560 1.0000\n O O29 1.0000 0.3068 0.7718 0.8017 1.0000\n O O30 1.0000 0.2282 0.6932 0.6983 1.0000\n O O31 1.0000 0.6932 0.2282 0.1983 1.0000\n O O32 1.0000 0.7718 0.3068 0.3017 1.0000\n Hg Hg1 1.0000 0.0895 0.4998 0.7589 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 42 and 16 that are 4.8700 Å from 42 in the cif file.", + "input": "# generated using pymatgen\ndata_K3Mg18Sn11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3Mg18Sn11\n_chemical_formula_sum 'K6 Mg36 Sn22'\n_cell_volume 1712.9328\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6666 0.3333 0.0827 1\n K K1 1 0.3334 0.6667 0.5827 1\n K K2 1 0.3334 0.6667 0.9173 1\n K K3 1 0.6666 0.3333 0.4173 1\n K K4 1 0.3334 0.6667 0.2500 1\n K K5 1 0.6666 0.3333 0.7500 1\n Mg Mg6 1 0.1098 0.8545 0.2500 1\n Mg Mg7 1 0.1455 0.2553 0.2500 1\n Mg Mg8 1 0.7447 0.8902 0.2500 1\n Mg Mg9 1 0.8902 0.1455 0.7500 1\n Mg Mg10 1 0.8545 0.7447 0.7500 1\n Mg Mg11 1 0.2553 0.1098 0.7500 1\n Mg Mg12 1 0.8529 0.7311 0.0836 1\n Mg Mg13 1 0.2689 0.1218 0.0836 1\n Mg Mg14 1 0.8782 0.1471 0.0836 1\n Mg Mg15 1 0.1471 0.2689 0.5836 1\n Mg Mg16 1 0.7311 0.8782 0.5836 1\n Mg Mg17 1 0.1218 0.8529 0.5836 1\n Mg Mg18 1 0.1471 0.2689 0.9164 1\n Mg Mg19 1 0.7311 0.8782 0.9164 1\n Mg Mg20 1 0.1218 0.8529 0.9164 1\n Mg Mg21 1 0.8529 0.7311 0.4164 1\n Mg Mg22 1 0.2689 0.1218 0.4164 1\n Mg Mg23 1 0.8782 0.1471 0.4164 1\n Mg Mg24 1 0.6265 0.5673 0.2500 1\n Mg Mg25 1 0.4327 0.0591 0.2500 1\n Mg Mg26 1 0.9409 0.3735 0.2500 1\n Mg Mg27 1 0.3735 0.4327 0.7500 1\n Mg Mg28 1 0.5673 0.9409 0.7500 1\n Mg Mg29 1 0.0591 0.6265 0.7500 1\n Mg Mg30 1 0.0570 0.6230 0.0837 1\n Mg Mg31 1 0.3770 0.4340 0.0837 1\n Mg Mg32 1 0.5660 0.9430 0.0837 1\n Mg Mg33 1 0.9430 0.3770 0.5837 1\n Mg Mg34 1 0.6230 0.5660 0.5837 1\n Mg Mg35 1 0.4340 0.0570 0.5837 1\n Mg Mg36 1 0.9430 0.3770 0.9163 1\n Mg Mg37 1 0.6230 0.5660 0.9163 1\n Mg Mg38 1 0.4340 0.0570 0.9163 1\n Mg Mg39 1 0.0570 0.6230 0.4163 1\n Mg Mg40 1 0.3770 0.4340 0.4163 1\n Mg Mg41 1 0.5660 0.9430 0.4163 1\n Sn Sn42 1 0.0000 0.0000 0.1402 1\n Sn Sn43 1 1.0000 -0.0000 0.6402 1\n Sn Sn44 1 1.0000 -0.0000 0.8598 1\n Sn Sn45 1 0.0000 0.0000 0.3598 1\n Sn Sn46 1 0.2959 0.8868 0.0840 1\n Sn Sn47 1 0.1132 0.4092 0.0840 1\n Sn Sn48 1 0.5908 0.7041 0.0840 1\n Sn Sn49 1 0.7041 0.1132 0.5840 1\n Sn Sn50 1 0.8868 0.5908 0.5840 1\n Sn Sn51 1 0.4092 0.2959 0.5840 1\n Sn Sn52 1 0.7041 0.1132 0.9160 1\n Sn Sn53 1 0.8868 0.5908 0.9160 1\n Sn Sn54 1 0.4092 0.2959 0.9160 1\n Sn Sn55 1 0.2959 0.8868 0.4160 1\n Sn Sn56 1 0.1132 0.4092 0.4160 1\n Sn Sn57 1 0.5908 0.7041 0.4160 1\n Sn Sn58 1 0.8859 0.5854 0.2500 1\n Sn Sn59 1 0.4146 0.3005 0.2500 1\n Sn Sn60 1 0.6995 0.1141 0.2500 1\n Sn Sn61 1 0.1141 0.4146 0.7500 1\n Sn Sn62 1 0.5854 0.6995 0.7500 1\n Sn Sn63 1 0.3005 0.8859 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural K6Mg36Sn22Rn\n_chemical_formula_sum \"K6 Mg36 Sn22 Rn1\"\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6666 0.3333 0.0827 1.0000\n K K2 1.0000 0.3334 0.6667 0.5827 1.0000\n K K3 1.0000 0.3334 0.6667 0.9173 1.0000\n K K4 1.0000 0.6666 0.3333 0.4173 1.0000\n K K5 1.0000 0.3334 0.6667 0.2500 1.0000\n K K6 1.0000 0.6666 0.3333 0.7500 1.0000\n Mg Mg1 1.0000 0.1098 0.8545 0.2500 1.0000\n Mg Mg2 1.0000 0.1455 0.2553 0.2500 1.0000\n Mg Mg3 1.0000 0.7447 0.8902 0.2500 1.0000\n Mg Mg4 1.0000 0.8902 0.1455 0.7500 1.0000\n Mg Mg5 1.0000 0.8545 0.7447 0.7500 1.0000\n Mg Mg6 1.0000 0.2553 0.1098 0.7500 1.0000\n Mg Mg7 1.0000 0.8529 0.7311 0.0836 1.0000\n Mg Mg8 1.0000 0.2689 0.1218 0.0836 1.0000\n Mg Mg9 1.0000 0.8782 0.1471 0.0836 1.0000\n Mg Mg10 1.0000 0.1471 0.2689 0.5836 1.0000\n Mg Mg11 1.0000 0.7311 0.8782 0.5836 1.0000\n Mg Mg12 1.0000 0.1218 0.8529 0.5836 1.0000\n Mg Mg13 1.0000 0.1471 0.2689 0.9164 1.0000\n Mg Mg14 1.0000 0.7311 0.8782 0.9164 1.0000\n Mg Mg15 1.0000 0.1218 0.8529 0.9164 1.0000\n Mg Mg16 1.0000 0.8529 0.7311 0.4164 1.0000\n Mg Mg17 1.0000 0.2689 0.1218 0.4164 1.0000\n Mg Mg18 1.0000 0.8782 0.1471 0.4164 1.0000\n Mg Mg19 1.0000 0.6265 0.5673 0.2500 1.0000\n Mg Mg20 1.0000 0.4327 0.0591 0.2500 1.0000\n Mg Mg21 1.0000 0.9409 0.3735 0.2500 1.0000\n Mg Mg22 1.0000 0.3735 0.4327 0.7500 1.0000\n Mg Mg23 1.0000 0.5673 0.9409 0.7500 1.0000\n Mg Mg24 1.0000 0.0591 0.6265 0.7500 1.0000\n Mg Mg25 1.0000 0.0570 0.6230 0.0837 1.0000\n Mg Mg26 1.0000 0.3770 0.4340 0.0837 1.0000\n Mg Mg27 1.0000 0.5660 0.9430 0.0837 1.0000\n Mg Mg28 1.0000 0.9430 0.3770 0.5837 1.0000\n Mg Mg29 1.0000 0.6230 0.5660 0.5837 1.0000\n Mg Mg30 1.0000 0.4340 0.0570 0.5837 1.0000\n Mg Mg31 1.0000 0.9430 0.3770 0.9163 1.0000\n Mg Mg32 1.0000 0.6230 0.5660 0.9163 1.0000\n Mg Mg33 1.0000 0.4340 0.0570 0.9163 1.0000\n Mg Mg34 1.0000 0.0570 0.6230 0.4163 1.0000\n Mg Mg35 1.0000 0.3770 0.4340 0.4163 1.0000\n Mg Mg36 1.0000 0.5660 0.9430 0.4163 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.1402 1.0000\n Sn Sn2 1.0000 1.0000 1.0000 0.6402 1.0000\n Sn Sn3 1.0000 1.0000 1.0000 0.8598 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.3598 1.0000\n Sn Sn5 1.0000 0.2959 0.8868 0.0840 1.0000\n Sn Sn6 1.0000 0.1132 0.4092 0.0840 1.0000\n Sn Sn7 1.0000 0.5908 0.7041 0.0840 1.0000\n Sn Sn8 1.0000 0.7041 0.1132 0.5840 1.0000\n Sn Sn9 1.0000 0.8868 0.5908 0.5840 1.0000\n Sn Sn10 1.0000 0.4092 0.2959 0.5840 1.0000\n Sn Sn11 1.0000 0.7041 0.1132 0.9160 1.0000\n Sn Sn12 1.0000 0.8868 0.5908 0.9160 1.0000\n Sn Sn13 1.0000 0.4092 0.2959 0.9160 1.0000\n Sn Sn14 1.0000 0.2959 0.8868 0.4160 1.0000\n Sn Sn15 1.0000 0.1132 0.4092 0.4160 1.0000\n Sn Sn16 1.0000 0.5908 0.7041 0.4160 1.0000\n Sn Sn17 1.0000 0.8859 0.5854 0.2500 1.0000\n Sn Sn18 1.0000 0.4146 0.3005 0.2500 1.0000\n Sn Sn19 1.0000 0.6995 0.1141 0.2500 1.0000\n Sn Sn20 1.0000 0.1141 0.4146 0.7500 1.0000\n Sn Sn21 1.0000 0.5854 0.6995 0.7500 1.0000\n Sn Sn22 1.0000 0.3005 0.8859 0.7500 1.0000\n Rn Rn1 1.0000 0.3095 0.3718 0.3279 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 43 and 39 that are 0.5100 Å from 43 in the cif file.", + "input": "# generated using pymatgen\ndata_Cs2AsH5O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2AsH5O6\n_chemical_formula_sum 'Cs8 As4 H20 O24'\n_cell_volume 855.5400\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2589 0.7554 0.2335 1\n Cs Cs1 1 0.7411 0.7446 0.7335 1\n Cs Cs2 1 0.7411 0.2446 0.7665 1\n Cs Cs3 1 0.2589 0.2554 0.2665 1\n Cs Cs4 1 0.7500 0.7535 0.4169 1\n Cs Cs5 1 0.2500 0.7465 0.9169 1\n Cs Cs6 1 0.2500 0.2465 0.5831 1\n Cs Cs7 1 0.7500 0.2535 0.0831 1\n As As8 1 0.7454 0.2364 0.3590 1\n As As9 1 0.2546 0.2636 0.8590 1\n As As10 1 0.2546 0.7636 0.6410 1\n As As11 1 0.7454 0.7364 0.1410 1\n H H12 1 0.1482 0.9484 0.0817 1\n H H13 1 0.8518 0.5516 0.5817 1\n H H14 1 0.8518 0.0516 0.9183 1\n H H15 1 0.1482 0.4484 0.4183 1\n H H16 1 0.3486 0.0488 0.4168 1\n H H17 1 0.6514 0.4512 0.9168 1\n H H18 1 0.6514 0.9512 0.5832 1\n H H19 1 0.3486 0.5488 0.0832 1\n H H20 1 0.7758 0.4828 0.2656 1\n H H21 1 0.2242 0.0172 0.7656 1\n H H22 1 0.2242 0.5172 0.7344 1\n H H23 1 0.7758 0.9828 0.2344 1\n H H24 1 0.1791 0.8748 0.4674 1\n H H25 1 0.8209 0.6252 0.9674 1\n H H26 1 0.8209 0.1252 0.5326 1\n H H27 1 0.1791 0.3748 0.0326 1\n H H28 1 0.3158 0.1224 0.0299 1\n H H29 1 0.6842 0.3776 0.5299 1\n H H30 1 0.6842 0.8776 0.9701 1\n H H31 1 0.3158 0.6224 0.4701 1\n O O32 1 0.8661 0.4424 0.2921 1\n O O33 1 0.1339 0.0576 0.7921 1\n O O34 1 0.1339 0.5576 0.7079 1\n O O35 1 0.8661 0.9424 0.2079 1\n O O36 1 0.5709 0.2454 0.4228 1\n O O37 1 0.4291 0.2546 0.9228 1\n O O38 1 0.4291 0.7546 0.5772 1\n O O39 1 0.5709 0.7454 0.0772 1\n O O40 1 0.6516 0.0618 0.2804 1\n O O41 1 0.3484 0.4382 0.7804 1\n O O42 1 0.3484 0.9382 0.7196 1\n O O43 1 0.6516 0.5618 0.2196 1\n O O44 1 0.9258 0.2417 0.4238 1\n O O45 1 0.0742 0.2583 0.9238 1\n O O46 1 0.0742 0.7583 0.5762 1\n O O47 1 0.9258 0.7417 0.0762 1\n O O48 1 0.2101 0.9496 0.4103 1\n O O49 1 0.7899 0.5504 0.9103 1\n O O50 1 0.7899 0.0504 0.5897 1\n O O51 1 0.2101 0.4496 0.0897 1\n O O52 1 0.2869 0.0474 0.0865 1\n O O53 1 0.7131 0.4526 0.5865 1\n O O54 1 0.7131 0.9526 0.9135 1\n O O55 1 0.2869 0.5474 0.4135 1\n", + "output": "data_image0\n_chemical_formula_structural Cs8As4H20O24Er\n_chemical_formula_sum \"Cs8 As4 H20 O24 Er1\"\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2589 0.7554 0.2335 1.0000\n Cs Cs2 1.0000 0.7411 0.7446 0.7335 1.0000\n Cs Cs3 1.0000 0.7411 0.2446 0.7665 1.0000\n Cs Cs4 1.0000 0.2589 0.2554 0.2665 1.0000\n Cs Cs5 1.0000 0.7500 0.7535 0.4169 1.0000\n Cs Cs6 1.0000 0.2500 0.7465 0.9169 1.0000\n Cs Cs7 1.0000 0.2500 0.2465 0.5831 1.0000\n Cs Cs8 1.0000 0.7500 0.2535 0.0831 1.0000\n As As1 1.0000 0.7454 0.2364 0.3590 1.0000\n As As2 1.0000 0.2546 0.2636 0.8590 1.0000\n As As3 1.0000 0.2546 0.7636 0.6410 1.0000\n As As4 1.0000 0.7454 0.7364 0.1410 1.0000\n H H1 1.0000 0.1482 0.9484 0.0817 1.0000\n H H2 1.0000 0.8518 0.5516 0.5817 1.0000\n H H3 1.0000 0.8518 0.0516 0.9183 1.0000\n H H4 1.0000 0.1482 0.4484 0.4183 1.0000\n H H5 1.0000 0.3486 0.0488 0.4168 1.0000\n H H6 1.0000 0.6514 0.4512 0.9168 1.0000\n H H7 1.0000 0.6514 0.9512 0.5832 1.0000\n H H8 1.0000 0.3486 0.5488 0.0832 1.0000\n H H9 1.0000 0.7758 0.4828 0.2656 1.0000\n H H10 1.0000 0.2242 0.0172 0.7656 1.0000\n H H11 1.0000 0.2242 0.5172 0.7344 1.0000\n H H12 1.0000 0.7758 0.9828 0.2344 1.0000\n H H13 1.0000 0.1791 0.8748 0.4674 1.0000\n H H14 1.0000 0.8209 0.6252 0.9674 1.0000\n H H15 1.0000 0.8209 0.1252 0.5326 1.0000\n H H16 1.0000 0.1791 0.3748 0.0326 1.0000\n H H17 1.0000 0.3158 0.1224 0.0299 1.0000\n H H18 1.0000 0.6842 0.3776 0.5299 1.0000\n H H19 1.0000 0.6842 0.8776 0.9701 1.0000\n H H20 1.0000 0.3158 0.6224 0.4701 1.0000\n O O1 1.0000 0.8661 0.4424 0.2921 1.0000\n O O2 1.0000 0.1339 0.0576 0.7921 1.0000\n O O3 1.0000 0.1339 0.5576 0.7079 1.0000\n O O4 1.0000 0.8661 0.9424 0.2079 1.0000\n O O5 1.0000 0.5709 0.2454 0.4228 1.0000\n O O6 1.0000 0.4291 0.2546 0.9228 1.0000\n O O7 1.0000 0.4291 0.7546 0.5772 1.0000\n O O8 1.0000 0.5709 0.7454 0.0772 1.0000\n O O9 1.0000 0.6516 0.0618 0.2804 1.0000\n O O10 1.0000 0.3484 0.4382 0.7804 1.0000\n O O11 1.0000 0.3484 0.9382 0.7196 1.0000\n O O12 1.0000 0.6516 0.5618 0.2196 1.0000\n O O13 1.0000 0.9258 0.2417 0.4238 1.0000\n O O14 1.0000 0.0742 0.2583 0.9238 1.0000\n O O15 1.0000 0.0742 0.7583 0.5762 1.0000\n O O16 1.0000 0.9258 0.7417 0.0762 1.0000\n O O17 1.0000 0.2101 0.9496 0.4103 1.0000\n O O18 1.0000 0.7899 0.5504 0.9103 1.0000\n O O19 1.0000 0.7899 0.0504 0.5897 1.0000\n O O20 1.0000 0.2101 0.4496 0.0897 1.0000\n O O21 1.0000 0.2869 0.0474 0.0865 1.0000\n O O22 1.0000 0.7131 0.4526 0.5865 1.0000\n O O23 1.0000 0.7131 0.9526 0.9135 1.0000\n O O24 1.0000 0.2869 0.5474 0.4135 1.0000\n Er Er1 1.0000 0.6372 0.5947 0.1941 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 25 and 14 that are 5.9700 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_U6Fe30P19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U6Fe30P19\n_chemical_formula_sum 'U6 Fe30 P19'\n_cell_volume 667.1188\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0995 0.0000 0.7063 1\n U U1 1 0.2938 0.0000 0.3934 1\n U U2 1 0.6067 0.0000 0.9006 1\n U U3 1 0.3945 0.5000 0.0988 1\n U U4 1 0.9011 0.5000 0.2957 1\n U U5 1 0.7042 0.5000 0.6053 1\n Fe Fe6 1 0.5355 0.0000 0.0760 1\n Fe Fe7 1 0.9240 0.0000 0.4595 1\n Fe Fe8 1 0.5405 0.0000 0.4645 1\n Fe Fe9 1 0.0290 0.0000 0.8911 1\n Fe Fe10 1 0.1089 0.0000 0.1381 1\n Fe Fe11 1 0.8626 0.0000 0.9708 1\n Fe Fe12 1 0.4159 0.0000 0.2639 1\n Fe Fe13 1 0.7361 0.0000 0.1521 1\n Fe Fe14 1 0.8480 0.0000 0.5840 1\n Fe Fe15 1 0.2307 0.0000 0.9578 1\n Fe Fe16 1 0.0424 0.0000 0.2728 1\n Fe Fe17 1 0.7272 0.0000 0.7695 1\n Fe Fe18 1 0.3492 0.0000 0.7758 1\n Fe Fe19 1 0.2243 0.0000 0.5735 1\n Fe Fe20 1 0.4266 0.0000 0.6508 1\n Fe Fe21 1 0.2695 0.5000 0.2314 1\n Fe Fe22 1 0.7686 0.5000 0.0383 1\n Fe Fe23 1 0.9615 0.5000 0.7302 1\n Fe Fe24 1 0.1598 0.5000 0.0335 1\n Fe Fe25 1 0.9666 0.5000 0.1263 1\n Fe Fe26 1 0.8737 0.5000 0.8403 1\n Fe Fe27 1 0.5726 0.5000 0.3482 1\n Fe Fe28 1 0.6518 0.5000 0.2244 1\n Fe Fe29 1 0.7756 0.5000 0.4274 1\n Fe Fe30 1 0.2640 0.5000 0.8459 1\n Fe Fe31 1 0.1540 0.5000 0.4181 1\n Fe Fe32 1 0.5819 0.5000 0.7359 1\n Fe Fe33 1 0.0756 0.5000 0.5405 1\n Fe Fe34 1 0.4594 0.5000 0.5350 1\n Fe Fe35 1 0.4649 0.5000 0.9244 1\n P P36 1 0.2535 0.0000 0.1242 1\n P P37 1 0.8759 0.0000 0.1294 1\n P P38 1 0.8705 0.0000 0.7463 1\n P P39 1 0.5541 0.0000 0.2371 1\n P P40 1 0.7628 0.0000 0.3170 1\n P P41 1 0.6830 0.0000 0.4457 1\n P P42 1 0.3716 0.0000 0.9362 1\n P P43 1 0.0637 0.0000 0.4354 1\n P P44 1 0.5646 0.0000 0.6284 1\n P P45 1 0.4344 0.5000 0.3715 1\n P P46 1 0.6284 0.5000 0.0630 1\n P P47 1 0.9371 0.5000 0.5656 1\n P P48 1 0.1255 0.5000 0.8706 1\n P P49 1 0.1294 0.5000 0.2550 1\n P P50 1 0.7448 0.5000 0.8743 1\n P P51 1 0.2369 0.5000 0.6822 1\n P P52 1 0.3178 0.5000 0.5547 1\n P P53 1 0.4454 0.5000 0.7632 1\n P P54 1 0.0002 0.5000 0.0001 1\n", + "output": "data_image0\n_chemical_formula_structural U6Fe30P19At\n_chemical_formula_sum \"U6 Fe30 P19 At1\"\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0995 0.0000 0.7063 1.0000\n U U2 1.0000 0.2938 0.0000 0.3934 1.0000\n U U3 1.0000 0.6067 0.0000 0.9006 1.0000\n U U4 1.0000 0.3945 0.5000 0.0988 1.0000\n U U5 1.0000 0.9011 0.5000 0.2957 1.0000\n U U6 1.0000 0.7042 0.5000 0.6053 1.0000\n Fe Fe1 1.0000 0.5355 0.0000 0.0760 1.0000\n Fe Fe2 1.0000 0.9240 0.0000 0.4595 1.0000\n Fe Fe3 1.0000 0.5405 0.0000 0.4645 1.0000\n Fe Fe4 1.0000 0.0290 0.0000 0.8911 1.0000\n Fe Fe5 1.0000 0.1089 0.0000 0.1381 1.0000\n Fe Fe6 1.0000 0.8626 0.0000 0.9708 1.0000\n Fe Fe7 1.0000 0.4159 0.0000 0.2639 1.0000\n Fe Fe8 1.0000 0.7361 0.0000 0.1521 1.0000\n Fe Fe9 1.0000 0.8480 0.0000 0.5840 1.0000\n Fe Fe10 1.0000 0.2307 0.0000 0.9578 1.0000\n Fe Fe11 1.0000 0.0424 0.0000 0.2728 1.0000\n Fe Fe12 1.0000 0.7272 0.0000 0.7695 1.0000\n Fe Fe13 1.0000 0.3492 0.0000 0.7758 1.0000\n Fe Fe14 1.0000 0.2243 0.0000 0.5735 1.0000\n Fe Fe15 1.0000 0.4266 0.0000 0.6508 1.0000\n Fe Fe16 1.0000 0.2695 0.5000 0.2314 1.0000\n Fe Fe17 1.0000 0.7686 0.5000 0.0383 1.0000\n Fe Fe18 1.0000 0.9615 0.5000 0.7302 1.0000\n Fe Fe19 1.0000 0.1598 0.5000 0.0335 1.0000\n Fe Fe20 1.0000 0.9666 0.5000 0.1263 1.0000\n Fe Fe21 1.0000 0.8737 0.5000 0.8403 1.0000\n Fe Fe22 1.0000 0.5726 0.5000 0.3482 1.0000\n Fe Fe23 1.0000 0.6518 0.5000 0.2244 1.0000\n Fe Fe24 1.0000 0.7756 0.5000 0.4274 1.0000\n Fe Fe25 1.0000 0.2640 0.5000 0.8459 1.0000\n Fe Fe26 1.0000 0.1540 0.5000 0.4181 1.0000\n Fe Fe27 1.0000 0.5819 0.5000 0.7359 1.0000\n Fe Fe28 1.0000 0.0756 0.5000 0.5405 1.0000\n Fe Fe29 1.0000 0.4594 0.5000 0.5350 1.0000\n Fe Fe30 1.0000 0.4649 0.5000 0.9244 1.0000\n P P1 1.0000 0.2535 0.0000 0.1242 1.0000\n P P2 1.0000 0.8759 0.0000 0.1294 1.0000\n P P3 1.0000 0.8705 0.0000 0.7463 1.0000\n P P4 1.0000 0.5541 0.0000 0.2371 1.0000\n P P5 1.0000 0.7628 0.0000 0.3170 1.0000\n P P6 1.0000 0.6830 0.0000 0.4457 1.0000\n P P7 1.0000 0.3716 0.0000 0.9362 1.0000\n P P8 1.0000 0.0637 0.0000 0.4354 1.0000\n P P9 1.0000 0.5646 0.0000 0.6284 1.0000\n P P10 1.0000 0.4344 0.5000 0.3715 1.0000\n P P11 1.0000 0.6284 0.5000 0.0630 1.0000\n P P12 1.0000 0.9371 0.5000 0.5656 1.0000\n P P13 1.0000 0.1255 0.5000 0.8706 1.0000\n P P14 1.0000 0.1294 0.5000 0.2550 1.0000\n P P15 1.0000 0.7448 0.5000 0.8743 1.0000\n P P16 1.0000 0.2369 0.5000 0.6822 1.0000\n P P17 1.0000 0.3178 0.5000 0.5547 1.0000\n P P18 1.0000 0.4454 0.5000 0.7632 1.0000\n P P19 1.0000 0.0002 0.5000 0.0001 1.0000\n At At1 1.0000 0.8771 0.1228 0.4716 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 0 and 10 that are 7.0600 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Cs2CrH4F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CrH4F10\n_chemical_formula_sum 'Cs4 Cr2 H8 F20'\n_cell_volume 533.8113\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7835 0.4748 0.8349 1\n Cs Cs1 1 0.7165 0.9748 0.3349 1\n Cs Cs2 1 0.2165 0.5252 0.1651 1\n Cs Cs3 1 0.2835 0.0252 0.6651 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.2960 0.5482 0.7677 1\n H H7 1 0.2040 0.0482 0.2677 1\n H H8 1 0.7040 0.4518 0.2323 1\n H H9 1 0.7960 0.9518 0.7323 1\n H H10 1 0.5967 0.1654 0.0049 1\n H H11 1 0.9033 0.6654 0.5049 1\n H H12 1 0.4033 0.8346 0.9951 1\n H H13 1 0.0967 0.3346 0.4951 1\n F F14 1 0.2606 0.4243 0.4447 1\n F F15 1 0.2394 0.9243 0.9447 1\n F F16 1 0.7394 0.5757 0.5553 1\n F F17 1 0.7606 0.0757 0.0553 1\n F F18 1 0.5355 0.3026 0.5618 1\n F F19 1 0.9645 0.8026 0.0618 1\n F F20 1 0.4645 0.6974 0.4382 1\n F F21 1 0.0355 0.1974 0.9382 1\n F F22 1 0.4108 0.6290 0.6808 1\n F F23 1 0.0892 0.1290 0.1808 1\n F F24 1 0.5892 0.3710 0.3192 1\n F F25 1 0.9108 0.8710 0.8192 1\n F F26 1 0.2257 0.4835 0.8230 1\n F F27 1 0.2743 0.9835 0.3230 1\n F F28 1 0.7743 0.5165 0.1770 1\n F F29 1 0.7257 0.0165 0.6770 1\n F F30 1 0.5050 0.2344 0.9709 1\n F F31 1 0.9950 0.7344 0.4709 1\n F F32 1 0.4950 0.7656 0.0291 1\n F F33 1 0.0050 0.2656 0.5291 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4Cr2H8F20Np\n_chemical_formula_sum \"Cs4 Cr2 H8 F20 Np1\"\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7835 0.4748 0.8349 1.0000\n Cs Cs2 1.0000 0.7165 0.9748 0.3349 1.0000\n Cs Cs3 1.0000 0.2165 0.5252 0.1651 1.0000\n Cs Cs4 1.0000 0.2835 0.0252 0.6651 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.2960 0.5482 0.7677 1.0000\n H H2 1.0000 0.2040 0.0482 0.2677 1.0000\n H H3 1.0000 0.7040 0.4518 0.2323 1.0000\n H H4 1.0000 0.7960 0.9518 0.7323 1.0000\n H H5 1.0000 0.5967 0.1654 0.0049 1.0000\n H H6 1.0000 0.9033 0.6654 0.5049 1.0000\n H H7 1.0000 0.4033 0.8346 0.9951 1.0000\n H H8 1.0000 0.0967 0.3346 0.4951 1.0000\n F F1 1.0000 0.2606 0.4243 0.4447 1.0000\n F F2 1.0000 0.2394 0.9243 0.9447 1.0000\n F F3 1.0000 0.7394 0.5757 0.5553 1.0000\n F F4 1.0000 0.7606 0.0757 0.0553 1.0000\n F F5 1.0000 0.5355 0.3026 0.5618 1.0000\n F F6 1.0000 0.9645 0.8026 0.0618 1.0000\n F F7 1.0000 0.4645 0.6974 0.4382 1.0000\n F F8 1.0000 0.0355 0.1974 0.9382 1.0000\n F F9 1.0000 0.4108 0.6290 0.6808 1.0000\n F F10 1.0000 0.0892 0.1290 0.1808 1.0000\n F F11 1.0000 0.5892 0.3710 0.3192 1.0000\n F F12 1.0000 0.9108 0.8710 0.8192 1.0000\n F F13 1.0000 0.2257 0.4835 0.8230 1.0000\n F F14 1.0000 0.2743 0.9835 0.3230 1.0000\n F F15 1.0000 0.7743 0.5165 0.1770 1.0000\n F F16 1.0000 0.7257 0.0165 0.6770 1.0000\n F F17 1.0000 0.5050 0.2344 0.9709 1.0000\n F F18 1.0000 0.9950 0.7344 0.4709 1.0000\n F F19 1.0000 0.4950 0.7656 0.0291 1.0000\n F F20 1.0000 0.0050 0.2656 0.5291 1.0000\n Np Np1 1.0000 0.6190 0.2023 0.1038 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 64 and 29 that are 2.2200 Å from 64 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu3P8(Se2I)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3P8(Se2I)3\n_chemical_formula_sum 'Cu12 P32 Se24 I12'\n_cell_volume 2206.3130\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.2960 0.9992 0.4981 1\n Cu Cu1 1 0.7960 0.5008 0.0019 1\n Cu Cu2 1 0.7040 0.0008 0.9981 1\n Cu Cu3 1 0.2040 0.4992 0.5019 1\n Cu Cu4 1 0.7040 0.0008 0.5019 1\n Cu Cu5 1 0.2040 0.4992 0.9981 1\n Cu Cu6 1 0.2960 0.9992 0.0019 1\n Cu Cu7 1 0.7960 0.5008 0.4981 1\n Cu Cu8 1 0.0654 0.8808 0.7500 1\n Cu Cu9 1 0.5654 0.6192 0.7500 1\n Cu Cu10 1 0.9346 0.1192 0.2500 1\n Cu Cu11 1 0.4346 0.3808 0.2500 1\n P P12 1 0.0218 0.9953 0.6806 1\n P P13 1 0.5218 0.5047 0.8194 1\n P P14 1 0.9782 0.0047 0.1806 1\n P P15 1 0.4782 0.4953 0.3194 1\n P P16 1 0.9782 0.0047 0.3194 1\n P P17 1 0.4782 0.4953 0.1806 1\n P P18 1 0.0218 0.9953 0.8194 1\n P P19 1 0.5218 0.5047 0.6806 1\n P P20 1 0.1403 0.0556 0.5643 1\n P P21 1 0.6403 0.4444 0.9357 1\n P P22 1 0.8597 0.9444 0.0643 1\n P P23 1 0.3597 0.5556 0.4357 1\n P P24 1 0.8597 0.9444 0.4357 1\n P P25 1 0.3597 0.5556 0.0643 1\n P P26 1 0.1403 0.0556 0.9357 1\n P P27 1 0.6403 0.4444 0.5643 1\n P P28 1 0.8595 0.0553 0.5682 1\n P P29 1 0.3595 0.4447 0.9318 1\n P P30 1 0.1405 0.9447 0.0682 1\n P P31 1 0.6405 0.5553 0.4318 1\n P P32 1 0.1405 0.9447 0.4318 1\n P P33 1 0.6405 0.5553 0.0682 1\n P P34 1 0.8595 0.0553 0.9318 1\n P P35 1 0.3595 0.4447 0.5682 1\n P P36 1 0.0045 0.2392 0.5924 1\n P P37 1 0.5045 0.2608 0.9076 1\n P P38 1 0.9955 0.7608 0.0924 1\n P P39 1 0.4955 0.7392 0.4076 1\n P P40 1 0.9955 0.7608 0.4076 1\n P P41 1 0.4955 0.7392 0.0924 1\n P P42 1 0.0045 0.2392 0.9076 1\n P P43 1 0.5045 0.2608 0.5924 1\n Se Se44 1 0.7927 0.9395 0.6356 1\n Se Se45 1 0.2927 0.5605 0.8644 1\n Se Se46 1 0.2073 0.0605 0.1356 1\n Se Se47 1 0.7073 0.4395 0.3644 1\n Se Se48 1 0.2073 0.0605 0.3644 1\n Se Se49 1 0.7073 0.4395 0.1356 1\n Se Se50 1 0.7927 0.9395 0.8644 1\n Se Se51 1 0.2927 0.5605 0.6356 1\n Se Se52 1 0.0169 0.2210 0.6744 1\n Se Se53 1 0.5169 0.2790 0.8256 1\n Se Se54 1 0.9831 0.7790 0.1744 1\n Se Se55 1 0.4831 0.7210 0.3256 1\n Se Se56 1 0.9831 0.7790 0.3256 1\n Se Se57 1 0.4831 0.7210 0.1744 1\n Se Se58 1 0.0169 0.2210 0.8256 1\n Se Se59 1 0.5169 0.2790 0.6744 1\n Se Se60 1 0.2344 0.9426 0.6293 1\n Se Se61 1 0.7344 0.5574 0.8707 1\n Se Se62 1 0.7656 0.0574 0.1293 1\n Se Se63 1 0.2656 0.4426 0.3707 1\n Se Se64 1 0.7656 0.0574 0.3707 1\n Se Se65 1 0.2656 0.4426 0.1293 1\n Se Se66 1 0.2344 0.9426 0.8707 1\n Se Se67 1 0.7344 0.5574 0.6293 1\n I I68 1 0.5009 0.1887 0.4692 1\n I I69 1 0.0009 0.3113 0.0308 1\n I I70 1 0.4991 0.8113 0.9692 1\n I I71 1 0.9991 0.6887 0.5308 1\n I I72 1 0.4991 0.8113 0.5308 1\n I I73 1 0.9991 0.6887 0.9692 1\n I I74 1 0.5009 0.1887 0.0308 1\n I I75 1 0.0009 0.3113 0.4692 1\n I I76 1 0.9072 0.6508 0.7500 1\n I I77 1 0.4072 0.8492 0.7500 1\n I I78 1 0.0928 0.3492 0.2500 1\n I I79 1 0.5928 0.1508 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Cu12P32Se24I12Pd\n_chemical_formula_sum \"Cu12 P32 Se24 I12 Pd1\"\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.2960 0.9992 0.4981 1.0000\n Cu Cu2 1.0000 0.7960 0.5008 0.0019 1.0000\n Cu Cu3 1.0000 0.7040 0.0008 0.9981 1.0000\n Cu Cu4 1.0000 0.2040 0.4992 0.5019 1.0000\n Cu Cu5 1.0000 0.7040 0.0008 0.5019 1.0000\n Cu Cu6 1.0000 0.2040 0.4992 0.9981 1.0000\n Cu Cu7 1.0000 0.2960 0.9992 0.0019 1.0000\n Cu Cu8 1.0000 0.7960 0.5008 0.4981 1.0000\n Cu Cu9 1.0000 0.0654 0.8808 0.7500 1.0000\n Cu Cu10 1.0000 0.5654 0.6192 0.7500 1.0000\n Cu Cu11 1.0000 0.9347 0.1192 0.2500 1.0000\n Cu Cu12 1.0000 0.4347 0.3808 0.2500 1.0000\n P P1 1.0000 0.0218 0.9953 0.6806 1.0000\n P P2 1.0000 0.5218 0.5047 0.8194 1.0000\n P P3 1.0000 0.9782 0.0047 0.1806 1.0000\n P P4 1.0000 0.4782 0.4953 0.3194 1.0000\n P P5 1.0000 0.9782 0.0047 0.3194 1.0000\n P P6 1.0000 0.4782 0.4953 0.1806 1.0000\n P P7 1.0000 0.0218 0.9953 0.8194 1.0000\n P P8 1.0000 0.5218 0.5047 0.6806 1.0000\n P P9 1.0000 0.1403 0.0556 0.5643 1.0000\n P P10 1.0000 0.6403 0.4444 0.9357 1.0000\n P P11 1.0000 0.8597 0.9444 0.0643 1.0000\n P P12 1.0000 0.3597 0.5556 0.4357 1.0000\n P P13 1.0000 0.8597 0.9444 0.4357 1.0000\n P P14 1.0000 0.3597 0.5556 0.0643 1.0000\n P P15 1.0000 0.1403 0.0556 0.9357 1.0000\n P P16 1.0000 0.6403 0.4444 0.5643 1.0000\n P P17 1.0000 0.8595 0.0553 0.5682 1.0000\n P P18 1.0000 0.3595 0.4447 0.9318 1.0000\n P P19 1.0000 0.1405 0.9447 0.0682 1.0000\n P P20 1.0000 0.6405 0.5553 0.4318 1.0000\n P P21 1.0000 0.1405 0.9447 0.4318 1.0000\n P P22 1.0000 0.6405 0.5553 0.0682 1.0000\n P P23 1.0000 0.8595 0.0553 0.9318 1.0000\n P P24 1.0000 0.3595 0.4447 0.5682 1.0000\n P P25 1.0000 0.0045 0.2392 0.5924 1.0000\n P P26 1.0000 0.5045 0.2608 0.9076 1.0000\n P P27 1.0000 0.9955 0.7608 0.0924 1.0000\n P P28 1.0000 0.4955 0.7392 0.4076 1.0000\n P P29 1.0000 0.9955 0.7608 0.4076 1.0000\n P P30 1.0000 0.4955 0.7392 0.0924 1.0000\n P P31 1.0000 0.0045 0.2392 0.9076 1.0000\n P P32 1.0000 0.5045 0.2608 0.5924 1.0000\n Se Se1 1.0000 0.7927 0.9395 0.6356 1.0000\n Se Se2 1.0000 0.2927 0.5605 0.8644 1.0000\n Se Se3 1.0000 0.2073 0.0605 0.1356 1.0000\n Se Se4 1.0000 0.7073 0.4395 0.3644 1.0000\n Se Se5 1.0000 0.2073 0.0605 0.3644 1.0000\n Se Se6 1.0000 0.7073 0.4395 0.1356 1.0000\n Se Se7 1.0000 0.7927 0.9395 0.8644 1.0000\n Se Se8 1.0000 0.2927 0.5605 0.6356 1.0000\n Se Se9 1.0000 0.0169 0.2210 0.6744 1.0000\n Se Se10 1.0000 0.5169 0.2790 0.8256 1.0000\n Se Se11 1.0000 0.9831 0.7790 0.1744 1.0000\n Se Se12 1.0000 0.4831 0.7210 0.3256 1.0000\n Se Se13 1.0000 0.9831 0.7790 0.3256 1.0000\n Se Se14 1.0000 0.4831 0.7210 0.1744 1.0000\n Se Se15 1.0000 0.0169 0.2210 0.8256 1.0000\n Se Se16 1.0000 0.5169 0.2790 0.6744 1.0000\n Se Se17 1.0000 0.2344 0.9426 0.6293 1.0000\n Se Se18 1.0000 0.7344 0.5574 0.8707 1.0000\n Se Se19 1.0000 0.7656 0.0574 0.1293 1.0000\n Se Se20 1.0000 0.2656 0.4426 0.3707 1.0000\n Se Se21 1.0000 0.7656 0.0574 0.3707 1.0000\n Se Se22 1.0000 0.2656 0.4426 0.1293 1.0000\n Se Se23 1.0000 0.2344 0.9426 0.8707 1.0000\n Se Se24 1.0000 0.7344 0.5574 0.6293 1.0000\n I I1 1.0000 0.5009 0.1887 0.4692 1.0000\n I I2 1.0000 0.0009 0.3113 0.0308 1.0000\n I I3 1.0000 0.4991 0.8113 0.9692 1.0000\n I I4 1.0000 0.9991 0.6887 0.5308 1.0000\n I I5 1.0000 0.4991 0.8113 0.5308 1.0000\n I I6 1.0000 0.9991 0.6887 0.9692 1.0000\n I I7 1.0000 0.5009 0.1887 0.0308 1.0000\n I I8 1.0000 0.0009 0.3113 0.4692 1.0000\n I I9 1.0000 0.9072 0.6508 0.7500 1.0000\n I I10 1.0000 0.4072 0.8492 0.7500 1.0000\n I I11 1.0000 0.0928 0.3492 0.2500 1.0000\n I I12 1.0000 0.5928 0.1508 0.2500 1.0000\n Pd Pd1 1.0000 0.7100 0.1105 0.4475 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 82 and 34 that are 2.8800 Å from 82 in the cif file.", + "input": "# generated using pymatgen\ndata_ZnH9C4(NO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnH9C4(NO2)3\n_chemical_formula_sum 'Zn4 H36 C16 N12 O24'\n_cell_volume 853.5459\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2340 0.2500 0.2500 1\n Zn Zn1 1 0.2660 0.7500 0.2500 1\n Zn Zn2 1 0.7660 0.7500 0.7500 1\n Zn Zn3 1 0.7340 0.2500 0.7500 1\n H H4 1 0.2500 0.0000 0.3174 1\n H H5 1 0.2500 0.5000 0.1826 1\n H H6 1 0.7500 0.0000 0.6826 1\n H H7 1 0.7500 0.5000 0.8174 1\n H H8 1 0.1112 0.7829 0.9267 1\n H H9 1 0.1112 0.7171 0.5733 1\n H H10 1 0.3888 0.2829 0.5733 1\n H H11 1 0.3888 0.2171 0.9267 1\n H H12 1 0.8888 0.2171 0.0733 1\n H H13 1 0.8888 0.2829 0.4267 1\n H H14 1 0.6112 0.7171 0.4267 1\n H H15 1 0.6112 0.7829 0.0733 1\n H H16 1 0.8324 0.9190 0.0731 1\n H H17 1 0.8324 0.5810 0.4269 1\n H H18 1 0.6676 0.4190 0.4269 1\n H H19 1 0.6676 0.0810 0.0731 1\n H H20 1 0.1676 0.0810 0.9269 1\n H H21 1 0.1676 0.4190 0.5731 1\n H H22 1 0.3324 0.5810 0.5731 1\n H H23 1 0.3324 0.9190 0.9269 1\n H H24 1 0.9261 0.8780 0.2446 1\n H H25 1 0.9261 0.6220 0.2554 1\n H H26 1 0.5739 0.3780 0.2554 1\n H H27 1 0.5739 0.1220 0.2446 1\n H H28 1 0.0739 0.1220 0.7554 1\n H H29 1 0.0739 0.3780 0.7446 1\n H H30 1 0.4261 0.6220 0.7446 1\n H H31 1 0.4261 0.8780 0.7554 1\n H H32 1 0.8145 0.9392 0.4661 1\n H H33 1 0.8145 0.5608 0.0339 1\n H H34 1 0.6855 0.4392 0.0339 1\n H H35 1 0.6855 0.0608 0.4661 1\n H H36 1 0.1855 0.0608 0.5339 1\n H H37 1 0.1855 0.4392 0.9661 1\n H H38 1 0.3145 0.5608 0.9661 1\n H H39 1 0.3145 0.9392 0.5339 1\n C C40 1 0.2500 0.0000 0.1952 1\n C C41 1 0.2500 0.5000 0.3048 1\n C C42 1 0.7500 0.0000 0.8048 1\n C C43 1 0.7500 0.5000 0.6952 1\n C C44 1 0.0345 0.7185 0.9836 1\n C C45 1 0.0345 0.7815 0.5164 1\n C C46 1 0.4655 0.2185 0.5164 1\n C C47 1 0.4655 0.2815 0.9836 1\n C C48 1 0.9655 0.2815 0.0164 1\n C C49 1 0.9655 0.2185 0.4836 1\n C C50 1 0.5345 0.7815 0.4836 1\n C C51 1 0.5345 0.7185 0.0164 1\n C C52 1 0.2500 0.0000 0.7398 1\n C C53 1 0.2500 0.5000 0.7602 1\n C C54 1 0.7500 0.0000 0.2602 1\n C C55 1 0.7500 0.5000 0.2398 1\n N N56 1 0.8452 0.9267 0.1859 1\n N N57 1 0.8452 0.5733 0.3141 1\n N N58 1 0.6548 0.4267 0.3141 1\n N N59 1 0.6548 0.0733 0.1859 1\n N N60 1 0.1548 0.0733 0.8141 1\n N N61 1 0.1548 0.4267 0.6859 1\n N N62 1 0.3452 0.5733 0.6859 1\n N N63 1 0.3452 0.9267 0.8141 1\n N N64 1 0.2500 0.0000 0.5911 1\n N N65 1 0.2500 0.5000 0.9089 1\n N N66 1 0.7500 0.0000 0.4089 1\n N N67 1 0.7500 0.5000 0.0911 1\n O O68 1 0.7661 0.9044 0.8712 1\n O O69 1 0.7661 0.5956 0.6288 1\n O O70 1 0.7339 0.4044 0.6288 1\n O O71 1 0.7339 0.0956 0.8712 1\n O O72 1 0.2339 0.0956 0.1288 1\n O O73 1 0.2339 0.4044 0.3712 1\n O O74 1 0.2661 0.5956 0.3712 1\n O O75 1 0.2661 0.9044 0.1288 1\n O O76 1 0.9146 0.6772 0.9134 1\n O O77 1 0.9146 0.8228 0.5866 1\n O O78 1 0.5854 0.1772 0.5866 1\n O O79 1 0.5854 0.3228 0.9134 1\n O O80 1 0.0854 0.3228 0.0866 1\n O O81 1 0.0854 0.1772 0.4134 1\n O O82 1 0.4146 0.8228 0.4134 1\n O O83 1 0.4146 0.6772 0.0866 1\n O O84 1 0.0706 0.6900 0.1157 1\n O O85 1 0.0706 0.8100 0.3843 1\n O O86 1 0.4294 0.1900 0.3843 1\n O O87 1 0.4294 0.3100 0.1157 1\n O O88 1 0.9294 0.3100 0.8843 1\n O O89 1 0.9294 0.1900 0.6157 1\n O O90 1 0.5706 0.8100 0.6157 1\n O O91 1 0.5706 0.6900 0.8843 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4H36C16N12O24Ni\n_chemical_formula_sum \"Zn4 H36 C16 N12 O24 Ni1\"\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2340 0.2500 0.2500 1.0000\n Zn Zn2 1.0000 0.2660 0.7500 0.2500 1.0000\n Zn Zn3 1.0000 0.7660 0.7500 0.7500 1.0000\n Zn Zn4 1.0000 0.7340 0.2500 0.7500 1.0000\n H H1 1.0000 0.2500 0.0000 0.3174 1.0000\n H H2 1.0000 0.2500 0.5000 0.1826 1.0000\n H H3 1.0000 0.7500 0.0000 0.6826 1.0000\n H H4 1.0000 0.7500 0.5000 0.8174 1.0000\n H H5 1.0000 0.1112 0.7829 0.9267 1.0000\n H H6 1.0000 0.1112 0.7171 0.5733 1.0000\n H H7 1.0000 0.3888 0.2829 0.5733 1.0000\n H H8 1.0000 0.3888 0.2171 0.9267 1.0000\n H H9 1.0000 0.8888 0.2171 0.0733 1.0000\n H H10 1.0000 0.8888 0.2829 0.4267 1.0000\n H H11 1.0000 0.6112 0.7171 0.4267 1.0000\n H H12 1.0000 0.6112 0.7829 0.0733 1.0000\n H H13 1.0000 0.8324 0.9190 0.0731 1.0000\n H H14 1.0000 0.8324 0.5810 0.4269 1.0000\n H H15 1.0000 0.6676 0.4190 0.4269 1.0000\n H H16 1.0000 0.6676 0.0810 0.0731 1.0000\n H H17 1.0000 0.1676 0.0810 0.9269 1.0000\n H H18 1.0000 0.1676 0.4190 0.5731 1.0000\n H H19 1.0000 0.3324 0.5810 0.5731 1.0000\n H H20 1.0000 0.3324 0.9190 0.9269 1.0000\n H H21 1.0000 0.9261 0.8780 0.2446 1.0000\n H H22 1.0000 0.9261 0.6220 0.2554 1.0000\n H H23 1.0000 0.5739 0.3780 0.2554 1.0000\n H H24 1.0000 0.5739 0.1220 0.2446 1.0000\n H H25 1.0000 0.0739 0.1220 0.7554 1.0000\n H H26 1.0000 0.0739 0.3780 0.7446 1.0000\n H H27 1.0000 0.4261 0.6220 0.7446 1.0000\n H H28 1.0000 0.4261 0.8780 0.7554 1.0000\n H H29 1.0000 0.8145 0.9392 0.4661 1.0000\n H H30 1.0000 0.8145 0.5608 0.0339 1.0000\n H H31 1.0000 0.6855 0.4392 0.0339 1.0000\n H H32 1.0000 0.6855 0.0608 0.4661 1.0000\n H H33 1.0000 0.1855 0.0608 0.5339 1.0000\n H H34 1.0000 0.1855 0.4392 0.9661 1.0000\n H H35 1.0000 0.3145 0.5608 0.9661 1.0000\n H H36 1.0000 0.3145 0.9392 0.5339 1.0000\n C C1 1.0000 0.2500 0.0000 0.1952 1.0000\n C C2 1.0000 0.2500 0.5000 0.3048 1.0000\n C C3 1.0000 0.7500 0.0000 0.8048 1.0000\n C C4 1.0000 0.7500 0.5000 0.6952 1.0000\n C C5 1.0000 0.0345 0.7185 0.9836 1.0000\n C C6 1.0000 0.0345 0.7815 0.5164 1.0000\n C C7 1.0000 0.4655 0.2185 0.5164 1.0000\n C C8 1.0000 0.4655 0.2815 0.9836 1.0000\n C C9 1.0000 0.9655 0.2815 0.0164 1.0000\n C C10 1.0000 0.9655 0.2185 0.4836 1.0000\n C C11 1.0000 0.5345 0.7815 0.4836 1.0000\n C C12 1.0000 0.5345 0.7185 0.0164 1.0000\n C C13 1.0000 0.2500 0.0000 0.7398 1.0000\n C C14 1.0000 0.2500 0.5000 0.7602 1.0000\n C C15 1.0000 0.7500 0.0000 0.2602 1.0000\n C C16 1.0000 0.7500 0.5000 0.2398 1.0000\n N N1 1.0000 0.8452 0.9267 0.1859 1.0000\n N N2 1.0000 0.8452 0.5733 0.3141 1.0000\n N N3 1.0000 0.6548 0.4267 0.3141 1.0000\n N N4 1.0000 0.6548 0.0733 0.1859 1.0000\n N N5 1.0000 0.1548 0.0733 0.8141 1.0000\n N N6 1.0000 0.1548 0.4267 0.6859 1.0000\n N N7 1.0000 0.3452 0.5733 0.6859 1.0000\n N N8 1.0000 0.3452 0.9267 0.8141 1.0000\n N N9 1.0000 0.2500 0.0000 0.5911 1.0000\n N N10 1.0000 0.2500 0.5000 0.9089 1.0000\n N N11 1.0000 0.7500 0.0000 0.4089 1.0000\n N N12 1.0000 0.7500 0.5000 0.0911 1.0000\n O O1 1.0000 0.7661 0.9044 0.8712 1.0000\n O O2 1.0000 0.7661 0.5956 0.6288 1.0000\n O O3 1.0000 0.7339 0.4044 0.6288 1.0000\n O O4 1.0000 0.7339 0.0956 0.8712 1.0000\n O O5 1.0000 0.2339 0.0956 0.1288 1.0000\n O O6 1.0000 0.2339 0.4044 0.3712 1.0000\n O O7 1.0000 0.2661 0.5956 0.3712 1.0000\n O O8 1.0000 0.2661 0.9044 0.1288 1.0000\n O O9 1.0000 0.9146 0.6772 0.9134 1.0000\n O O10 1.0000 0.9146 0.8228 0.5866 1.0000\n O O11 1.0000 0.5854 0.1772 0.5866 1.0000\n O O12 1.0000 0.5854 0.3228 0.9134 1.0000\n O O13 1.0000 0.0854 0.3228 0.0866 1.0000\n O O14 1.0000 0.0854 0.1772 0.4134 1.0000\n O O15 1.0000 0.4146 0.8228 0.4134 1.0000\n O O16 1.0000 0.4146 0.6772 0.0866 1.0000\n O O17 1.0000 0.0706 0.6900 0.1157 1.0000\n O O18 1.0000 0.0706 0.8100 0.3843 1.0000\n O O19 1.0000 0.4294 0.1900 0.3843 1.0000\n O O20 1.0000 0.4294 0.3100 0.1157 1.0000\n O O21 1.0000 0.9294 0.3100 0.8843 1.0000\n O O22 1.0000 0.9294 0.1900 0.6157 1.0000\n O O23 1.0000 0.5706 0.8100 0.6157 1.0000\n O O24 1.0000 0.5706 0.6900 0.8843 1.0000\n Ni Ni1 1.0000 0.5442 0.6393 0.2319 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 25 and 38 that are 2.1200 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy3Ge13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ge13Os4\n_chemical_formula_sum 'Dy6 Ge26 Os8'\n_cell_volume 733.1993\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.5000 0.7500 1\n Dy Dy1 1 0.5000 0.2500 0.0000 1\n Dy Dy2 1 0.7500 -0.0000 0.5000 1\n Dy Dy3 1 0.0000 0.5000 0.2500 1\n Dy Dy4 1 0.5000 0.7500 0.0000 1\n Dy Dy5 1 0.2500 -0.0000 0.5000 1\n Ge Ge6 1 0.5000 0.5000 0.5000 1\n Ge Ge7 1 0.0000 -0.0000 0.0000 1\n Ge Ge8 1 0.7950 0.3563 0.5000 1\n Ge Ge9 1 0.6437 0.5000 0.7950 1\n Ge Ge10 1 0.5000 0.2050 0.6437 1\n Ge Ge11 1 0.2050 0.6437 0.5000 1\n Ge Ge12 1 0.3563 0.5000 0.2050 1\n Ge Ge13 1 0.5000 0.7950 0.3563 1\n Ge Ge14 1 0.7950 0.6437 0.5000 1\n Ge Ge15 1 0.6437 0.5000 0.2050 1\n Ge Ge16 1 0.2050 0.3563 0.5000 1\n Ge Ge17 1 0.3563 0.5000 0.7950 1\n Ge Ge18 1 0.5000 0.7950 0.6437 1\n Ge Ge19 1 0.5000 0.2050 0.3563 1\n Ge Ge20 1 0.2950 -0.0000 0.8563 1\n Ge Ge21 1 0.1437 0.2950 0.0000 1\n Ge Ge22 1 0.0000 0.1437 0.7050 1\n Ge Ge23 1 0.7050 -0.0000 0.1437 1\n Ge Ge24 1 0.8563 0.7050 0.0000 1\n Ge Ge25 1 0.0000 0.8563 0.2950 1\n Ge Ge26 1 0.2950 -0.0000 0.1437 1\n Ge Ge27 1 0.1437 0.7050 0.0000 1\n Ge Ge28 1 0.7050 -0.0000 0.8563 1\n Ge Ge29 1 0.8563 0.2950 0.0000 1\n Ge Ge30 1 0.0000 0.1437 0.2950 1\n Ge Ge31 1 0.0000 0.8563 0.7050 1\n Os Os32 1 0.7500 0.2500 0.7500 1\n Os Os33 1 0.2500 0.7500 0.2500 1\n Os Os34 1 0.7500 0.7500 0.2500 1\n Os Os35 1 0.2500 0.2500 0.7500 1\n Os Os36 1 0.2500 0.7500 0.7500 1\n Os Os37 1 0.7500 0.2500 0.2500 1\n Os Os38 1 0.2500 0.2500 0.2500 1\n Os Os39 1 0.7500 0.7500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Ge26Os8B\n_chemical_formula_sum \"Dy6 Ge26 Os8 B1\"\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.5000 0.7500 1.0000\n Dy Dy2 1.0000 0.5000 0.2500 0.0000 1.0000\n Dy Dy3 1.0000 0.7500 0.0000 0.5000 1.0000\n Dy Dy4 1.0000 0.0000 0.5000 0.2500 1.0000\n Dy Dy5 1.0000 0.5000 0.7500 0.0000 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.5000 1.0000\n Ge Ge1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ge Ge2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge3 1.0000 0.7950 0.3563 0.5000 1.0000\n Ge Ge4 1.0000 0.6437 0.5000 0.7950 1.0000\n Ge Ge5 1.0000 0.5000 0.2050 0.6437 1.0000\n Ge Ge6 1.0000 0.2050 0.6437 0.5000 1.0000\n Ge Ge7 1.0000 0.3563 0.5000 0.2050 1.0000\n Ge Ge8 1.0000 0.5000 0.7950 0.3563 1.0000\n Ge Ge9 1.0000 0.7950 0.6437 0.5000 1.0000\n Ge Ge10 1.0000 0.6437 0.5000 0.2050 1.0000\n Ge Ge11 1.0000 0.2050 0.3563 0.5000 1.0000\n Ge Ge12 1.0000 0.3563 0.5000 0.7950 1.0000\n Ge Ge13 1.0000 0.5000 0.7950 0.6437 1.0000\n Ge Ge14 1.0000 0.5000 0.2050 0.3563 1.0000\n Ge Ge15 1.0000 0.2950 0.0000 0.8563 1.0000\n Ge Ge16 1.0000 0.1437 0.2950 0.0000 1.0000\n Ge Ge17 1.0000 0.0000 0.1437 0.7050 1.0000\n Ge Ge18 1.0000 0.7050 0.0000 0.1437 1.0000\n Ge Ge19 1.0000 0.8563 0.7050 0.0000 1.0000\n Ge Ge20 1.0000 0.0000 0.8563 0.2950 1.0000\n Ge Ge21 1.0000 0.2950 0.0000 0.1437 1.0000\n Ge Ge22 1.0000 0.1437 0.7050 0.0000 1.0000\n Ge Ge23 1.0000 0.7050 0.0000 0.8563 1.0000\n Ge Ge24 1.0000 0.8563 0.2950 0.0000 1.0000\n Ge Ge25 1.0000 0.0000 0.1437 0.2950 1.0000\n Ge Ge26 1.0000 0.0000 0.8563 0.7050 1.0000\n Os Os1 1.0000 0.7500 0.2500 0.7500 1.0000\n Os Os2 1.0000 0.2500 0.7500 0.2500 1.0000\n Os Os3 1.0000 0.7500 0.7500 0.2500 1.0000\n Os Os4 1.0000 0.2500 0.2500 0.7500 1.0000\n Os Os5 1.0000 0.2500 0.7500 0.7500 1.0000\n Os Os6 1.0000 0.7500 0.2500 0.2500 1.0000\n Os Os7 1.0000 0.2500 0.2500 0.2500 1.0000\n Os Os8 1.0000 0.7500 0.7500 0.7500 1.0000\n B B1 1.0000 0.0896 0.6390 0.2789 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 7 and 10 that are 4.8800 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2Pd3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pd3S4\n_chemical_formula_sum 'Rb4 Pd6 S8'\n_cell_volume 448.7178\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5460 0.2500 0.9080 1\n Rb Rb1 1 0.7040 0.2500 0.5920 1\n Rb Rb2 1 0.4540 0.7500 0.0920 1\n Rb Rb3 1 0.2960 0.7500 0.4080 1\n Pd Pd4 1 0.1250 0.2500 0.7500 1\n Pd Pd5 1 0.8750 0.7500 0.2500 1\n Pd Pd6 1 0.8754 0.2500 0.2491 1\n Pd Pd7 1 0.3746 0.2500 0.2509 1\n Pd Pd8 1 0.1246 0.7500 0.7509 1\n Pd Pd9 1 0.6254 0.7500 0.7491 1\n S S10 1 0.3444 0.9183 0.6360 1\n S S11 1 0.2373 0.9183 0.8640 1\n S S12 1 0.0195 0.5817 0.6360 1\n S S13 1 0.8987 0.5817 0.8640 1\n S S14 1 0.6556 0.0817 0.3640 1\n S S15 1 0.7627 0.0817 0.1360 1\n S S16 1 0.9805 0.4183 0.3640 1\n S S17 1 0.1013 0.4183 0.1360 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Pd6S8Pr\n_chemical_formula_sum \"Rb4 Pd6 S8 Pr1\"\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5460 0.2500 0.9080 1.0000\n Rb Rb2 1.0000 0.7040 0.2500 0.5920 1.0000\n Rb Rb3 1.0000 0.4540 0.7500 0.0920 1.0000\n Rb Rb4 1.0000 0.2960 0.7500 0.4080 1.0000\n Pd Pd1 1.0000 0.1250 0.2500 0.7500 1.0000\n Pd Pd2 1.0000 0.8750 0.7500 0.2500 1.0000\n Pd Pd3 1.0000 0.8754 0.2500 0.2491 1.0000\n Pd Pd4 1.0000 0.3746 0.2500 0.2509 1.0000\n Pd Pd5 1.0000 0.1246 0.7500 0.7509 1.0000\n Pd Pd6 1.0000 0.6254 0.7500 0.7491 1.0000\n S S1 1.0000 0.3444 0.9183 0.6360 1.0000\n S S2 1.0000 0.2373 0.9183 0.8640 1.0000\n S S3 1.0000 0.0195 0.5817 0.6360 1.0000\n S S4 1.0000 0.8987 0.5817 0.8640 1.0000\n S S5 1.0000 0.6556 0.0817 0.3640 1.0000\n S S6 1.0000 0.7627 0.0817 0.1360 1.0000\n S S7 1.0000 0.9805 0.4183 0.3640 1.0000\n S S8 1.0000 0.1013 0.4183 0.1360 1.0000\n Pr Pr1 1.0000 0.3536 0.7148 0.5188 1.0000\n" + }, + { + "action_prompt": "Insert Tl between atoms at indices 10 and 16 that are 1.9000 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_TaSbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbO4\n_chemical_formula_sum 'Ta4 Sb4 O16'\n_cell_volume 327.5046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.6232 0.2500 1\n Ta Ta1 1 0.2500 0.8768 0.7500 1\n Ta Ta2 1 0.7500 0.3768 0.7500 1\n Ta Ta3 1 0.7500 0.1232 0.2500 1\n Sb Sb4 1 0.1974 0.2500 -0.0000 1\n Sb Sb5 1 0.3026 0.2500 0.5000 1\n Sb Sb6 1 0.6974 0.7500 0.5000 1\n Sb Sb7 1 0.8026 0.7500 -0.0000 1\n O O8 1 0.0822 0.5793 0.0948 1\n O O9 1 0.4178 0.9207 0.5948 1\n O O10 1 0.5822 0.4207 0.5948 1\n O O11 1 0.9178 0.0793 0.0948 1\n O O12 1 0.4923 0.3494 0.1982 1\n O O13 1 0.0077 0.1506 0.6982 1\n O O14 1 0.9923 0.6506 0.6982 1\n O O15 1 0.5077 0.8494 0.1982 1\n O O16 1 0.0077 0.3494 0.3018 1\n O O17 1 0.4923 0.1506 0.8018 1\n O O18 1 0.5077 0.6506 0.8018 1\n O O19 1 0.9923 0.8494 0.3018 1\n O O20 1 0.4178 0.5793 0.4052 1\n O O21 1 0.0822 0.9207 0.9052 1\n O O22 1 0.9178 0.4207 0.9052 1\n O O23 1 0.5822 0.0793 0.4052 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Sb4O16Tl\n_chemical_formula_sum \"Ta4 Sb4 O16 Tl1\"\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.6232 0.2500 1.0000\n Ta Ta2 1.0000 0.2500 0.8768 0.7500 1.0000\n Ta Ta3 1.0000 0.7500 0.3768 0.7500 1.0000\n Ta Ta4 1.0000 0.7500 0.1232 0.2500 1.0000\n Sb Sb1 1.0000 0.1974 0.2500 0.0000 1.0000\n Sb Sb2 1.0000 0.3026 0.2500 0.5000 1.0000\n Sb Sb3 1.0000 0.6974 0.7500 0.5000 1.0000\n Sb Sb4 1.0000 0.8026 0.7500 0.0000 1.0000\n O O1 1.0000 0.0822 0.5793 0.0948 1.0000\n O O2 1.0000 0.4178 0.9207 0.5948 1.0000\n O O3 1.0000 0.5822 0.4207 0.5948 1.0000\n O O4 1.0000 0.9178 0.0793 0.0948 1.0000\n O O5 1.0000 0.4923 0.3494 0.1982 1.0000\n O O6 1.0000 0.0077 0.1506 0.6982 1.0000\n O O7 1.0000 0.9923 0.6506 0.6982 1.0000\n O O8 1.0000 0.5077 0.8494 0.1982 1.0000\n O O9 1.0000 0.0077 0.3494 0.3018 1.0000\n O O10 1.0000 0.4923 0.1506 0.8018 1.0000\n O O11 1.0000 0.5077 0.6506 0.8018 1.0000\n O O12 1.0000 0.9923 0.8494 0.3018 1.0000\n O O13 1.0000 0.4178 0.5793 0.4052 1.0000\n O O14 1.0000 0.0822 0.9207 0.9052 1.0000\n O O15 1.0000 0.9178 0.4207 0.9052 1.0000\n O O16 1.0000 0.5822 0.0793 0.4052 1.0000\n Tl Tl1 1.0000 0.3409 0.3907 0.4717 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 9 and 5 that are 2.3200 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_AlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlO3\n_chemical_formula_sum 'Al4 O12'\n_cell_volume 224.1421\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6672 0.6682 0.4999 1\n Al Al1 1 0.6682 0.6672 0.9999 1\n Al Al2 1 0.3328 0.3318 0.5001 1\n Al Al3 1 0.3318 0.3328 0.0001 1\n O O4 1 0.9876 0.3823 0.5990 1\n O O5 1 0.3823 0.9876 0.0990 1\n O O6 1 0.0124 0.6177 0.4010 1\n O O7 1 0.6177 0.0124 0.9010 1\n O O8 1 0.3795 0.5998 0.5983 1\n O O9 1 0.5998 0.3795 0.0983 1\n O O10 1 0.6205 0.4002 0.4017 1\n O O11 1 0.4002 0.6205 0.9017 1\n O O12 1 0.5993 0.9912 0.5985 1\n O O13 1 0.9912 0.5993 0.0985 1\n O O14 1 0.4007 0.0088 0.4015 1\n O O15 1 0.0088 0.4007 0.9015 1\n", + "output": "data_image0\n_chemical_formula_structural Al4O12In\n_chemical_formula_sum \"Al4 O12 In1\"\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6672 0.6682 0.4999 1.0000\n Al Al2 1.0000 0.6682 0.6672 0.9999 1.0000\n Al Al3 1.0000 0.3328 0.3318 0.5001 1.0000\n Al Al4 1.0000 0.3318 0.3328 0.0001 1.0000\n O O1 1.0000 0.9876 0.3823 0.5990 1.0000\n O O2 1.0000 0.3823 0.9876 0.0990 1.0000\n O O3 1.0000 0.0124 0.6177 0.4010 1.0000\n O O4 1.0000 0.6177 0.0124 0.9010 1.0000\n O O5 1.0000 0.3795 0.5998 0.5983 1.0000\n O O6 1.0000 0.5998 0.3795 0.0983 1.0000\n O O7 1.0000 0.6205 0.4002 0.4017 1.0000\n O O8 1.0000 0.4002 0.6205 0.9017 1.0000\n O O9 1.0000 0.5993 0.9912 0.5985 1.0000\n O O10 1.0000 0.9912 0.5993 0.0985 1.0000\n O O11 1.0000 0.4007 0.0088 0.4015 1.0000\n O O12 1.0000 0.0088 0.4007 0.9015 1.0000\n In In1 1.0000 0.4254 0.8671 0.0989 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 4 and 9 that are 3.6300 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Ta(SnS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta(SnS)2\n_chemical_formula_sum 'Ta2 Sn4 S4'\n_cell_volume 229.7841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.7500 1\n Ta Ta1 1 0.3333 0.6667 0.2500 1\n Sn Sn2 1 0.6667 0.3333 0.9397 1\n Sn Sn3 1 0.3333 0.6667 0.0603 1\n Sn Sn4 1 0.3333 0.6667 0.4397 1\n Sn Sn5 1 0.6667 0.3333 0.5603 1\n S S6 1 0.6667 0.3333 0.3149 1\n S S7 1 0.3333 0.6667 0.6851 1\n S S8 1 0.3333 0.6667 0.8149 1\n S S9 1 0.6667 0.3333 0.1851 1\n", + "output": "data_image0\n_chemical_formula_structural Ta2Sn4S4Cd\n_chemical_formula_sum \"Ta2 Sn4 S4 Cd1\"\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.7500 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.2500 1.0000\n Sn Sn1 1.0000 0.6667 0.3333 0.9397 1.0000\n Sn Sn2 1.0000 0.3333 0.6667 0.0603 1.0000\n Sn Sn3 1.0000 0.3333 0.6667 0.4397 1.0000\n Sn Sn4 1.0000 0.6667 0.3333 0.5603 1.0000\n S S1 1.0000 0.6667 0.3333 0.3149 1.0000\n S S2 1.0000 0.3333 0.6667 0.6851 1.0000\n S S3 1.0000 0.3333 0.6667 0.8149 1.0000\n S S4 1.0000 0.6667 0.3333 0.1851 1.0000\n Cd Cd1 1.0000 0.5213 0.4787 0.2962 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 7 and 2 that are 2.9000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Sc2CoGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2CoGe2\n_chemical_formula_sum 'Sc4 Co2 Ge4'\n_cell_volume 169.1088\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.9945 0.9945 0.3329 1\n Sc Sc1 1 0.0055 0.0055 0.6671 1\n Sc Sc2 1 0.8195 0.8195 0.1065 1\n Sc Sc3 1 0.1805 0.1805 0.8935 1\n Co Co4 1 0.7217 0.7217 0.6290 1\n Co Co5 1 0.2783 0.2783 0.3710 1\n Ge Ge6 1 0.6482 0.6482 0.4255 1\n Ge Ge7 1 0.3518 0.3518 0.5745 1\n Ge Ge8 1 0.5201 0.5201 0.1261 1\n Ge Ge9 1 0.4799 0.4799 0.8739 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4Co2Ge4Al\n_chemical_formula_sum \"Sc4 Co2 Ge4 Al1\"\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.9945 0.9945 0.3329 1.0000\n Sc Sc2 1.0000 0.0055 0.0055 0.6671 1.0000\n Sc Sc3 1.0000 0.8195 0.8195 0.1065 1.0000\n Sc Sc4 1.0000 0.1805 0.1805 0.8935 1.0000\n Co Co1 1.0000 0.7217 0.7217 0.6290 1.0000\n Co Co2 1.0000 0.2783 0.2783 0.3710 1.0000\n Ge Ge1 1.0000 0.6482 0.6482 0.4255 1.0000\n Ge Ge2 1.0000 0.3518 0.3518 0.5745 1.0000\n Ge Ge3 1.0000 0.5201 0.5201 0.1261 1.0000\n Ge Ge4 1.0000 0.4799 0.4799 0.8739 1.0000\n Al Al1 1.0000 0.6407 0.6407 0.2854 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 3 and 7 that are 0.3700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_NaIn(NF3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIn(NF3)2\n_chemical_formula_sum 'Na1 In1 N2 F6'\n_cell_volume 163.9280\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n In In1 1 0.0000 0.0000 0.0000 1\n N N2 1 0.2500 0.2500 0.2500 1\n N N3 1 0.7500 0.7500 0.7500 1\n F F4 1 0.7587 0.2413 0.2413 1\n F F5 1 0.2413 0.7587 0.7587 1\n F F6 1 0.2413 0.7587 0.2413 1\n F F7 1 0.7587 0.2413 0.7587 1\n F F8 1 0.2413 0.2413 0.7587 1\n F F9 1 0.7587 0.7587 0.2413 1\n", + "output": "data_image0\n_chemical_formula_structural NaInN2F6Ra\n_chemical_formula_sum \"Na1 In1 N2 F6 Ra1\"\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2500 0.2500 0.2500 1.0000\n N N2 1.0000 0.7500 0.7500 0.7500 1.0000\n F F1 1.0000 0.7587 0.2413 0.2413 1.0000\n F F2 1.0000 0.2413 0.7587 0.7587 1.0000\n F F3 1.0000 0.2413 0.7587 0.2413 1.0000\n F F4 1.0000 0.7587 0.2413 0.7587 1.0000\n F F5 1.0000 0.2413 0.2413 0.7587 1.0000\n F F6 1.0000 0.7587 0.7587 0.2413 1.0000\n Ra Ra1 1.0000 0.7511 0.6881 0.7511 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 4 and 7 that are 2.1200 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Er2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgCu2\n_chemical_formula_sum 'Er4 Mg2 Cu4'\n_cell_volume 206.2930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5000 0.1702 0.6702 1\n Er Er1 1 0.5000 0.8298 0.3298 1\n Er Er2 1 0.5000 0.3298 0.1702 1\n Er Er3 1 0.5000 0.6702 0.8298 1\n Mg Mg4 1 -0.0000 0.0000 0.0000 1\n Mg Mg5 1 -0.0000 0.5000 0.5000 1\n Cu Cu6 1 -0.0000 0.6223 0.1223 1\n Cu Cu7 1 0.0000 0.3777 0.8777 1\n Cu Cu8 1 0.0000 0.8777 0.6223 1\n Cu Cu9 1 0.0000 0.1223 0.3777 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Mg2Cu4At\n_chemical_formula_sum \"Er4 Mg2 Cu4 At1\"\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.5000 0.1702 0.6702 1.0000\n Er Er2 1.0000 0.5000 0.8298 0.3298 1.0000\n Er Er3 1.0000 0.5000 0.3298 0.1702 1.0000\n Er Er4 1.0000 0.5000 0.6702 0.8298 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.0000 0.6223 0.1223 1.0000\n Cu Cu2 1.0000 0.0000 0.3777 0.8777 1.0000\n Cu Cu3 1.0000 0.0000 0.8777 0.6223 1.0000\n Cu Cu4 1.0000 0.0000 0.1223 0.3777 1.0000\n At At1 1.0000 0.0000 0.1110 0.2581 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 7 and 4 that are 1.1500 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_UFe2SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UFe2SiC\n_chemical_formula_sum 'U2 Fe4 Si2 C2'\n_cell_volume 129.9661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5605 0.4395 0.2500 1\n U U1 1 0.4395 0.5605 0.7500 1\n Fe Fe2 1 0.8363 0.1637 0.0543 1\n Fe Fe3 1 0.1637 0.8363 0.9457 1\n Fe Fe4 1 0.1637 0.8363 0.5543 1\n Fe Fe5 1 0.8363 0.1637 0.4457 1\n Si Si6 1 0.2803 0.7197 0.2500 1\n Si Si7 1 0.7197 0.2803 0.7500 1\n C C8 1 -0.0000 0.0000 0.0000 1\n C C9 1 -0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural U2Fe4Si2C2Pm\n_chemical_formula_sum \"U2 Fe4 Si2 C2 Pm1\"\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.5605 0.4395 0.2500 1.0000\n U U2 1.0000 0.4395 0.5605 0.7500 1.0000\n Fe Fe1 1.0000 0.8363 0.1637 0.0543 1.0000\n Fe Fe2 1.0000 0.1637 0.8363 0.9457 1.0000\n Fe Fe3 1.0000 0.1637 0.8363 0.5543 1.0000\n Fe Fe4 1.0000 0.8363 0.1637 0.4457 1.0000\n Si Si1 1.0000 0.2803 0.7197 0.2500 1.0000\n Si Si2 1.0000 0.7197 0.2803 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C2 1.0000 0.0000 0.0000 0.5000 1.0000\n Pm Pm1 1.0000 0.6142 0.3858 0.7129 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 0 and 1 that are 7.8400 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Gd2Co2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd2Co2I\n_chemical_formula_sum 'Gd4 Co4 I2'\n_cell_volume 239.8303\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 -0.0000 0.0000 0.1051 1\n Gd Gd1 1 0.0000 -0.0000 0.8949 1\n Gd Gd2 1 0.0000 -0.0000 0.6051 1\n Gd Gd3 1 -0.0000 0.0000 0.3949 1\n Co Co4 1 0.3333 0.6667 0.5025 1\n Co Co5 1 0.6667 0.3333 0.4975 1\n Co Co6 1 0.6667 0.3333 0.0025 1\n Co Co7 1 0.3333 0.6667 0.9975 1\n I I8 1 0.3333 0.6667 0.2500 1\n I I9 1 0.6667 0.3333 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Gd4Co4I2Ar\n_chemical_formula_sum \"Gd4 Co4 I2 Ar1\"\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.1051 1.0000\n Gd Gd2 1.0000 0.0000 0.0000 0.8949 1.0000\n Gd Gd3 1.0000 0.0000 0.0000 0.6051 1.0000\n Gd Gd4 1.0000 0.0000 0.0000 0.3949 1.0000\n Co Co1 1.0000 0.3333 0.6667 0.5025 1.0000\n Co Co2 1.0000 0.6667 0.3333 0.4975 1.0000\n Co Co3 1.0000 0.6667 0.3333 0.0025 1.0000\n Co Co4 1.0000 0.3333 0.6667 0.9975 1.0000\n I I1 1.0000 0.3333 0.6667 0.2500 1.0000\n I I2 1.0000 0.6667 0.3333 0.7500 1.0000\n Ar Ar1 1.0000 0.0000 0.0000 0.5625 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 7 and 2 that are 2.0400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_La2CdPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2CdPd2\n_chemical_formula_sum 'La4 Cd2 Pd4'\n_cell_volume 247.6365\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6764 0.1764 0.5000 1\n La La1 1 0.3236 0.8236 0.5000 1\n La La2 1 0.1764 0.3236 0.5000 1\n La La3 1 0.8236 0.6764 0.5000 1\n Cd Cd4 1 0.0000 -0.0000 0.0000 1\n Cd Cd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1268 0.6268 0.0000 1\n Pd Pd7 1 0.8732 0.3732 -0.0000 1\n Pd Pd8 1 0.6268 0.8732 0.0000 1\n Pd Pd9 1 0.3732 0.1268 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural La4Cd2Pd4Ar\n_chemical_formula_sum \"La4 Cd2 Pd4 Ar1\"\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6764 0.1764 0.5000 1.0000\n La La2 1.0000 0.3236 0.8236 0.5000 1.0000\n La La3 1.0000 0.1764 0.3236 0.5000 1.0000\n La La4 1.0000 0.8236 0.6764 0.5000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.1268 0.6268 0.0000 1.0000\n Pd Pd2 1.0000 0.8732 0.3732 0.0000 1.0000\n Pd Pd3 1.0000 0.6268 0.8732 0.0000 1.0000\n Pd Pd4 1.0000 0.3732 0.1268 0.0000 1.0000\n Ar Ar1 1.0000 0.6308 0.3560 0.1739 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 0 and 4 that are 3.2300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Tm2MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2MgSi2\n_chemical_formula_sum 'Tm4 Mg2 Si4'\n_cell_volume 207.0571\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5000 0.1781 0.6781 1\n Tm Tm1 1 0.5000 0.8219 0.3219 1\n Tm Tm2 1 0.5000 0.3219 0.1781 1\n Tm Tm3 1 0.5000 0.6781 0.8219 1\n Mg Mg4 1 0.0000 0.0000 -0.0000 1\n Mg Mg5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 -0.0000 0.6186 0.1186 1\n Si Si7 1 0.0000 0.3814 0.8814 1\n Si Si8 1 0.0000 0.8814 0.6186 1\n Si Si9 1 -0.0000 0.1186 0.3814 1\n", + "output": "data_image0\n_chemical_formula_structural Tm4Mg2Si4Er\n_chemical_formula_sum \"Tm4 Mg2 Si4 Er1\"\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.5000 0.1781 0.6781 1.0000\n Tm Tm2 1.0000 0.5000 0.8219 0.3219 1.0000\n Tm Tm3 1.0000 0.5000 0.3219 0.1781 1.0000\n Tm Tm4 1.0000 0.5000 0.6781 0.8219 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.0000 0.6186 0.1186 1.0000\n Si Si2 1.0000 0.0000 0.3814 0.8814 1.0000\n Si Si3 1.0000 0.0000 0.8814 0.6186 1.0000\n Si Si4 1.0000 0.0000 0.1186 0.3814 1.0000\n Er Er1 1.0000 0.1990 0.0709 0.2699 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 4 and 2 that are 3.8700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_NaSr2ReO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSr2ReO6\n_chemical_formula_sum 'Na1 Sr2 Re1 O6'\n_cell_volume 138.6206\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Sr Sr2 1 0.7500 0.7500 0.7500 1\n Re Re3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7694 0.2306 0.2306 1\n O O5 1 0.2306 0.7694 0.7694 1\n O O6 1 0.2306 0.7694 0.2306 1\n O O7 1 0.7694 0.2306 0.7694 1\n O O8 1 0.2306 0.2306 0.7694 1\n O O9 1 0.7694 0.7694 0.2306 1\n", + "output": "data_image0\n_chemical_formula_structural NaSr2ReO6Tb\n_chemical_formula_sum \"Na1 Sr2 Re1 O6 Tb1\"\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Re Re1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7694 0.2306 0.2306 1.0000\n O O2 1.0000 0.2306 0.7694 0.7694 1.0000\n O O3 1.0000 0.2306 0.7694 0.2306 1.0000\n O O4 1.0000 0.7694 0.2306 0.7694 1.0000\n O O5 1.0000 0.2306 0.2306 0.7694 1.0000\n O O6 1.0000 0.7694 0.7694 0.2306 1.0000\n Tb Tb1 1.0000 0.7548 0.6201 0.6201 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 1 and 5 that are 0.5800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2MgPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2MgPd2\n_chemical_formula_sum 'Sm4 Mg2 Pd4'\n_cell_volume 232.4583\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6706 0.1706 0.5000 1\n Sm Sm1 1 0.3294 0.8294 0.5000 1\n Sm Sm2 1 0.1706 0.3294 0.5000 1\n Sm Sm3 1 0.8294 0.6706 0.5000 1\n Mg Mg4 1 0.0000 -0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1299 0.6299 -0.0000 1\n Pd Pd7 1 0.8701 0.3701 0.0000 1\n Pd Pd8 1 0.6299 0.8701 -0.0000 1\n Pd Pd9 1 0.3701 0.1299 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4Mg2Pd4Pm\n_chemical_formula_sum \"Sm4 Mg2 Pd4 Pm1\"\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.6706 0.1706 0.5000 1.0000\n Sm Sm2 1.0000 0.3294 0.8294 0.5000 1.0000\n Sm Sm3 1.0000 0.1706 0.3294 0.5000 1.0000\n Sm Sm4 1.0000 0.8294 0.6706 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.1299 0.6299 0.0000 1.0000\n Pd Pd2 1.0000 0.8701 0.3701 0.0000 1.0000\n Pd Pd3 1.0000 0.6299 0.8701 0.0000 1.0000\n Pd Pd4 1.0000 0.3701 0.1299 0.0000 1.0000\n Pm Pm1 1.0000 0.3579 0.7744 0.4165 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 23 and 6 that are 0.9600 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr6Be15Pd8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Be15Pd8\n_chemical_formula_sum 'Zr6 Be15 Pd8'\n_cell_volume 374.1568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.7008 0.2992 0.2992 1\n Zr Zr1 1 0.2992 0.7008 0.7008 1\n Zr Zr2 1 0.2992 0.7008 0.2992 1\n Zr Zr3 1 0.7008 0.2992 0.7008 1\n Zr Zr4 1 0.2992 0.2992 0.7008 1\n Zr Zr5 1 0.7008 0.7008 0.2992 1\n Be Be6 1 0.3248 0.3248 0.3248 1\n Be Be7 1 0.6752 0.6752 0.6752 1\n Be Be8 1 0.3248 0.3248 0.0256 1\n Be Be9 1 0.3248 0.0256 0.3248 1\n Be Be10 1 0.6752 0.6752 0.9744 1\n Be Be11 1 0.6752 0.9744 0.6752 1\n Be Be12 1 0.0256 0.3248 0.3248 1\n Be Be13 1 0.9744 0.6752 0.6752 1\n Be Be14 1 0.5000 -0.0000 0.0000 1\n Be Be15 1 -0.0000 0.5000 0.5000 1\n Be Be16 1 -0.0000 0.5000 0.0000 1\n Be Be17 1 0.5000 -0.0000 0.5000 1\n Be Be18 1 -0.0000 0.0000 0.5000 1\n Be Be19 1 0.5000 0.5000 -0.0000 1\n Be Be20 1 -0.0000 -0.0000 0.0000 1\n Pd Pd21 1 0.1251 0.1251 0.1251 1\n Pd Pd22 1 0.8749 0.8749 0.8749 1\n Pd Pd23 1 0.1251 0.1251 0.6248 1\n Pd Pd24 1 0.1251 0.6248 0.1251 1\n Pd Pd25 1 0.8749 0.8749 0.3752 1\n Pd Pd26 1 0.8749 0.3752 0.8749 1\n Pd Pd27 1 0.6248 0.1251 0.1251 1\n Pd Pd28 1 0.3752 0.8749 0.8749 1\n", + "output": "data_image0\n_chemical_formula_structural Zr6Be15Pd8He\n_chemical_formula_sum \"Zr6 Be15 Pd8 He1\"\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.7008 0.2992 0.2992 1.0000\n Zr Zr2 1.0000 0.2992 0.7008 0.7008 1.0000\n Zr Zr3 1.0000 0.2992 0.7008 0.2992 1.0000\n Zr Zr4 1.0000 0.7008 0.2992 0.7008 1.0000\n Zr Zr5 1.0000 0.2992 0.2992 0.7008 1.0000\n Zr Zr6 1.0000 0.7008 0.7008 0.2992 1.0000\n Be Be1 1.0000 0.3248 0.3248 0.3248 1.0000\n Be Be2 1.0000 0.6752 0.6752 0.6752 1.0000\n Be Be3 1.0000 0.3248 0.3248 0.0256 1.0000\n Be Be4 1.0000 0.3248 0.0256 0.3248 1.0000\n Be Be5 1.0000 0.6752 0.6752 0.9744 1.0000\n Be Be6 1.0000 0.6752 0.9744 0.6752 1.0000\n Be Be7 1.0000 0.0256 0.3248 0.3248 1.0000\n Be Be8 1.0000 0.9744 0.6752 0.6752 1.0000\n Be Be9 1.0000 0.5000 1.0000 0.0000 1.0000\n Be Be10 1.0000 1.0000 0.5000 0.5000 1.0000\n Be Be11 1.0000 1.0000 0.5000 0.0000 1.0000\n Be Be12 1.0000 0.5000 1.0000 0.5000 1.0000\n Be Be13 1.0000 1.0000 0.0000 0.5000 1.0000\n Be Be14 1.0000 0.5000 0.5000 1.0000 1.0000\n Be Be15 1.0000 1.0000 1.0000 9e-07 1.0000\n Pd Pd1 1.0000 0.1251 0.1251 0.1251 1.0000\n Pd Pd2 1.0000 0.8749 0.8749 0.8749 1.0000\n Pd Pd3 1.0000 0.1251 0.1251 0.6248 1.0000\n Pd Pd4 1.0000 0.1251 0.6248 0.1251 1.0000\n Pd Pd5 1.0000 0.8749 0.8749 0.3752 1.0000\n Pd Pd6 1.0000 0.8749 0.3752 0.8749 1.0000\n Pd Pd7 1.0000 0.6248 0.1251 0.1251 1.0000\n Pd Pd8 1.0000 0.3752 0.8749 0.8749 1.0000\n He He1 1.0000 0.2044 0.2044 0.5056 1.0000\n" + }, + { + "action_prompt": "Insert Cm between atoms at indices 7 and 14 that are 0.9500 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_YbPO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbPO2\n_chemical_formula_sum 'Yb4 P4 O8'\n_cell_volume 215.9797\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6250 0.8750 0.2500 1\n Yb Yb1 1 0.6250 0.3750 0.2500 1\n Yb Yb2 1 0.6250 0.3750 0.7500 1\n Yb Yb3 1 0.1250 0.3750 0.7500 1\n P P4 1 0.1250 0.3750 0.2500 1\n P P5 1 0.1250 0.8750 0.2500 1\n P P6 1 0.1250 0.8750 0.7500 1\n P P7 1 0.6250 0.8750 0.7500 1\n O O8 1 0.4251 0.1698 0.3396 1\n O O9 1 0.9145 0.1698 0.3396 1\n O O10 1 0.4198 0.1751 0.8396 1\n O O11 1 0.8249 0.5802 0.1604 1\n O O12 1 0.4198 0.6645 0.8396 1\n O O13 1 0.3355 0.5802 0.1604 1\n O O14 1 0.8302 0.5749 0.6604 1\n O O15 1 0.8302 0.0855 0.6604 1\n", + "output": "data_image0\n_chemical_formula_structural Yb4P4O8Cm\n_chemical_formula_sum \"Yb4 P4 O8 Cm1\"\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6250 0.8750 0.2500 1.0000\n Yb Yb2 1.0000 0.6250 0.3750 0.2500 1.0000\n Yb Yb3 1.0000 0.6250 0.3750 0.7500 1.0000\n Yb Yb4 1.0000 0.1250 0.3750 0.7500 1.0000\n P P1 1.0000 0.1250 0.3750 0.2500 1.0000\n P P2 1.0000 0.1250 0.8750 0.2500 1.0000\n P P3 1.0000 0.1250 0.8750 0.7500 1.0000\n P P4 1.0000 0.6250 0.8750 0.7500 1.0000\n O O1 1.0000 0.4251 0.1698 0.3396 1.0000\n O O2 1.0000 0.9145 0.1698 0.3396 1.0000\n O O3 1.0000 0.4198 0.1751 0.8396 1.0000\n O O4 1.0000 0.8249 0.5802 0.1604 1.0000\n O O5 1.0000 0.4198 0.6645 0.8396 1.0000\n O O6 1.0000 0.3355 0.5802 0.1604 1.0000\n O O7 1.0000 0.8302 0.5749 0.6604 1.0000\n O O8 1.0000 0.8302 0.0855 0.6604 1.0000\n Cm Cm1 1.0000 0.7100 0.7507 0.7129 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 22 and 25 that are 2.5400 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_ZnRu2Br7N6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRu2Br7N6\n_chemical_formula_sum 'Zn2 Ru4 Br14 N12'\n_cell_volume 857.1797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2421 0.5258 0.7500 1\n Zn Zn1 1 0.7579 0.4742 0.2500 1\n Ru Ru2 1 0.7149 0.1731 0.7500 1\n Ru Ru3 1 0.2851 0.8269 0.2500 1\n Ru Ru4 1 0.8564 0.8463 0.7500 1\n Ru Ru5 1 0.1436 0.1537 0.2500 1\n Br Br6 1 0.0336 0.1036 0.7500 1\n Br Br7 1 0.9664 0.8964 0.2500 1\n Br Br8 1 0.6385 0.5789 0.4381 1\n Br Br9 1 0.3615 0.4211 0.5619 1\n Br Br10 1 0.3615 0.4211 0.9381 1\n Br Br11 1 0.6385 0.5789 0.0619 1\n Br Br12 1 0.6760 0.9669 0.9208 1\n Br Br13 1 0.3240 0.0331 0.0792 1\n Br Br14 1 0.3240 0.0331 0.4208 1\n Br Br15 1 0.6760 0.9669 0.5792 1\n Br Br16 1 0.2779 0.7530 0.7500 1\n Br Br17 1 0.7221 0.2470 0.2500 1\n Br Br18 1 0.9282 0.4691 0.7500 1\n Br Br19 1 0.0718 0.5309 0.2500 1\n N N20 1 0.0170 0.8287 0.8779 1\n N N21 1 0.9830 0.1713 0.1221 1\n N N22 1 0.9830 0.1713 0.3779 1\n N N23 1 0.0170 0.8287 0.6221 1\n N N24 1 0.7530 0.2769 0.8800 1\n N N25 1 0.2470 0.7231 0.1200 1\n N N26 1 0.2470 0.7231 0.3800 1\n N N27 1 0.7530 0.2769 0.6200 1\n N N28 1 0.7343 0.7063 0.7500 1\n N N29 1 0.2657 0.2937 0.2500 1\n N N30 1 0.4828 0.1348 0.7500 1\n N N31 1 0.5172 0.8652 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2Ru4Br14N12Co\n_chemical_formula_sum \"Zn2 Ru4 Br14 N12 Co1\"\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2421 0.5258 0.7500 1.0000\n Zn Zn2 1.0000 0.7579 0.4742 0.2500 1.0000\n Ru Ru1 1.0000 0.7149 0.1731 0.7500 1.0000\n Ru Ru2 1.0000 0.2851 0.8269 0.2500 1.0000\n Ru Ru3 1.0000 0.8564 0.8463 0.7500 1.0000\n Ru Ru4 1.0000 0.1436 0.1537 0.2500 1.0000\n Br Br1 1.0000 0.0336 0.1036 0.7500 1.0000\n Br Br2 1.0000 0.9664 0.8964 0.2500 1.0000\n Br Br3 1.0000 0.6385 0.5789 0.4381 1.0000\n Br Br4 1.0000 0.3615 0.4211 0.5619 1.0000\n Br Br5 1.0000 0.3615 0.4211 0.9381 1.0000\n Br Br6 1.0000 0.6385 0.5789 0.0619 1.0000\n Br Br7 1.0000 0.6760 0.9669 0.9208 1.0000\n Br Br8 1.0000 0.3240 0.0331 0.0792 1.0000\n Br Br9 1.0000 0.3240 0.0331 0.4208 1.0000\n Br Br10 1.0000 0.6760 0.9669 0.5792 1.0000\n Br Br11 1.0000 0.2779 0.7530 0.7500 1.0000\n Br Br12 1.0000 0.7221 0.2470 0.2500 1.0000\n Br Br13 1.0000 0.9282 0.4691 0.7500 1.0000\n Br Br14 1.0000 0.0718 0.5309 0.2500 1.0000\n N N1 1.0000 0.0170 0.8287 0.8779 1.0000\n N N2 1.0000 0.9830 0.1713 0.1222 1.0000\n N N3 1.0000 0.9830 0.1713 0.3779 1.0000\n N N4 1.0000 0.0170 0.8287 0.6222 1.0000\n N N5 1.0000 0.7530 0.2769 0.8800 1.0000\n N N6 1.0000 0.2470 0.7231 0.1200 1.0000\n N N7 1.0000 0.2470 0.7231 0.3800 1.0000\n N N8 1.0000 0.7530 0.2769 0.6200 1.0000\n N N9 1.0000 0.7343 0.7063 0.7500 1.0000\n N N10 1.0000 0.2657 0.2937 0.2500 1.0000\n N N11 1.0000 0.4828 0.1348 0.7500 1.0000\n N N12 1.0000 0.5172 0.8652 0.2500 1.0000\n Co Co1 1.0000 0.7732 0.3286 0.3043 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 2 and 12 that are 1.6500 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Yb(AlC)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(AlC)3\n_chemical_formula_sum 'Yb2 Al6 C6'\n_cell_volume 169.8853\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0000 0.0000 0.0000 1\n Yb Yb1 1 0.0000 0.0000 0.5000 1\n Al Al2 1 0.3333 0.6667 0.7500 1\n Al Al3 1 0.6667 0.3333 0.2500 1\n Al Al4 1 0.3333 0.6667 0.1327 1\n Al Al5 1 0.6667 0.3333 0.8673 1\n Al Al6 1 0.6667 0.3333 0.6327 1\n Al Al7 1 0.3333 0.6667 0.3673 1\n C C8 1 0.3333 0.6667 0.5910 1\n C C9 1 0.6667 0.3333 0.4090 1\n C C10 1 0.6667 0.3333 0.0910 1\n C C11 1 0.3333 0.6667 0.9090 1\n C C12 1 0.3333 0.6667 0.2500 1\n C C13 1 0.6667 0.3333 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Yb2Al6C6He\n_chemical_formula_sum \"Yb2 Al6 C6 He1\"\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Yb Yb2 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.7500 1.0000\n Al Al2 1.0000 0.6667 0.3333 0.2500 1.0000\n Al Al3 1.0000 0.3333 0.6667 0.1327 1.0000\n Al Al4 1.0000 0.6667 0.3333 0.8673 1.0000\n Al Al5 1.0000 0.6667 0.3333 0.6327 1.0000\n Al Al6 1.0000 0.3333 0.6667 0.3673 1.0000\n C C1 1.0000 0.3333 0.6667 0.5910 1.0000\n C C2 1.0000 0.6667 0.3333 0.4090 1.0000\n C C3 1.0000 0.6667 0.3333 0.0910 1.0000\n C C4 1.0000 0.3333 0.6667 0.9090 1.0000\n C C5 1.0000 0.3333 0.6667 0.2500 1.0000\n C C6 1.0000 0.6667 0.3333 0.7500 1.0000\n He He1 1.0000 0.3333 0.6667 0.6535 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 28 and 26 that are 1.4900 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_YCrGeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrGeO5\n_chemical_formula_sum 'Y4 Cr4 Ge4 O20'\n_cell_volume 366.9034\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.3566 0.3265 1\n Y Y1 1 0.5000 0.6434 0.6735 1\n Y Y2 1 0.5000 0.1434 0.8265 1\n Y Y3 1 0.5000 0.8566 0.1735 1\n Cr Cr4 1 0.2495 0.0000 0.5000 1\n Cr Cr5 1 0.7505 0.0000 0.5000 1\n Cr Cr6 1 0.7505 0.5000 0.0000 1\n Cr Cr7 1 0.2495 0.5000 0.0000 1\n Ge Ge8 1 0.0000 0.1173 0.1444 1\n Ge Ge9 1 0.0000 0.8827 0.8556 1\n Ge Ge10 1 0.0000 0.3826 0.6444 1\n Ge Ge11 1 0.0000 0.6173 0.3556 1\n O O12 1 0.2494 0.1108 0.2821 1\n O O13 1 0.7506 0.8892 0.7179 1\n O O14 1 0.2494 0.8892 0.7179 1\n O O15 1 0.7506 0.3892 0.7821 1\n O O16 1 0.7506 0.1108 0.2821 1\n O O17 1 0.2494 0.6108 0.2179 1\n O O18 1 0.7506 0.6108 0.2179 1\n O O19 1 0.2494 0.3892 0.7821 1\n O O20 1 0.0000 0.3426 0.0815 1\n O O21 1 0.0000 0.6574 0.9185 1\n O O22 1 0.0000 0.1574 0.5815 1\n O O23 1 0.0000 0.8426 0.4185 1\n O O24 1 0.5000 0.3316 0.0573 1\n O O25 1 0.5000 0.6684 0.9427 1\n O O26 1 0.5000 0.1684 0.5573 1\n O O27 1 0.5000 0.8316 0.4427 1\n O O28 1 0.2114 0.0000 0.0000 1\n O O29 1 0.7886 0.0000 0.0000 1\n O O30 1 0.7886 0.5000 0.5000 1\n O O31 1 0.2114 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Cr4Ge4O20Md\n_chemical_formula_sum \"Y4 Cr4 Ge4 O20 Md1\"\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.3566 0.3265 1.0000\n Y Y2 1.0000 0.5000 0.6434 0.6735 1.0000\n Y Y3 1.0000 0.5000 0.1434 0.8265 1.0000\n Y Y4 1.0000 0.5000 0.8566 0.1735 1.0000\n Cr Cr1 1.0000 0.2495 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.7505 0.0000 0.5000 1.0000\n Cr Cr3 1.0000 0.7505 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.2495 0.5000 0.0000 1.0000\n Ge Ge1 1.0000 0.0000 0.1174 0.1444 1.0000\n Ge Ge2 1.0000 0.0000 0.8827 0.8556 1.0000\n Ge Ge3 1.0000 0.0000 0.3826 0.6444 1.0000\n Ge Ge4 1.0000 0.0000 0.6173 0.3556 1.0000\n O O1 1.0000 0.2494 0.1108 0.2821 1.0000\n O O2 1.0000 0.7506 0.8892 0.7179 1.0000\n O O3 1.0000 0.2494 0.8892 0.7179 1.0000\n O O4 1.0000 0.7506 0.3892 0.7821 1.0000\n O O5 1.0000 0.7506 0.1108 0.2821 1.0000\n O O6 1.0000 0.2494 0.6108 0.2179 1.0000\n O O7 1.0000 0.7506 0.6108 0.2179 1.0000\n O O8 1.0000 0.2494 0.3892 0.7821 1.0000\n O O9 1.0000 0.0000 0.3426 0.0815 1.0000\n O O10 1.0000 0.0000 0.6574 0.9185 1.0000\n O O11 1.0000 0.0000 0.1574 0.5815 1.0000\n O O12 1.0000 0.0000 0.8426 0.4185 1.0000\n O O13 1.0000 0.5000 0.3316 0.0573 1.0000\n O O14 1.0000 0.5000 0.6684 0.9427 1.0000\n O O15 1.0000 0.5000 0.1684 0.5573 1.0000\n O O16 1.0000 0.5000 0.8316 0.4427 1.0000\n O O17 1.0000 0.2114 0.0000 0.0000 1.0000\n O O18 1.0000 0.7886 0.0000 0.0000 1.0000\n O O19 1.0000 0.7886 0.5000 0.5000 1.0000\n O O20 1.0000 0.2114 0.5000 0.5000 1.0000\n Md Md1 1.0000 0.2947 0.0486 0.1608 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 8 and 0 that are 2.2600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Y3Ga9Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Ga9Cu2\n_chemical_formula_sum 'Y3 Ga9 Cu2'\n_cell_volume 248.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3193 0.3193 0.0000 1\n Y Y1 1 0.6807 0.6807 -0.0000 1\n Y Y2 1 0.0000 -0.0000 0.0000 1\n Ga Ga3 1 0.7098 0.3381 0.3717 1\n Ga Ga4 1 0.2902 0.6619 0.6283 1\n Ga Ga5 1 0.9664 0.3381 0.6283 1\n Ga Ga6 1 0.0336 0.6619 0.3717 1\n Ga Ga7 1 0.4084 0.1305 0.2779 1\n Ga Ga8 1 0.5916 0.8695 0.7221 1\n Ga Ga9 1 0.8526 0.1305 0.7221 1\n Ga Ga10 1 0.1474 0.8695 0.2779 1\n Ga Ga11 1 0.5000 -0.0000 0.5000 1\n Cu Cu12 1 0.7196 0.5000 0.2196 1\n Cu Cu13 1 0.2804 0.5000 0.7804 1\n", + "output": "data_image0\n_chemical_formula_structural Y3Ga9Cu2Ca\n_chemical_formula_sum \"Y3 Ga9 Cu2 Ca1\"\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3193 0.3193 0.0000 1.0000\n Y Y2 1.0000 0.6807 0.6807 0.0000 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.7098 0.3381 0.3717 1.0000\n Ga Ga2 1.0000 0.2902 0.6619 0.6283 1.0000\n Ga Ga3 1.0000 0.9664 0.3381 0.6283 1.0000\n Ga Ga4 1.0000 0.0336 0.6619 0.3717 1.0000\n Ga Ga5 1.0000 0.4084 0.1305 0.2779 1.0000\n Ga Ga6 1.0000 0.5916 0.8695 0.7221 1.0000\n Ga Ga7 1.0000 0.8526 0.1305 0.7221 1.0000\n Ga Ga8 1.0000 0.1474 0.8695 0.2779 1.0000\n Ga Ga9 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu1 1.0000 0.7196 0.5000 0.2196 1.0000\n Cu Cu2 1.0000 0.2804 0.5000 0.7804 1.0000\n Ca Ca1 1.0000 0.3915 0.4652 0.1914 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 9 and 7 that are 2.7300 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Tm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm5Ga3\n_chemical_formula_sum 'Tm10 Ga6'\n_cell_volume 391.3068\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8534 0.1466 0.5000 1\n Tm Tm1 1 0.1466 0.8534 0.5000 1\n Tm Tm2 1 0.8145 0.1855 -0.0000 1\n Tm Tm3 1 0.1855 0.8145 -0.0000 1\n Tm Tm4 1 0.5053 0.7460 0.2650 1\n Tm Tm5 1 0.4947 0.2540 0.7350 1\n Tm Tm6 1 0.2540 0.4947 0.7350 1\n Tm Tm7 1 0.7460 0.5053 0.2650 1\n Tm Tm8 1 0.2686 0.2686 0.2254 1\n Tm Tm9 1 0.7314 0.7314 0.7746 1\n Ga Ga10 1 0.9096 0.9096 0.1870 1\n Ga Ga11 1 0.0904 0.0904 0.8130 1\n Ga Ga12 1 0.5019 0.0974 0.2895 1\n Ga Ga13 1 0.4981 0.9026 0.7105 1\n Ga Ga14 1 0.9026 0.4981 0.7105 1\n Ga Ga15 1 0.0974 0.5019 0.2895 1\n", + "output": "data_image0\n_chemical_formula_structural Tm10Ga6Pr\n_chemical_formula_sum \"Tm10 Ga6 Pr1\"\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.8534 0.1466 0.5000 1.0000\n Tm Tm2 1.0000 0.1466 0.8534 0.5000 1.0000\n Tm Tm3 1.0000 0.8145 0.1855 0.0000 1.0000\n Tm Tm4 1.0000 0.1855 0.8145 0.0000 1.0000\n Tm Tm5 1.0000 0.5053 0.7460 0.2650 1.0000\n Tm Tm6 1.0000 0.4947 0.2540 0.7350 1.0000\n Tm Tm7 1.0000 0.2540 0.4947 0.7350 1.0000\n Tm Tm8 1.0000 0.7460 0.5053 0.2650 1.0000\n Tm Tm9 1.0000 0.2686 0.2686 0.2254 1.0000\n Tm Tm10 1.0000 0.7314 0.7314 0.7746 1.0000\n Ga Ga1 1.0000 0.9096 0.9096 0.1870 1.0000\n Ga Ga2 1.0000 0.0904 0.0904 0.8130 1.0000\n Ga Ga3 1.0000 0.5019 0.0974 0.2895 1.0000\n Ga Ga4 1.0000 0.4981 0.9026 0.7105 1.0000\n Ga Ga5 1.0000 0.9026 0.4981 0.7105 1.0000\n Ga Ga6 1.0000 0.0974 0.5019 0.2895 1.0000\n Pr Pr1 1.0000 0.7418 0.5702 0.4114 1.0000\n" + }, + { + "action_prompt": "Insert Lv between atoms at indices 7 and 9 that are 2.7400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_TlBi3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBi3F10\n_chemical_formula_sum 'Tl2 Bi6 F20'\n_cell_volume 431.8613\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.2500 0.2500 1\n Tl Tl1 1 0.7500 0.7500 0.7500 1\n Bi Bi2 1 0.7593 0.2407 0.2407 1\n Bi Bi3 1 0.2407 0.7593 0.7593 1\n Bi Bi4 1 0.2407 0.7593 0.2407 1\n Bi Bi5 1 0.7593 0.2407 0.7593 1\n Bi Bi6 1 0.2407 0.2407 0.7593 1\n Bi Bi7 1 0.7593 0.7593 0.2407 1\n F F8 1 0.8289 0.5000 0.5000 1\n F F9 1 0.1711 0.5000 0.5000 1\n F F10 1 0.5000 0.8289 0.1711 1\n F F11 1 0.5000 0.1711 0.8289 1\n F F12 1 0.5000 0.8289 0.5000 1\n F F13 1 0.1711 0.5000 0.8289 1\n F F14 1 0.5000 0.1711 0.5000 1\n F F15 1 0.8289 0.5000 0.1711 1\n F F16 1 0.5000 0.5000 0.8289 1\n F F17 1 0.5000 0.5000 0.1711 1\n F F18 1 0.1711 0.8289 0.5000 1\n F F19 1 0.8289 0.1711 0.5000 1\n F F20 1 0.1133 0.1133 0.1133 1\n F F21 1 0.8867 0.8867 0.8867 1\n F F22 1 0.1133 0.1133 0.6601 1\n F F23 1 0.1133 0.6601 0.1133 1\n F F24 1 0.8867 0.8867 0.3399 1\n F F25 1 0.8867 0.3399 0.8867 1\n F F26 1 0.6601 0.1133 0.1133 1\n F F27 1 0.3399 0.8867 0.8867 1\n", + "output": "data_image0\n_chemical_formula_structural Tl2Bi6F20Lv\n_chemical_formula_sum \"Tl2 Bi6 F20 Lv1\"\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tl Tl2 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7593 0.2407 0.2407 1.0000\n Bi Bi2 1.0000 0.2407 0.7593 0.7593 1.0000\n Bi Bi3 1.0000 0.2407 0.7593 0.2407 1.0000\n Bi Bi4 1.0000 0.7593 0.2407 0.7593 1.0000\n Bi Bi5 1.0000 0.2407 0.2407 0.7593 1.0000\n Bi Bi6 1.0000 0.7593 0.7593 0.2407 1.0000\n F F1 1.0000 0.8289 0.5000 0.5000 1.0000\n F F2 1.0000 0.1711 0.5000 0.5000 1.0000\n F F3 1.0000 0.5000 0.8289 0.1711 1.0000\n F F4 1.0000 0.5000 0.1711 0.8289 1.0000\n F F5 1.0000 0.5000 0.8289 0.5000 1.0000\n F F6 1.0000 0.1711 0.5000 0.8289 1.0000\n F F7 1.0000 0.5000 0.1711 0.5000 1.0000\n F F8 1.0000 0.8289 0.5000 0.1711 1.0000\n F F9 1.0000 0.5000 0.5000 0.8289 1.0000\n F F10 1.0000 0.5000 0.5000 0.1711 1.0000\n F F11 1.0000 0.1711 0.8289 0.5000 1.0000\n F F12 1.0000 0.8289 0.1711 0.5000 1.0000\n F F13 1.0000 0.1133 0.1133 0.1133 1.0000\n F F14 1.0000 0.8867 0.8867 0.8867 1.0000\n F F15 1.0000 0.1133 0.1133 0.6601 1.0000\n F F16 1.0000 0.1133 0.6601 0.1133 1.0000\n F F17 1.0000 0.8867 0.8867 0.3399 1.0000\n F F18 1.0000 0.8867 0.3399 0.8867 1.0000\n F F19 1.0000 0.6601 0.1133 0.1133 1.0000\n F F20 1.0000 0.3399 0.8867 0.8867 1.0000\n Lv Lv1 1.0000 0.4636 0.6290 0.3710 1.0000\n" + }, + { + "action_prompt": "Insert Rh between atoms at indices 31 and 2 that are 10.4200 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_Tl3SnI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3SnI5\n_chemical_formula_sum 'Tl12 Sn4 I20'\n_cell_volume 1485.0069\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.4386 0.4116 0.2135 1\n Tl Tl1 1 0.0614 0.5884 0.7135 1\n Tl Tl2 1 0.5614 0.9116 0.2865 1\n Tl Tl3 1 0.9386 0.0884 0.7865 1\n Tl Tl4 1 0.7250 0.2929 0.0528 1\n Tl Tl5 1 0.7750 0.7071 0.5528 1\n Tl Tl6 1 0.2750 0.7929 0.4472 1\n Tl Tl7 1 0.2251 0.2071 0.9472 1\n Tl Tl8 1 0.0849 0.6688 0.0248 1\n Tl Tl9 1 0.4151 0.3312 0.5248 1\n Tl Tl10 1 0.9151 0.1688 0.4752 1\n Tl Tl11 1 0.5849 0.8312 0.9752 1\n Sn Sn12 1 0.0773 0.0588 0.2021 1\n Sn Sn13 1 0.4227 0.9412 0.7021 1\n Sn Sn14 1 0.9227 0.5588 0.2979 1\n Sn Sn15 1 0.5773 0.4412 0.7979 1\n I I16 1 0.3981 0.0525 0.1100 1\n I I17 1 0.1019 0.9475 0.6100 1\n I I18 1 0.6019 0.5525 0.3900 1\n I I19 1 0.8981 0.4475 0.8900 1\n I I20 1 0.0756 0.4956 0.4772 1\n I I21 1 0.4244 0.5044 0.9772 1\n I I22 1 0.9244 0.9956 0.0228 1\n I I23 1 0.5756 0.0044 0.5228 1\n I I24 1 0.2624 0.1507 0.3497 1\n I I25 1 0.2376 0.8493 0.8497 1\n I I26 1 0.7376 0.6507 0.1503 1\n I I27 1 0.7624 0.3493 0.6503 1\n I I28 1 0.0859 0.3480 0.1340 1\n I I29 1 0.4141 0.6520 0.6340 1\n I I30 1 0.9141 0.8480 0.3660 1\n I I31 1 0.5859 0.1520 0.8660 1\n I I32 1 0.2246 0.7042 0.2259 1\n I I33 1 0.2754 0.2958 0.7259 1\n I I34 1 0.7754 0.2042 0.2741 1\n I I35 1 0.7246 0.7958 0.7741 1\n", + "output": "data_image0\n_chemical_formula_structural Tl12Sn4I20Rh\n_chemical_formula_sum \"Tl12 Sn4 I20 Rh1\"\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.4386 0.4116 0.2135 1.0000\n Tl Tl2 1.0000 0.0614 0.5884 0.7135 1.0000\n Tl Tl3 1.0000 0.5614 0.9116 0.2865 1.0000\n Tl Tl4 1.0000 0.9386 0.0884 0.7865 1.0000\n Tl Tl5 1.0000 0.7250 0.2929 0.0528 1.0000\n Tl Tl6 1.0000 0.7750 0.7071 0.5528 1.0000\n Tl Tl7 1.0000 0.2749 0.7929 0.4472 1.0000\n Tl Tl8 1.0000 0.2250 0.2071 0.9472 1.0000\n Tl Tl9 1.0000 0.0849 0.6688 0.0248 1.0000\n Tl Tl10 1.0000 0.4151 0.3312 0.5248 1.0000\n Tl Tl11 1.0000 0.9151 0.1688 0.4752 1.0000\n Tl Tl12 1.0000 0.5849 0.8312 0.9752 1.0000\n Sn Sn1 1.0000 0.0773 0.0588 0.2021 1.0000\n Sn Sn2 1.0000 0.4227 0.9412 0.7021 1.0000\n Sn Sn3 1.0000 0.9227 0.5588 0.2979 1.0000\n Sn Sn4 1.0000 0.5773 0.4412 0.7979 1.0000\n I I1 1.0000 0.3981 0.0525 0.1100 1.0000\n I I2 1.0000 0.1019 0.9475 0.6100 1.0000\n I I3 1.0000 0.6019 0.5525 0.3900 1.0000\n I I4 1.0000 0.8981 0.4475 0.8900 1.0000\n I I5 1.0000 0.0756 0.4956 0.4772 1.0000\n I I6 1.0000 0.4244 0.5044 0.9772 1.0000\n I I7 1.0000 0.9244 0.9956 0.0228 1.0000\n I I8 1.0000 0.5756 0.0044 0.5228 1.0000\n I I9 1.0000 0.2624 0.1507 0.3497 1.0000\n I I10 1.0000 0.2376 0.8493 0.8497 1.0000\n I I11 1.0000 0.7376 0.6507 0.1503 1.0000\n I I12 1.0000 0.7624 0.3493 0.6503 1.0000\n I I13 1.0000 0.0859 0.3480 0.1340 1.0000\n I I14 1.0000 0.4141 0.6520 0.6340 1.0000\n I I15 1.0000 0.9141 0.8480 0.3660 1.0000\n I I16 1.0000 0.5859 0.1520 0.8660 1.0000\n I I17 1.0000 0.2246 0.7042 0.2259 1.0000\n I I18 1.0000 0.2754 0.2958 0.7259 1.0000\n I I19 1.0000 0.7754 0.2042 0.2741 1.0000\n I I20 1.0000 0.7246 0.7958 0.7741 1.0000\n Rh Rh1 1.0000 0.5649 0.8030 0.3694 1.0000\n" + }, + { + "action_prompt": "Insert Te between atoms at indices 48 and 33 that are 2.9000 Å from 48 in the cif file.", + "input": "# generated using pymatgen\ndata_TlAsO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAsO6\n_chemical_formula_sum 'Tl8 As8 O48'\n_cell_volume 1053.0156\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3577 0.6238 0.6739 1\n Tl Tl1 1 0.6423 0.3762 0.3261 1\n Tl Tl2 1 0.1423 0.1238 0.3261 1\n Tl Tl3 1 0.6423 0.8762 0.1739 1\n Tl Tl4 1 0.8577 0.8762 0.6739 1\n Tl Tl5 1 0.3577 0.1238 0.8261 1\n Tl Tl6 1 0.8577 0.3762 0.8261 1\n Tl Tl7 1 0.1423 0.6238 0.1739 1\n As As8 1 0.0416 0.6631 0.8687 1\n As As9 1 0.9584 0.3369 0.1313 1\n As As10 1 0.4584 0.1631 0.1313 1\n As As11 1 0.9584 0.8369 0.3687 1\n As As12 1 0.5416 0.8369 0.8687 1\n As As13 1 0.0416 0.1631 0.6313 1\n As As14 1 0.5416 0.3369 0.6313 1\n As As15 1 0.4584 0.6631 0.3687 1\n O O16 1 0.5146 0.6700 0.5178 1\n O O17 1 0.4854 0.3300 0.4822 1\n O O18 1 0.9854 0.1700 0.4822 1\n O O19 1 0.4854 0.8300 0.0178 1\n O O20 1 0.0146 0.8300 0.5178 1\n O O21 1 0.5146 0.1700 0.9822 1\n O O22 1 0.0146 0.3300 0.9822 1\n O O23 1 0.9854 0.6700 0.0178 1\n O O24 1 0.2207 0.6004 0.8578 1\n O O25 1 0.7793 0.3996 0.1422 1\n O O26 1 0.2793 0.1004 0.1422 1\n O O27 1 0.7793 0.8996 0.3578 1\n O O28 1 0.7207 0.8996 0.8578 1\n O O29 1 0.2207 0.1004 0.6422 1\n O O30 1 0.7207 0.3996 0.6422 1\n O O31 1 0.2793 0.6004 0.3578 1\n O O32 1 0.4220 0.9264 0.7804 1\n O O33 1 0.5780 0.0736 0.2196 1\n O O34 1 0.0780 0.4264 0.2196 1\n O O35 1 0.5780 0.5736 0.2804 1\n O O36 1 0.9220 0.5736 0.7804 1\n O O37 1 0.4220 0.4264 0.7196 1\n O O38 1 0.9220 0.0736 0.7196 1\n O O39 1 0.0780 0.9264 0.2804 1\n O O40 1 0.1869 0.5590 0.5260 1\n O O41 1 0.8131 0.4410 0.4740 1\n O O42 1 0.3131 0.0590 0.4740 1\n O O43 1 0.8131 0.9410 0.0260 1\n O O44 1 0.6869 0.9410 0.5260 1\n O O45 1 0.1869 0.0590 0.9740 1\n O O46 1 0.6869 0.4410 0.9740 1\n O O47 1 0.3131 0.5590 0.0260 1\n O O48 1 0.2398 0.8158 0.6777 1\n O O49 1 0.7602 0.1842 0.3223 1\n O O50 1 0.2602 0.3158 0.3223 1\n O O51 1 0.7602 0.6842 0.1777 1\n O O52 1 0.7398 0.6842 0.6777 1\n O O53 1 0.2398 0.3158 0.8223 1\n O O54 1 0.7398 0.1842 0.8223 1\n O O55 1 0.2602 0.8158 0.1777 1\n O O56 1 0.0464 0.8104 0.8012 1\n O O57 1 0.9536 0.1896 0.1988 1\n O O58 1 0.4536 0.3104 0.1988 1\n O O59 1 0.9536 0.6896 0.3012 1\n O O60 1 0.5464 0.6896 0.8012 1\n O O61 1 0.0464 0.3104 0.6988 1\n O O62 1 0.5464 0.1896 0.6988 1\n O O63 1 0.4536 0.8104 0.3012 1\n", + "output": "data_image0\n_chemical_formula_structural Tl8As8O48Te\n_chemical_formula_sum \"Tl8 As8 O48 Te1\"\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.3577 0.6238 0.6739 1.0000\n Tl Tl2 1.0000 0.6423 0.3762 0.3261 1.0000\n Tl Tl3 1.0000 0.1423 0.1238 0.3261 1.0000\n Tl Tl4 1.0000 0.6423 0.8762 0.1739 1.0000\n Tl Tl5 1.0000 0.8577 0.8762 0.6739 1.0000\n Tl Tl6 1.0000 0.3577 0.1238 0.8261 1.0000\n Tl Tl7 1.0000 0.8577 0.3762 0.8261 1.0000\n Tl Tl8 1.0000 0.1423 0.6238 0.1739 1.0000\n As As1 1.0000 0.0416 0.6631 0.8687 1.0000\n As As2 1.0000 0.9584 0.3369 0.1313 1.0000\n As As3 1.0000 0.4584 0.1631 0.1313 1.0000\n As As4 1.0000 0.9584 0.8369 0.3687 1.0000\n As As5 1.0000 0.5416 0.8369 0.8687 1.0000\n As As6 1.0000 0.0416 0.1631 0.6313 1.0000\n As As7 1.0000 0.5416 0.3369 0.6313 1.0000\n As As8 1.0000 0.4584 0.6631 0.3687 1.0000\n O O1 1.0000 0.5146 0.6700 0.5178 1.0000\n O O2 1.0000 0.4854 0.3300 0.4822 1.0000\n O O3 1.0000 0.9854 0.1700 0.4822 1.0000\n O O4 1.0000 0.4854 0.8300 0.0178 1.0000\n O O5 1.0000 0.0146 0.8300 0.5178 1.0000\n O O6 1.0000 0.5146 0.1700 0.9822 1.0000\n O O7 1.0000 0.0146 0.3300 0.9822 1.0000\n O O8 1.0000 0.9854 0.6700 0.0178 1.0000\n O O9 1.0000 0.2207 0.6004 0.8578 1.0000\n O O10 1.0000 0.7793 0.3996 0.1422 1.0000\n O O11 1.0000 0.2793 0.1004 0.1422 1.0000\n O O12 1.0000 0.7793 0.8996 0.3578 1.0000\n O O13 1.0000 0.7207 0.8996 0.8578 1.0000\n O O14 1.0000 0.2207 0.1004 0.6422 1.0000\n O O15 1.0000 0.7207 0.3996 0.6422 1.0000\n O O16 1.0000 0.2793 0.6004 0.3578 1.0000\n O O17 1.0000 0.4220 0.9264 0.7804 1.0000\n O O18 1.0000 0.5780 0.0736 0.2196 1.0000\n O O19 1.0000 0.0780 0.4264 0.2196 1.0000\n O O20 1.0000 0.5780 0.5736 0.2804 1.0000\n O O21 1.0000 0.9220 0.5736 0.7804 1.0000\n O O22 1.0000 0.4220 0.4264 0.7196 1.0000\n O O23 1.0000 0.9220 0.0736 0.7196 1.0000\n O O24 1.0000 0.0780 0.9264 0.2804 1.0000\n O O25 1.0000 0.1869 0.5590 0.5260 1.0000\n O O26 1.0000 0.8131 0.4410 0.4740 1.0000\n O O27 1.0000 0.3131 0.0590 0.4740 1.0000\n O O28 1.0000 0.8131 0.9410 0.0260 1.0000\n O O29 1.0000 0.6869 0.9410 0.5260 1.0000\n O O30 1.0000 0.1869 0.0590 0.9740 1.0000\n O O31 1.0000 0.6869 0.4410 0.9740 1.0000\n O O32 1.0000 0.3131 0.5590 0.0260 1.0000\n O O33 1.0000 0.2398 0.8158 0.6777 1.0000\n O O34 1.0000 0.7602 0.1842 0.3223 1.0000\n O O35 1.0000 0.2602 0.3158 0.3223 1.0000\n O O36 1.0000 0.7602 0.6842 0.1777 1.0000\n O O37 1.0000 0.7398 0.6842 0.6777 1.0000\n O O38 1.0000 0.2398 0.3158 0.8223 1.0000\n O O39 1.0000 0.7398 0.1842 0.8223 1.0000\n O O40 1.0000 0.2602 0.8158 0.1777 1.0000\n O O41 1.0000 0.0464 0.8104 0.8012 1.0000\n O O42 1.0000 0.9536 0.1896 0.1988 1.0000\n O O43 1.0000 0.4536 0.3104 0.1988 1.0000\n O O44 1.0000 0.9536 0.6896 0.3012 1.0000\n O O45 1.0000 0.5464 0.6896 0.8012 1.0000\n O O46 1.0000 0.0464 0.3104 0.6988 1.0000\n O O47 1.0000 0.5464 0.1896 0.6988 1.0000\n O O48 1.0000 0.4536 0.8104 0.3012 1.0000\n Te Te1 1.0000 0.3390 0.5981 0.5434 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 9 and 3 that are 0.7500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_TbSbIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSbIr\n_chemical_formula_sum 'Tb4 Sb4 Ir4'\n_cell_volume 255.3605\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.2500 0.5125 0.1941 1\n Tb Tb1 1 0.7500 0.4875 0.8059 1\n Tb Tb2 1 0.7500 0.9875 0.6941 1\n Tb Tb3 1 0.2500 0.0125 0.3059 1\n Sb Sb4 1 0.2500 0.6788 0.5878 1\n Sb Sb5 1 0.7500 0.3212 0.4122 1\n Sb Sb6 1 0.7500 0.8212 0.0878 1\n Sb Sb7 1 0.2500 0.1788 0.9122 1\n Ir Ir8 1 0.2500 0.7934 0.9124 1\n Ir Ir9 1 0.7500 0.2066 0.0876 1\n Ir Ir10 1 0.7500 0.7066 0.4124 1\n Ir Ir11 1 0.2500 0.2934 0.5876 1\n", + "output": "data_image0\n_chemical_formula_structural Tb4Sb4Ir4Ac\n_chemical_formula_sum \"Tb4 Sb4 Ir4 Ac1\"\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.2500 0.5125 0.1941 1.0000\n Tb Tb2 1.0000 0.7500 0.4875 0.8059 1.0000\n Tb Tb3 1.0000 0.7500 0.9875 0.6941 1.0000\n Tb Tb4 1.0000 0.2500 0.0125 0.3059 1.0000\n Sb Sb1 1.0000 0.2500 0.6788 0.5878 1.0000\n Sb Sb2 1.0000 0.7500 0.3212 0.4122 1.0000\n Sb Sb3 1.0000 0.7500 0.8212 0.0878 1.0000\n Sb Sb4 1.0000 0.2500 0.1788 0.9122 1.0000\n Ir Ir1 1.0000 0.2500 0.7934 0.9124 1.0000\n Ir Ir2 1.0000 0.7500 0.2066 0.0876 1.0000\n Ir Ir3 1.0000 0.7500 0.7066 0.4124 1.0000\n Ir Ir4 1.0000 0.2500 0.2934 0.5876 1.0000\n Ac Ac1 1.0000 0.6309 0.1604 0.1396 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 25 and 24 that are 2.2400 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Tb(Al5Ru)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(Al5Ru)2\n_chemical_formula_sum 'Tb2 Al20 Ru4'\n_cell_volume 417.9527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.8734 0.1266 0.7500 1\n Tb Tb1 1 0.1266 0.8734 0.2500 1\n Al Al2 1 0.6233 0.3767 0.5501 1\n Al Al3 1 0.3767 0.6233 0.4499 1\n Al Al4 1 0.3767 0.6233 0.0501 1\n Al Al5 1 0.6233 0.3767 0.9499 1\n Al Al6 1 0.2269 0.2269 0.5000 1\n Al Al7 1 0.7731 0.7731 0.5000 1\n Al Al8 1 0.7731 0.7731 0.0000 1\n Al Al9 1 0.2269 0.2269 0.0000 1\n Al Al10 1 0.8417 0.1583 0.1005 1\n Al Al11 1 0.1583 0.8417 0.8995 1\n Al Al12 1 0.1583 0.8417 0.6005 1\n Al Al13 1 0.8417 0.1583 0.3995 1\n Al Al14 1 0.8600 0.5895 0.7500 1\n Al Al15 1 0.1400 0.4105 0.2500 1\n Al Al16 1 0.4105 0.1400 0.7500 1\n Al Al17 1 0.5895 0.8600 0.2500 1\n Al Al18 1 0.2193 0.4811 0.7500 1\n Al Al19 1 0.7807 0.5189 0.2500 1\n Al Al20 1 0.5189 0.7807 0.7500 1\n Al Al21 1 0.4811 0.2193 0.2500 1\n Ru Ru22 1 0.0000 0.5000 0.5000 1\n Ru Ru23 1 0.0000 0.5000 0.0000 1\n Ru Ru24 1 0.5000 -0.0000 0.0000 1\n Ru Ru25 1 0.5000 -0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Tb2Al20Ru4Tm\n_chemical_formula_sum \"Tb2 Al20 Ru4 Tm1\"\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.8734 0.1266 0.7500 1.0000\n Tb Tb2 1.0000 0.1266 0.8734 0.2500 1.0000\n Al Al1 1.0000 0.6233 0.3767 0.5501 1.0000\n Al Al2 1.0000 0.3767 0.6233 0.4499 1.0000\n Al Al3 1.0000 0.3767 0.6233 0.0501 1.0000\n Al Al4 1.0000 0.6233 0.3767 0.9499 1.0000\n Al Al5 1.0000 0.2269 0.2269 0.5000 1.0000\n Al Al6 1.0000 0.7731 0.7731 0.5000 1.0000\n Al Al7 1.0000 0.7731 0.7731 0.0000 1.0000\n Al Al8 1.0000 0.2269 0.2269 0.0000 1.0000\n Al Al9 1.0000 0.8417 0.1583 0.1005 1.0000\n Al Al10 1.0000 0.1583 0.8417 0.8995 1.0000\n Al Al11 1.0000 0.1583 0.8417 0.6005 1.0000\n Al Al12 1.0000 0.8417 0.1583 0.3995 1.0000\n Al Al13 1.0000 0.8600 0.5895 0.7500 1.0000\n Al Al14 1.0000 0.1400 0.4105 0.2500 1.0000\n Al Al15 1.0000 0.4105 0.1400 0.7500 1.0000\n Al Al16 1.0000 0.5895 0.8600 0.2500 1.0000\n Al Al17 1.0000 0.2193 0.4811 0.7500 1.0000\n Al Al18 1.0000 0.7807 0.5189 0.2500 1.0000\n Al Al19 1.0000 0.5189 0.7807 0.7500 1.0000\n Al Al20 1.0000 0.4811 0.2193 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ru Ru2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru4 1.0000 0.5000 0.0000 0.5000 1.0000\n Tm Tm1 1.0000 0.5000 0.0000 0.2533 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 15 and 5 that are 1.0500 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_TlBr4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBr4N\n_chemical_formula_sum 'Tl4 Br16 N4'\n_cell_volume 1011.3482\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0000 0.6443 1\n Tl Tl1 1 0.7500 0.0000 0.3557 1\n Tl Tl2 1 0.2500 0.5000 0.8557 1\n Tl Tl3 1 0.7500 0.5000 0.1443 1\n Br Br4 1 0.0714 0.1938 0.5645 1\n Br Br5 1 0.9286 0.8062 0.4355 1\n Br Br6 1 0.4286 0.8062 0.5645 1\n Br Br7 1 0.4286 0.6938 0.9355 1\n Br Br8 1 0.5714 0.1938 0.4355 1\n Br Br9 1 0.5714 0.3062 0.0645 1\n Br Br10 1 0.0714 0.3062 0.9355 1\n Br Br11 1 0.9286 0.6938 0.0645 1\n Br Br12 1 0.0000 0.1130 0.1996 1\n Br Br13 1 1.0000 0.8870 0.8004 1\n Br Br14 1 0.5000 0.8870 0.1996 1\n Br Br15 1 0.5000 0.6130 0.3004 1\n Br Br16 1 0.5000 0.1130 0.8004 1\n Br Br17 1 0.5000 0.3870 0.6996 1\n Br Br18 1 0.0000 0.3870 0.3004 1\n Br Br19 1 1.0000 0.6130 0.6996 1\n N N20 1 0.1427 0.2500 0.2500 1\n N N21 1 0.8573 0.7500 0.7500 1\n N N22 1 0.3573 0.7500 0.2500 1\n N N23 1 0.6427 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4Br16N4Tb\n_chemical_formula_sum \"Tl4 Br16 N4 Tb1\"\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0000 0.6443 1.0000\n Tl Tl2 1.0000 0.7500 0.0000 0.3557 1.0000\n Tl Tl3 1.0000 0.2500 0.5000 0.8557 1.0000\n Tl Tl4 1.0000 0.7500 0.5000 0.1443 1.0000\n Br Br1 1.0000 0.0714 0.1938 0.5645 1.0000\n Br Br2 1.0000 0.9286 0.8062 0.4355 1.0000\n Br Br3 1.0000 0.4286 0.8062 0.5645 1.0000\n Br Br4 1.0000 0.4286 0.6938 0.9355 1.0000\n Br Br5 1.0000 0.5714 0.1938 0.4355 1.0000\n Br Br6 1.0000 0.5714 0.3062 0.0645 1.0000\n Br Br7 1.0000 0.0714 0.3062 0.9355 1.0000\n Br Br8 1.0000 0.9286 0.6938 0.0645 1.0000\n Br Br9 1.0000 0.0000 0.1130 0.1996 1.0000\n Br Br10 1.0000 1.0000 0.8870 0.8004 1.0000\n Br Br11 1.0000 0.5000 0.8870 0.1996 1.0000\n Br Br12 1.0000 0.5000 0.6130 0.3004 1.0000\n Br Br13 1.0000 0.5000 0.1130 0.8004 1.0000\n Br Br14 1.0000 0.5000 0.3870 0.6996 1.0000\n Br Br15 1.0000 0.0000 0.3870 0.3004 1.0000\n Br Br16 1.0000 1.0000 0.6130 0.6996 1.0000\n N N1 1.0000 0.1427 0.2500 0.2500 1.0000\n N N2 1.0000 0.8573 0.7500 0.7500 1.0000\n N N3 1.0000 0.3573 0.7500 0.2500 1.0000\n N N4 1.0000 0.6427 0.2500 0.7500 1.0000\n Tb Tb1 1.0000 0.6084 0.6618 0.3346 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 0 and 3 that are 4.1700 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_SnIBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnIBr\n_chemical_formula_sum 'Sn4 I4 Br4'\n_cell_volume 443.5784\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2500 0.6105 0.6573 1\n Sn Sn1 1 0.7500 0.3895 0.3427 1\n Sn Sn2 1 0.7500 0.8895 0.1573 1\n Sn Sn3 1 0.2500 0.1105 0.8427 1\n I I4 1 0.2500 0.5153 0.1796 1\n I I5 1 0.7500 0.4847 0.8204 1\n I I6 1 0.7500 0.9847 0.6796 1\n I I7 1 0.2500 0.0153 0.3204 1\n Br Br8 1 0.2500 0.8412 0.9529 1\n Br Br9 1 0.7500 0.1588 0.0471 1\n Br Br10 1 0.7500 0.6588 0.4529 1\n Br Br11 1 0.2500 0.3412 0.5471 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4I4Br4Hf\n_chemical_formula_sum \"Sn4 I4 Br4 Hf1\"\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2500 0.6105 0.6573 1.0000\n Sn Sn2 1.0000 0.7500 0.3895 0.3427 1.0000\n Sn Sn3 1.0000 0.7500 0.8895 0.1573 1.0000\n Sn Sn4 1.0000 0.2500 0.1105 0.8427 1.0000\n I I1 1.0000 0.2500 0.5153 0.1796 1.0000\n I I2 1.0000 0.7500 0.4847 0.8204 1.0000\n I I3 1.0000 0.7500 0.9847 0.6796 1.0000\n I I4 1.0000 0.2500 0.0153 0.3204 1.0000\n Br Br1 1.0000 0.2500 0.8412 0.9529 1.0000\n Br Br2 1.0000 0.7500 0.1588 0.0471 1.0000\n Br Br3 1.0000 0.7500 0.6588 0.4529 1.0000\n Br Br4 1.0000 0.2500 0.3412 0.5471 1.0000\n Hf Hf1 1.0000 0.2500 0.1932 0.8121 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 15 and 12 that are 1.2400 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Sc2SnAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2SnAu2\n_chemical_formula_sum 'Sc8 Sn4 Au8'\n_cell_volume 417.2777\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1510 0.1510 0.0000 1\n Sc Sc1 1 0.8490 0.8490 0.0000 1\n Sc Sc2 1 0.6510 0.3490 0.5000 1\n Sc Sc3 1 0.3490 0.6510 0.5000 1\n Sc Sc4 1 0.6839 0.3161 0.0000 1\n Sc Sc5 1 0.3161 0.6839 0.0000 1\n Sc Sc6 1 0.8161 0.8161 0.5000 1\n Sc Sc7 1 0.1839 0.1839 0.5000 1\n Sn Sn8 1 0.5000 0.0000 0.2500 1\n Sn Sn9 1 0.5000 0.0000 0.7500 1\n Sn Sn10 1 0.0000 0.5000 0.2500 1\n Sn Sn11 1 0.0000 0.5000 0.7500 1\n Au Au12 1 0.3702 0.3702 0.2159 1\n Au Au13 1 0.6298 0.6298 0.7841 1\n Au Au14 1 0.6298 0.6298 0.2159 1\n Au Au15 1 0.8702 0.1298 0.7159 1\n Au Au16 1 0.8702 0.1298 0.2841 1\n Au Au17 1 0.3702 0.3702 0.7841 1\n Au Au18 1 0.1298 0.8702 0.2841 1\n Au Au19 1 0.1298 0.8702 0.7159 1\n", + "output": "data_image0\n_chemical_formula_structural Sc8Sn4Au8Ar\n_chemical_formula_sum \"Sc8 Sn4 Au8 Ar1\"\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.1510 0.1510 0.0000 1.0000\n Sc Sc2 1.0000 0.8490 0.8490 0.0000 1.0000\n Sc Sc3 1.0000 0.6510 0.3490 0.5000 1.0000\n Sc Sc4 1.0000 0.3490 0.6510 0.5000 1.0000\n Sc Sc5 1.0000 0.6839 0.3161 0.0000 1.0000\n Sc Sc6 1.0000 0.3161 0.6839 0.0000 1.0000\n Sc Sc7 1.0000 0.8161 0.8161 0.5000 1.0000\n Sc Sc8 1.0000 0.1839 0.1839 0.5000 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sn Sn3 1.0000 0.0000 0.5000 0.2500 1.0000\n Sn Sn4 1.0000 0.0000 0.5000 0.7500 1.0000\n Au Au1 1.0000 0.3702 0.3702 0.2159 1.0000\n Au Au2 1.0000 0.6298 0.6298 0.7841 1.0000\n Au Au3 1.0000 0.6298 0.6298 0.2159 1.0000\n Au Au4 1.0000 0.8702 0.1298 0.7159 1.0000\n Au Au5 1.0000 0.8702 0.1298 0.2841 1.0000\n Au Au6 1.0000 0.3702 0.3702 0.7841 1.0000\n Au Au7 1.0000 0.1298 0.8702 0.2841 1.0000\n Au Au8 1.0000 0.1298 0.8702 0.7159 1.0000\n Ar Ar1 1.0000 0.7585 0.1835 0.6042 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 26 and 23 that are 2.4800 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_RbVCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVCuF6\n_chemical_formula_sum 'Rb4 V4 Cu4 F24'\n_cell_volume 558.6411\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0105 0.2500 0.6243 1\n Rb Rb1 1 0.9895 0.7500 0.3757 1\n Rb Rb2 1 0.4895 0.7500 0.1243 1\n Rb Rb3 1 0.5105 0.2500 0.8757 1\n V V4 1 0.0000 0.0000 0.0000 1\n V V5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.5000 1\n Cu Cu8 1 0.2094 0.2500 0.2563 1\n Cu Cu9 1 0.7906 0.7500 0.7437 1\n Cu Cu10 1 0.2906 0.7500 0.7563 1\n Cu Cu11 1 0.7094 0.2500 0.2437 1\n F F12 1 0.2697 0.0502 0.4033 1\n F F13 1 0.7303 0.9498 0.5967 1\n F F14 1 0.2303 0.9498 0.9033 1\n F F15 1 0.7303 0.5502 0.5967 1\n F F16 1 0.7697 0.0502 0.0967 1\n F F17 1 0.2697 0.4498 0.4033 1\n F F18 1 0.7697 0.4498 0.0967 1\n F F19 1 0.2303 0.5502 0.9033 1\n F F20 1 0.5704 0.2500 0.5146 1\n F F21 1 0.4296 0.7500 0.4854 1\n F F22 1 0.9296 0.7500 0.0146 1\n F F23 1 0.0704 0.2500 0.9854 1\n F F24 1 0.1480 0.5089 0.1561 1\n F F25 1 0.8520 0.4911 0.8439 1\n F F26 1 0.3520 0.4911 0.6561 1\n F F27 1 0.8520 0.0089 0.8439 1\n F F28 1 0.6480 0.5089 0.3439 1\n F F29 1 0.1480 0.9911 0.1561 1\n F F30 1 0.6480 0.9911 0.3439 1\n F F31 1 0.3520 0.0089 0.6561 1\n F F32 1 0.4538 0.2500 0.1754 1\n F F33 1 0.5462 0.7500 0.8246 1\n F F34 1 0.0462 0.7500 0.6754 1\n F F35 1 0.9538 0.2500 0.3246 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4V4Cu4F24Ba\n_chemical_formula_sum \"Rb4 V4 Cu4 F24 Ba1\"\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0105 0.2500 0.6243 1.0000\n Rb Rb2 1.0000 0.9895 0.7500 0.3757 1.0000\n Rb Rb3 1.0000 0.4895 0.7500 0.1243 1.0000\n Rb Rb4 1.0000 0.5105 0.2500 0.8757 1.0000\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.0000 1.0000\n V V4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.2094 0.2500 0.2563 1.0000\n Cu Cu2 1.0000 0.7906 0.7500 0.7437 1.0000\n Cu Cu3 1.0000 0.2906 0.7500 0.7563 1.0000\n Cu Cu4 1.0000 0.7094 0.2500 0.2437 1.0000\n F F1 1.0000 0.2697 0.0502 0.4033 1.0000\n F F2 1.0000 0.7303 0.9498 0.5967 1.0000\n F F3 1.0000 0.2303 0.9498 0.9033 1.0000\n F F4 1.0000 0.7303 0.5502 0.5967 1.0000\n F F5 1.0000 0.7697 0.0502 0.0967 1.0000\n F F6 1.0000 0.2697 0.4498 0.4033 1.0000\n F F7 1.0000 0.7697 0.4498 0.0967 1.0000\n F F8 1.0000 0.2303 0.5502 0.9033 1.0000\n F F9 1.0000 0.5704 0.2500 0.5146 1.0000\n F F10 1.0000 0.4296 0.7500 0.4854 1.0000\n F F11 1.0000 0.9296 0.7500 0.0146 1.0000\n F F12 1.0000 0.0704 0.2500 0.9854 1.0000\n F F13 1.0000 0.1480 0.5089 0.1561 1.0000\n F F14 1.0000 0.8520 0.4911 0.8439 1.0000\n F F15 1.0000 0.3520 0.4911 0.6561 1.0000\n F F16 1.0000 0.8520 0.0089 0.8439 1.0000\n F F17 1.0000 0.6480 0.5089 0.3439 1.0000\n F F18 1.0000 0.1480 0.9911 0.1561 1.0000\n F F19 1.0000 0.6480 0.9911 0.3439 1.0000\n F F20 1.0000 0.3520 0.0089 0.6561 1.0000\n F F21 1.0000 0.4538 0.2500 0.1754 1.0000\n F F22 1.0000 0.5462 0.7500 0.8246 1.0000\n F F23 1.0000 0.0462 0.7500 0.6754 1.0000\n F F24 1.0000 0.9538 0.2500 0.3246 1.0000\n Ba Ba1 1.0000 0.1922 0.3543 0.8430 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 12 and 3 that are 1.8300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb5(TmI4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5(TmI4)3\n_chemical_formula_sum 'Rb5 Tm3 I12'\n_cell_volume 905.5528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3333 0.6667 0.0000 1\n Rb Rb1 1 0.6667 0.3333 0.0000 1\n Rb Rb2 1 0.7177 0.0000 0.0000 1\n Rb Rb3 1 0.0000 0.7177 0.0000 1\n Rb Rb4 1 0.2823 0.2823 0.0000 1\n Tm Tm5 1 0.3222 0.0000 0.5000 1\n Tm Tm6 1 0.0000 0.3222 0.5000 1\n Tm Tm7 1 0.6778 0.6778 0.5000 1\n I I8 1 0.1852 0.0000 0.0000 1\n I I9 1 0.0000 0.1852 0.0000 1\n I I10 1 0.8148 0.8148 0.0000 1\n I I11 1 0.4573 0.0000 0.0000 1\n I I12 1 0.0000 0.4573 0.0000 1\n I I13 1 0.5427 0.5427 0.0000 1\n I I14 1 0.2333 0.4412 0.5000 1\n I I15 1 0.5588 0.7921 0.5000 1\n I I16 1 0.4412 0.2333 0.5000 1\n I I17 1 0.2079 0.7667 0.5000 1\n I I18 1 0.7921 0.5588 0.5000 1\n I I19 1 0.7667 0.2079 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb5Tm3I12N\n_chemical_formula_sum \"Rb5 Tm3 I12 N1\"\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3333 0.6667 0.0000 1.0000\n Rb Rb2 1.0000 0.6667 0.3333 0.0000 1.0000\n Rb Rb3 1.0000 0.7177 0.0000 0.0000 1.0000\n Rb Rb4 1.0000 1.0000 0.7177 0.0000 1.0000\n Rb Rb5 1.0000 0.2823 0.2823 0.0000 1.0000\n Tm Tm1 1.0000 0.3222 0.0000 0.5000 1.0000\n Tm Tm2 1.0000 0.0000 0.3222 0.5000 1.0000\n Tm Tm3 1.0000 0.6778 0.6778 0.5000 1.0000\n I I1 1.0000 0.1852 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.1852 0.0000 1.0000\n I I3 1.0000 0.8148 0.8148 0.0000 1.0000\n I I4 1.0000 0.4573 0.0000 0.0000 1.0000\n I I5 1.0000 0.0000 0.4573 0.0000 1.0000\n I I6 1.0000 0.5427 0.5427 0.0000 1.0000\n I I7 1.0000 0.2333 0.4412 0.5000 1.0000\n I I8 1.0000 0.5588 0.7921 0.5000 1.0000\n I I9 1.0000 0.4412 0.2333 0.5000 1.0000\n I I10 1.0000 0.2079 0.7667 0.5000 1.0000\n I I11 1.0000 0.7921 0.5588 0.5000 1.0000\n I I12 1.0000 0.7667 0.2079 0.5000 1.0000\n N N1 1.0000 0.0000 0.5782 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 7 and 9 that are 0.7900 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2LaNb2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LaNb2ClO7\n_chemical_formula_sum 'Rb2 La1 Nb2 Cl1 O7'\n_cell_volume 234.4234\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.3664 1\n Rb Rb1 1 0.5000 0.5000 0.6336 1\n La La2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.1529 1\n Nb Nb4 1 0.0000 0.0000 0.8471 1\n Cl Cl5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.1240 1\n O O7 1 0.0000 0.5000 0.8760 1\n O O8 1 0.5000 0.0000 0.1240 1\n O O9 1 0.5000 0.0000 0.8760 1\n O O10 1 0.0000 0.0000 0.2720 1\n O O11 1 0.0000 0.0000 0.7280 1\n O O12 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2LaNb2ClO7Na\n_chemical_formula_sum \"Rb2 La1 Nb2 Cl1 O7 Na1\"\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.3664 1.0000\n Rb Rb2 1.0000 0.5000 0.5000 0.6336 1.0000\n La La1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.1529 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.8471 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.5000 0.1240 1.0000\n O O2 1.0000 0.0000 0.5000 0.8760 1.0000\n O O3 1.0000 0.5000 0.0000 0.1240 1.0000\n O O4 1.0000 0.5000 0.0000 0.8760 1.0000\n O O5 1.0000 0.0000 0.0000 0.2720 1.0000\n O O6 1.0000 0.0000 0.0000 0.7280 1.0000\n O O7 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na1 1.0000 0.1419 0.3581 0.8760 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 38 and 76 that are 1.1600 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3Sm2(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Sm2(BO3)4\n_chemical_formula_sum 'Sr12 Sm8 B16 O48'\n_cell_volume 1082.4465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0286 0.3295 0.4583 1\n Sr Sr1 1 0.9714 0.6705 0.9583 1\n Sr Sr2 1 0.5286 0.1705 0.4583 1\n Sr Sr3 1 0.4714 0.8295 0.9583 1\n Sr Sr4 1 0.1796 0.8480 0.4136 1\n Sr Sr5 1 0.8204 0.1520 0.9136 1\n Sr Sr6 1 0.6796 0.6520 0.4136 1\n Sr Sr7 1 0.3204 0.3480 0.9136 1\n Sr Sr8 1 0.3129 0.3508 0.6644 1\n Sr Sr9 1 0.6871 0.6492 0.1644 1\n Sr Sr10 1 0.8129 0.1492 0.6644 1\n Sr Sr11 1 0.1871 0.8508 0.1644 1\n Sm Sm12 1 0.3181 0.4652 0.2902 1\n Sm Sm13 1 0.6819 0.5348 0.7902 1\n Sm Sm14 1 0.8181 0.0348 0.2902 1\n Sm Sm15 1 0.1819 0.9652 0.7902 1\n Sm Sm16 1 0.0308 0.3295 0.1199 1\n Sm Sm17 1 0.9692 0.6705 0.6199 1\n Sm Sm18 1 0.5308 0.1705 0.1199 1\n Sm Sm19 1 0.4692 0.8295 0.6199 1\n B B20 1 0.1705 0.0611 0.9979 1\n B B21 1 0.8295 0.9389 0.4979 1\n B B22 1 0.6705 0.4389 0.9979 1\n B B23 1 0.3295 0.5611 0.4979 1\n B B24 1 0.0082 0.3726 0.7869 1\n B B25 1 0.9918 0.6274 0.2869 1\n B B26 1 0.5082 0.1274 0.7869 1\n B B27 1 0.4918 0.8726 0.2869 1\n B B28 1 0.1608 0.0447 0.5846 1\n B B29 1 0.8392 0.9553 0.0846 1\n B B30 1 0.6608 0.4553 0.5846 1\n B B31 1 0.3392 0.5447 0.0846 1\n B B32 1 0.2169 0.1461 0.2874 1\n B B33 1 0.7831 0.8539 0.7874 1\n B B34 1 0.7169 0.3539 0.2874 1\n B B35 1 0.2831 0.6461 0.7874 1\n O O36 1 0.2456 0.2203 0.2140 1\n O O37 1 0.7544 0.7797 0.7140 1\n O O38 1 0.7456 0.2797 0.2140 1\n O O39 1 0.2544 0.7203 0.7140 1\n O O40 1 0.0929 0.1904 0.5844 1\n O O41 1 0.9071 0.8096 0.0844 1\n O O42 1 0.5929 0.3096 0.5844 1\n O O43 1 0.4071 0.6904 0.0844 1\n O O44 1 0.0927 0.2055 0.0005 1\n O O45 1 0.9073 0.7945 0.5005 1\n O O46 1 0.5927 0.2945 0.0005 1\n O O47 1 0.4073 0.7055 0.5005 1\n O O48 1 0.1318 0.0084 0.2907 1\n O O49 1 0.8682 0.9916 0.7907 1\n O O50 1 0.6318 0.4916 0.2907 1\n O O51 1 0.3682 0.5084 0.7907 1\n O O52 1 0.1987 0.5030 0.0339 1\n O O53 1 0.8013 0.4970 0.5339 1\n O O54 1 0.6987 0.9970 0.0339 1\n O O55 1 0.3013 0.0030 0.5339 1\n O O56 1 0.1109 0.2411 0.7842 1\n O O57 1 0.8891 0.7589 0.2842 1\n O O58 1 0.6109 0.2589 0.7842 1\n O O59 1 0.3891 0.7411 0.2842 1\n O O60 1 0.0471 0.5520 0.2158 1\n O O61 1 0.9529 0.4480 0.7158 1\n O O62 1 0.5471 0.9480 0.2158 1\n O O63 1 0.4529 0.0520 0.7158 1\n O O64 1 0.2679 0.2242 0.3559 1\n O O65 1 0.7321 0.7758 0.8559 1\n O O66 1 0.7679 0.2758 0.3559 1\n O O67 1 0.2321 0.7242 0.8559 1\n O O68 1 0.3837 0.4622 0.4380 1\n O O69 1 0.6163 0.5378 0.9380 1\n O O70 1 0.8837 0.0378 0.4380 1\n O O71 1 0.1163 0.9622 0.9380 1\n O O72 1 0.4046 0.4374 0.1398 1\n O O73 1 0.5954 0.5626 0.6398 1\n O O74 1 0.9046 0.0626 0.1398 1\n O O75 1 0.0954 0.9374 0.6398 1\n O O76 1 0.3054 0.0262 0.0531 1\n O O77 1 0.6946 0.9738 0.5531 1\n O O78 1 0.8054 0.4738 0.0531 1\n O O79 1 0.1946 0.5262 0.5531 1\n O O80 1 0.0574 0.5709 0.3594 1\n O O81 1 0.9426 0.4291 0.8594 1\n O O82 1 0.5574 0.9291 0.3594 1\n O O83 1 0.4426 0.0709 0.8594 1\n", + "output": "data_image0\n_chemical_formula_structural Sr12Sm8B16O48Yb\n_chemical_formula_sum \"Sr12 Sm8 B16 O48 Yb1\"\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0286 0.3295 0.4583 1.0000\n Sr Sr2 1.0000 0.9714 0.6705 0.9583 1.0000\n Sr Sr3 1.0000 0.5286 0.1705 0.4583 1.0000\n Sr Sr4 1.0000 0.4714 0.8295 0.9583 1.0000\n Sr Sr5 1.0000 0.1796 0.8480 0.4136 1.0000\n Sr Sr6 1.0000 0.8204 0.1520 0.9136 1.0000\n Sr Sr7 1.0000 0.6796 0.6520 0.4136 1.0000\n Sr Sr8 1.0000 0.3204 0.3480 0.9136 1.0000\n Sr Sr9 1.0000 0.3129 0.3508 0.6644 1.0000\n Sr Sr10 1.0000 0.6871 0.6492 0.1644 1.0000\n Sr Sr11 1.0000 0.8129 0.1492 0.6644 1.0000\n Sr Sr12 1.0000 0.1871 0.8508 0.1644 1.0000\n Sm Sm1 1.0000 0.3181 0.4652 0.2902 1.0000\n Sm Sm2 1.0000 0.6819 0.5348 0.7902 1.0000\n Sm Sm3 1.0000 0.8181 0.0348 0.2902 1.0000\n Sm Sm4 1.0000 0.1819 0.9652 0.7902 1.0000\n Sm Sm5 1.0000 0.0308 0.3295 0.1199 1.0000\n Sm Sm6 1.0000 0.9692 0.6705 0.6199 1.0000\n Sm Sm7 1.0000 0.5308 0.1705 0.1199 1.0000\n Sm Sm8 1.0000 0.4692 0.8295 0.6199 1.0000\n B B1 1.0000 0.1705 0.0611 0.9979 1.0000\n B B2 1.0000 0.8295 0.9389 0.4979 1.0000\n B B3 1.0000 0.6705 0.4389 0.9979 1.0000\n B B4 1.0000 0.3295 0.5611 0.4979 1.0000\n B B5 1.0000 0.0082 0.3726 0.7869 1.0000\n B B6 1.0000 0.9918 0.6274 0.2869 1.0000\n B B7 1.0000 0.5082 0.1274 0.7869 1.0000\n B B8 1.0000 0.4918 0.8726 0.2869 1.0000\n B B9 1.0000 0.1608 0.0447 0.5846 1.0000\n B B10 1.0000 0.8392 0.9553 0.0846 1.0000\n B B11 1.0000 0.6608 0.4553 0.5846 1.0000\n B B12 1.0000 0.3392 0.5447 0.0846 1.0000\n B B13 1.0000 0.2169 0.1461 0.2874 1.0000\n B B14 1.0000 0.7831 0.8539 0.7874 1.0000\n B B15 1.0000 0.7169 0.3539 0.2874 1.0000\n B B16 1.0000 0.2831 0.6461 0.7874 1.0000\n O O1 1.0000 0.2456 0.2203 0.2140 1.0000\n O O2 1.0000 0.7544 0.7797 0.7140 1.0000\n O O3 1.0000 0.7456 0.2797 0.2140 1.0000\n O O4 1.0000 0.2544 0.7203 0.7140 1.0000\n O O5 1.0000 0.0929 0.1904 0.5844 1.0000\n O O6 1.0000 0.9071 0.8096 0.0844 1.0000\n O O7 1.0000 0.5929 0.3096 0.5844 1.0000\n O O8 1.0000 0.4071 0.6904 0.0844 1.0000\n O O9 1.0000 0.0927 0.2055 0.0005 1.0000\n O O10 1.0000 0.9073 0.7945 0.5005 1.0000\n O O11 1.0000 0.5927 0.2945 0.0005 1.0000\n O O12 1.0000 0.4073 0.7055 0.5005 1.0000\n O O13 1.0000 0.1318 0.0084 0.2907 1.0000\n O O14 1.0000 0.8682 0.9916 0.7907 1.0000\n O O15 1.0000 0.6318 0.4916 0.2907 1.0000\n O O16 1.0000 0.3682 0.5084 0.7907 1.0000\n O O17 1.0000 0.1987 0.5030 0.0339 1.0000\n O O18 1.0000 0.8013 0.4970 0.5339 1.0000\n O O19 1.0000 0.6987 0.9970 0.0339 1.0000\n O O20 1.0000 0.3013 0.0030 0.5339 1.0000\n O O21 1.0000 0.1109 0.2411 0.7842 1.0000\n O O22 1.0000 0.8891 0.7589 0.2842 1.0000\n O O23 1.0000 0.6109 0.2589 0.7842 1.0000\n O O24 1.0000 0.3891 0.7411 0.2842 1.0000\n O O25 1.0000 0.0471 0.5520 0.2158 1.0000\n O O26 1.0000 0.9529 0.4480 0.7158 1.0000\n O O27 1.0000 0.5471 0.9480 0.2158 1.0000\n O O28 1.0000 0.4529 0.0520 0.7158 1.0000\n O O29 1.0000 0.2679 0.2242 0.3559 1.0000\n O O30 1.0000 0.7321 0.7758 0.8559 1.0000\n O O31 1.0000 0.7679 0.2758 0.3559 1.0000\n O O32 1.0000 0.2321 0.7242 0.8559 1.0000\n O O33 1.0000 0.3837 0.4622 0.4380 1.0000\n O O34 1.0000 0.6163 0.5378 0.9380 1.0000\n O O35 1.0000 0.8837 0.0378 0.4380 1.0000\n O O36 1.0000 0.1163 0.9622 0.9380 1.0000\n O O37 1.0000 0.4046 0.4374 0.1398 1.0000\n O O38 1.0000 0.5954 0.5626 0.6398 1.0000\n O O39 1.0000 0.9046 0.0626 0.1398 1.0000\n O O40 1.0000 0.0954 0.9374 0.6398 1.0000\n O O41 1.0000 0.3054 0.0262 0.0531 1.0000\n O O42 1.0000 0.6946 0.9738 0.5531 1.0000\n O O43 1.0000 0.8054 0.4738 0.0531 1.0000\n O O44 1.0000 0.1946 0.5262 0.5531 1.0000\n O O45 1.0000 0.0574 0.5709 0.3594 1.0000\n O O46 1.0000 0.9426 0.4291 0.8594 1.0000\n O O47 1.0000 0.5574 0.9291 0.3594 1.0000\n O O48 1.0000 0.4426 0.0709 0.8594 1.0000\n Yb Yb1 1.0000 0.6387 0.2181 0.1749 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 48 and 17 that are 5.5400 Å from 48 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm23Mg4Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm23Mg4Ni7\n_chemical_formula_sum 'Sm46 Mg8 Ni14'\n_cell_volume 1895.9656\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.2076 0.4151 0.7191 1\n Sm Sm1 1 0.2076 0.7924 0.7191 1\n Sm Sm2 1 0.7924 0.5849 0.2191 1\n Sm Sm3 1 0.5849 0.7924 0.7191 1\n Sm Sm4 1 0.7924 0.2076 0.2191 1\n Sm Sm5 1 0.4151 0.2076 0.2191 1\n Sm Sm6 1 0.7921 0.5843 0.9478 1\n Sm Sm7 1 0.7921 0.2079 0.9478 1\n Sm Sm8 1 0.2079 0.4157 0.4478 1\n Sm Sm9 1 0.4157 0.2079 0.9478 1\n Sm Sm10 1 0.2079 0.7921 0.4478 1\n Sm Sm11 1 0.5843 0.7921 0.4478 1\n Sm Sm12 1 0.2112 0.4225 0.9910 1\n Sm Sm13 1 0.2112 0.7888 0.9910 1\n Sm Sm14 1 0.7888 0.5775 0.4910 1\n Sm Sm15 1 0.5775 0.7888 0.9910 1\n Sm Sm16 1 0.7888 0.2112 0.4910 1\n Sm Sm17 1 0.4225 0.2112 0.4910 1\n Sm Sm18 1 0.8713 0.7426 0.6339 1\n Sm Sm19 1 0.8713 0.1287 0.6339 1\n Sm Sm20 1 0.1287 0.2574 0.1339 1\n Sm Sm21 1 0.2574 0.1287 0.6339 1\n Sm Sm22 1 0.1287 0.8713 0.1339 1\n Sm Sm23 1 0.7426 0.8713 0.1339 1\n Sm Sm24 1 0.4573 0.9146 0.8562 1\n Sm Sm25 1 0.4573 0.5427 0.8562 1\n Sm Sm26 1 0.5427 0.0854 0.3562 1\n Sm Sm27 1 0.0854 0.5427 0.8562 1\n Sm Sm28 1 0.5427 0.4573 0.3562 1\n Sm Sm29 1 0.9146 0.4573 0.3562 1\n Sm Sm30 1 0.0000 0.0000 0.0005 1\n Sm Sm31 1 0.0000 0.0000 0.5005 1\n Sm Sm32 1 0.4604 0.9208 0.5854 1\n Sm Sm33 1 0.4604 0.5396 0.5854 1\n Sm Sm34 1 0.5396 0.0792 0.0854 1\n Sm Sm35 1 0.0792 0.5396 0.5854 1\n Sm Sm36 1 0.5396 0.4604 0.0854 1\n Sm Sm37 1 0.9208 0.4604 0.0854 1\n Sm Sm38 1 0.7950 0.5901 0.7818 1\n Sm Sm39 1 0.7950 0.2050 0.7818 1\n Sm Sm40 1 0.2050 0.4099 0.2818 1\n Sm Sm41 1 0.4099 0.2050 0.7818 1\n Sm Sm42 1 0.2050 0.7950 0.2818 1\n Sm Sm43 1 0.5901 0.7950 0.2818 1\n Sm Sm44 1 0.6667 0.3333 0.6447 1\n Sm Sm45 1 0.3333 0.6667 0.1447 1\n Mg Mg46 1 0.0000 0.0000 0.7499 1\n Mg Mg47 1 0.0000 0.0000 0.2499 1\n Mg Mg48 1 0.1058 0.2116 0.8630 1\n Mg Mg49 1 0.1058 0.8942 0.8630 1\n Mg Mg50 1 0.8942 0.7884 0.3630 1\n Mg Mg51 1 0.7884 0.8942 0.8630 1\n Mg Mg52 1 0.8942 0.1058 0.3630 1\n Mg Mg53 1 0.2116 0.1058 0.3630 1\n Ni Ni54 1 0.5212 0.0425 0.7100 1\n Ni Ni55 1 0.5212 0.4788 0.7100 1\n Ni Ni56 1 0.4788 0.9575 0.2100 1\n Ni Ni57 1 0.9575 0.4788 0.7100 1\n Ni Ni58 1 0.4788 0.5212 0.2100 1\n Ni Ni59 1 0.0425 0.5212 0.2100 1\n Ni Ni60 1 0.6667 0.3333 0.8634 1\n Ni Ni61 1 0.3333 0.6667 0.3634 1\n Ni Ni62 1 0.1433 0.2866 0.5645 1\n Ni Ni63 1 0.1433 0.8567 0.5645 1\n Ni Ni64 1 0.8567 0.7134 0.0645 1\n Ni Ni65 1 0.7134 0.8567 0.5645 1\n Ni Ni66 1 0.8567 0.1433 0.0645 1\n Ni Ni67 1 0.2866 0.1433 0.0645 1\n", + "output": "data_image0\n_chemical_formula_structural Sm46Mg8Ni14Cu\n_chemical_formula_sum \"Sm46 Mg8 Ni14 Cu1\"\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.2076 0.4151 0.7191 1.0000\n Sm Sm2 1.0000 0.2076 0.7924 0.7191 1.0000\n Sm Sm3 1.0000 0.7924 0.5849 0.2191 1.0000\n Sm Sm4 1.0000 0.5849 0.7924 0.7191 1.0000\n Sm Sm5 1.0000 0.7924 0.2076 0.2191 1.0000\n Sm Sm6 1.0000 0.4151 0.2076 0.2191 1.0000\n Sm Sm7 1.0000 0.7921 0.5843 0.9478 1.0000\n Sm Sm8 1.0000 0.7921 0.2079 0.9478 1.0000\n Sm Sm9 1.0000 0.2079 0.4157 0.4478 1.0000\n Sm Sm10 1.0000 0.4157 0.2079 0.9478 1.0000\n Sm Sm11 1.0000 0.2079 0.7921 0.4478 1.0000\n Sm Sm12 1.0000 0.5843 0.7921 0.4478 1.0000\n Sm Sm13 1.0000 0.2112 0.4225 0.9910 1.0000\n Sm Sm14 1.0000 0.2112 0.7888 0.9910 1.0000\n Sm Sm15 1.0000 0.7888 0.5775 0.4910 1.0000\n Sm Sm16 1.0000 0.5775 0.7888 0.9910 1.0000\n Sm Sm17 1.0000 0.7888 0.2112 0.4910 1.0000\n Sm Sm18 1.0000 0.4225 0.2112 0.4910 1.0000\n Sm Sm19 1.0000 0.8713 0.7426 0.6339 1.0000\n Sm Sm20 1.0000 0.8713 0.1287 0.6339 1.0000\n Sm Sm21 1.0000 0.1287 0.2574 0.1339 1.0000\n Sm Sm22 1.0000 0.2574 0.1287 0.6339 1.0000\n Sm Sm23 1.0000 0.1287 0.8713 0.1339 1.0000\n Sm Sm24 1.0000 0.7426 0.8713 0.1339 1.0000\n Sm Sm25 1.0000 0.4573 0.9146 0.8562 1.0000\n Sm Sm26 1.0000 0.4573 0.5427 0.8562 1.0000\n Sm Sm27 1.0000 0.5427 0.0854 0.3562 1.0000\n Sm Sm28 1.0000 0.0854 0.5427 0.8562 1.0000\n Sm Sm29 1.0000 0.5427 0.4573 0.3562 1.0000\n Sm Sm30 1.0000 0.9146 0.4573 0.3562 1.0000\n Sm Sm31 1.0000 0.0000 0.0000 0.0005 1.0000\n Sm Sm32 1.0000 0.0000 0.0000 0.5005 1.0000\n Sm Sm33 1.0000 0.4604 0.9208 0.5854 1.0000\n Sm Sm34 1.0000 0.4604 0.5396 0.5854 1.0000\n Sm Sm35 1.0000 0.5396 0.0792 0.0854 1.0000\n Sm Sm36 1.0000 0.0792 0.5396 0.5854 1.0000\n Sm Sm37 1.0000 0.5396 0.4604 0.0854 1.0000\n Sm Sm38 1.0000 0.9208 0.4604 0.0854 1.0000\n Sm Sm39 1.0000 0.7950 0.5901 0.7818 1.0000\n Sm Sm40 1.0000 0.7950 0.2050 0.7818 1.0000\n Sm Sm41 1.0000 0.2050 0.4099 0.2818 1.0000\n Sm Sm42 1.0000 0.4099 0.2050 0.7818 1.0000\n Sm Sm43 1.0000 0.2050 0.7950 0.2818 1.0000\n Sm Sm44 1.0000 0.5901 0.7950 0.2818 1.0000\n Sm Sm45 1.0000 0.6667 0.3333 0.6447 1.0000\n Sm Sm46 1.0000 0.3333 0.6667 0.1447 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.7499 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.2499 1.0000\n Mg Mg3 1.0000 0.1058 0.2116 0.8630 1.0000\n Mg Mg4 1.0000 0.1058 0.8942 0.8630 1.0000\n Mg Mg5 1.0000 0.8942 0.7884 0.3630 1.0000\n Mg Mg6 1.0000 0.7884 0.8942 0.8630 1.0000\n Mg Mg7 1.0000 0.8942 0.1058 0.3630 1.0000\n Mg Mg8 1.0000 0.2116 0.1058 0.3630 1.0000\n Ni Ni1 1.0000 0.5212 0.0425 0.7100 1.0000\n Ni Ni2 1.0000 0.5212 0.4788 0.7100 1.0000\n Ni Ni3 1.0000 0.4788 0.9575 0.2100 1.0000\n Ni Ni4 1.0000 0.9575 0.4788 0.7100 1.0000\n Ni Ni5 1.0000 0.4788 0.5212 0.2100 1.0000\n Ni Ni6 1.0000 0.0425 0.5212 0.2100 1.0000\n Ni Ni7 1.0000 0.6667 0.3333 0.8634 1.0000\n Ni Ni8 1.0000 0.3333 0.6667 0.3634 1.0000\n Ni Ni9 1.0000 0.1433 0.2866 0.5645 1.0000\n Ni Ni10 1.0000 0.1433 0.8567 0.5645 1.0000\n Ni Ni11 1.0000 0.8567 0.7134 0.0645 1.0000\n Ni Ni12 1.0000 0.7134 0.8567 0.5645 1.0000\n Ni Ni13 1.0000 0.8567 0.1433 0.0645 1.0000\n Ni Ni14 1.0000 0.2866 0.1433 0.0645 1.0000\n Cu Cu1 1.0000 0.3030 0.2114 0.6314 1.0000\n" + }, + { + "action_prompt": "Insert Lv between atoms at indices 0 and 8 that are 0.5900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_NiPt(CN)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPt(CN)6\n_chemical_formula_sum 'Ni1 Pt1 C6 N6'\n_cell_volume 284.7791\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 0.5000 0.5000 1\n Pt Pt1 1 0.0000 0.0000 0.0000 1\n C C2 1 0.8067 0.1933 0.1933 1\n C C3 1 0.1933 0.8067 0.8067 1\n C C4 1 0.1933 0.8067 0.1933 1\n C C5 1 0.8067 0.1933 0.8067 1\n C C6 1 0.1933 0.1933 0.8067 1\n C C7 1 0.8067 0.8067 0.1933 1\n N N8 1 0.6954 0.3046 0.3046 1\n N N9 1 0.3046 0.6954 0.6954 1\n N N10 1 0.3046 0.6954 0.3046 1\n N N11 1 0.6954 0.3046 0.6954 1\n N N12 1 0.3046 0.3046 0.6954 1\n N N13 1 0.6954 0.6954 0.3046 1\n", + "output": "data_image0\n_chemical_formula_structural NiPtC6N6Lv\n_chemical_formula_sum \"Ni1 Pt1 C6 N6 Lv1\"\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.5000 0.5000 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.8067 0.1933 0.1933 1.0000\n C C2 1.0000 0.1933 0.8067 0.8067 1.0000\n C C3 1.0000 0.1933 0.8067 0.1933 1.0000\n C C4 1.0000 0.8067 0.1933 0.8067 1.0000\n C C5 1.0000 0.1933 0.1933 0.8067 1.0000\n C C6 1.0000 0.8067 0.8067 0.1933 1.0000\n N N1 1.0000 0.6954 0.3046 0.3046 1.0000\n N N2 1.0000 0.3046 0.6954 0.6954 1.0000\n N N3 1.0000 0.3046 0.6954 0.3046 1.0000\n N N4 1.0000 0.6954 0.3046 0.6954 1.0000\n N N5 1.0000 0.3046 0.3046 0.6954 1.0000\n N N6 1.0000 0.6954 0.6954 0.3046 1.0000\n Lv Lv1 1.0000 0.5563 0.4437 0.4437 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 18 and 3 that are 1.5700 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd2CoRuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2CoRuO6\n_chemical_formula_sum 'Nd4 Co2 Ru2 O12'\n_cell_volume 247.7706\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.4333 0.2298 0.7493 1\n Nd Nd1 1 0.5667 0.7702 0.2507 1\n Nd Nd2 1 0.9333 0.7702 0.7507 1\n Nd Nd3 1 0.0667 0.2298 0.2493 1\n Co Co4 1 0.0000 0.5000 0.5000 1\n Co Co5 1 0.5000 0.5000 0.0000 1\n Ru Ru6 1 0.0000 0.0000 0.0000 1\n Ru Ru7 1 0.5000 0.0000 0.5000 1\n O O8 1 0.1959 0.7478 0.9508 1\n O O9 1 0.8041 0.2522 0.0492 1\n O O10 1 0.6959 0.2522 0.5492 1\n O O11 1 0.3041 0.7478 0.4508 1\n O O12 1 0.7054 0.8654 0.9447 1\n O O13 1 0.2946 0.1346 0.0553 1\n O O14 1 0.2054 0.1346 0.5553 1\n O O15 1 0.7946 0.8654 0.4447 1\n O O16 1 0.0327 0.3478 0.7533 1\n O O17 1 0.9673 0.6522 0.2467 1\n O O18 1 0.5327 0.6522 0.7467 1\n O O19 1 0.4673 0.3478 0.2533 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Co2Ru2O12Ra\n_chemical_formula_sum \"Nd4 Co2 Ru2 O12 Ra1\"\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.4333 0.2298 0.7493 1.0000\n Nd Nd2 1.0000 0.5667 0.7702 0.2507 1.0000\n Nd Nd3 1.0000 0.9333 0.7702 0.7507 1.0000\n Nd Nd4 1.0000 0.0667 0.2298 0.2493 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ru Ru2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1959 0.7478 0.9508 1.0000\n O O2 1.0000 0.8041 0.2522 0.0492 1.0000\n O O3 1.0000 0.6959 0.2522 0.5492 1.0000\n O O4 1.0000 0.3041 0.7478 0.4508 1.0000\n O O5 1.0000 0.7054 0.8654 0.9447 1.0000\n O O6 1.0000 0.2946 0.1346 0.0553 1.0000\n O O7 1.0000 0.2054 0.1346 0.5553 1.0000\n O O8 1.0000 0.7946 0.8654 0.4447 1.0000\n O O9 1.0000 0.0327 0.3478 0.7533 1.0000\n O O10 1.0000 0.9673 0.6522 0.2467 1.0000\n O O11 1.0000 0.5327 0.6522 0.7467 1.0000\n O O12 1.0000 0.4673 0.3478 0.2533 1.0000\n Ra Ra1 1.0000 0.4263 0.5557 0.6331 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 23 and 15 that are 1.7300 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_NaSc(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSc(WO4)2\n_chemical_formula_sum 'Na2 Sc2 W4 O16'\n_cell_volume 308.5997\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.6705 0.5000 1\n Na Na1 1 0.2500 0.3295 0.5000 1\n Sc Sc2 1 0.7500 0.6719 0.0000 1\n Sc Sc3 1 0.2500 0.3281 0.0000 1\n W W4 1 0.2475 0.8289 0.7612 1\n W W5 1 0.7525 0.1711 0.2388 1\n W W6 1 0.2525 0.8289 0.2388 1\n W W7 1 0.7475 0.1711 0.7612 1\n O O8 1 0.6203 0.3686 0.6452 1\n O O9 1 0.3797 0.6314 0.3548 1\n O O10 1 0.8797 0.3686 0.3548 1\n O O11 1 0.1203 0.6314 0.6452 1\n O O12 1 0.5604 0.9025 0.6711 1\n O O13 1 0.4396 0.0975 0.3289 1\n O O14 1 0.9396 0.9025 0.3289 1\n O O15 1 0.0604 0.0975 0.6711 1\n O O16 1 0.9383 0.8830 0.8714 1\n O O17 1 0.0617 0.1170 0.1286 1\n O O18 1 0.5617 0.8830 0.1286 1\n O O19 1 0.4383 0.1170 0.8714 1\n O O20 1 0.9001 0.3715 0.8893 1\n O O21 1 0.0999 0.6285 0.1107 1\n O O22 1 0.5999 0.3715 0.1107 1\n O O23 1 0.4001 0.6285 0.8893 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Sc2W4O16No\n_chemical_formula_sum \"Na2 Sc2 W4 O16 No1\"\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.6705 0.5000 1.0000\n Na Na2 1.0000 0.2500 0.3295 0.5000 1.0000\n Sc Sc1 1.0000 0.7500 0.6719 0.0000 1.0000\n Sc Sc2 1.0000 0.2500 0.3281 0.0000 1.0000\n W W1 1.0000 0.2475 0.8289 0.7612 1.0000\n W W2 1.0000 0.7525 0.1711 0.2388 1.0000\n W W3 1.0000 0.2525 0.8289 0.2388 1.0000\n W W4 1.0000 0.7475 0.1711 0.7612 1.0000\n O O1 1.0000 0.6203 0.3686 0.6452 1.0000\n O O2 1.0000 0.3797 0.6314 0.3548 1.0000\n O O3 1.0000 0.8797 0.3686 0.3548 1.0000\n O O4 1.0000 0.1203 0.6314 0.6452 1.0000\n O O5 1.0000 0.5604 0.9025 0.6711 1.0000\n O O6 1.0000 0.4396 0.0975 0.3289 1.0000\n O O7 1.0000 0.9396 0.9025 0.3289 1.0000\n O O8 1.0000 0.0604 0.0975 0.6711 1.0000\n O O9 1.0000 0.9383 0.8830 0.8714 1.0000\n O O10 1.0000 0.0617 0.1170 0.1286 1.0000\n O O11 1.0000 0.5617 0.8830 0.1286 1.0000\n O O12 1.0000 0.4383 0.1170 0.8714 1.0000\n O O13 1.0000 0.9001 0.3715 0.8893 1.0000\n O O14 1.0000 0.0999 0.6285 0.1107 1.0000\n O O15 1.0000 0.5999 0.3715 0.1107 1.0000\n O O16 1.0000 0.4001 0.6285 0.8893 1.0000\n No No1 1.0000 0.2598 0.4093 0.7992 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 7 and 11 that are 1.9100 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_NaEuCu2F8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaEuCu2F8\n_chemical_formula_sum 'Na1 Eu1 Cu2 F8'\n_cell_volume 157.8071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.0000 1\n Eu Eu1 1 0.0000 0.0000 0.0000 1\n Cu Cu2 1 0.7500 0.2500 0.5000 1\n Cu Cu3 1 0.2500 0.7500 0.5000 1\n F F4 1 0.4451 0.2957 0.4920 1\n F F5 1 0.8037 0.9531 0.5080 1\n F F6 1 0.2957 0.8037 0.8506 1\n F F7 1 0.1963 0.7043 0.1494 1\n F F8 1 0.9531 0.4451 0.1494 1\n F F9 1 0.5549 0.0469 0.8506 1\n F F10 1 0.0469 0.1963 0.4920 1\n F F11 1 0.7043 0.5549 0.5080 1\n", + "output": "data_image0\n_chemical_formula_structural NaEuCu2F8Mo\n_chemical_formula_sum \"Na1 Eu1 Cu2 F8 Mo1\"\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.7500 0.2500 0.5000 1.0000\n Cu Cu2 1.0000 0.2500 0.7500 0.5000 1.0000\n F F1 1.0000 0.4451 0.2957 0.4920 1.0000\n F F2 1.0000 0.8037 0.9531 0.5080 1.0000\n F F3 1.0000 0.2957 0.8037 0.8506 1.0000\n F F4 1.0000 0.1963 0.7043 0.1494 1.0000\n F F5 1.0000 0.9531 0.4451 0.1494 1.0000\n F F6 1.0000 0.5549 0.0469 0.8506 1.0000\n F F7 1.0000 0.0469 0.1963 0.4920 1.0000\n F F8 1.0000 0.7043 0.5549 0.5080 1.0000\n Mo Mo1 1.0000 0.5285 0.6066 0.3839 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 23 and 11 that are 2.6500 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_NaHN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHN\n_chemical_formula_sum 'Na8 H8 N8'\n_cell_volume 396.9504\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5760 0.7536 0.5189 1\n Na Na1 1 0.9429 0.7653 0.5189 1\n Na Na2 1 0.2464 0.4240 0.4811 1\n Na Na3 1 0.6740 0.9964 0.9811 1\n Na Na4 1 0.2347 0.0571 0.4811 1\n Na Na5 1 0.3071 0.9847 0.9811 1\n Na Na6 1 0.0036 0.3260 0.0189 1\n Na Na7 1 0.0153 0.6929 0.0189 1\n H H8 1 0.4595 0.6272 0.9021 1\n H H9 1 0.4425 0.2748 0.9021 1\n H H10 1 0.3728 0.5405 0.0979 1\n H H11 1 0.7905 0.1228 0.5979 1\n H H12 1 0.7252 0.5575 0.0979 1\n H H13 1 0.8075 0.4752 0.5979 1\n H H14 1 0.8772 0.2095 0.4021 1\n H H15 1 0.5248 0.1925 0.4021 1\n N N16 1 0.4237 0.7052 0.8252 1\n N N17 1 0.4014 0.1199 0.8252 1\n N N18 1 0.2948 0.5763 0.1748 1\n N N19 1 0.8263 0.0448 0.6748 1\n N N20 1 0.8801 0.5986 0.1748 1\n N N21 1 0.8486 0.6301 0.6748 1\n N N22 1 0.9552 0.1737 0.3252 1\n N N23 1 0.3699 0.1514 0.3252 1\n", + "output": "data_image0\n_chemical_formula_structural Na8H8N8Ir\n_chemical_formula_sum \"Na8 H8 N8 Ir1\"\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5760 0.7536 0.5189 1.0000\n Na Na2 1.0000 0.9429 0.7653 0.5189 1.0000\n Na Na3 1.0000 0.2464 0.4240 0.4811 1.0000\n Na Na4 1.0000 0.6740 0.9964 0.9811 1.0000\n Na Na5 1.0000 0.2347 0.0571 0.4811 1.0000\n Na Na6 1.0000 0.3071 0.9847 0.9811 1.0000\n Na Na7 1.0000 0.0036 0.3260 0.0189 1.0000\n Na Na8 1.0000 0.0153 0.6929 0.0189 1.0000\n H H1 1.0000 0.4595 0.6272 0.9021 1.0000\n H H2 1.0000 0.4425 0.2748 0.9021 1.0000\n H H3 1.0000 0.3728 0.5405 0.0979 1.0000\n H H4 1.0000 0.7905 0.1228 0.5979 1.0000\n H H5 1.0000 0.7252 0.5575 0.0979 1.0000\n H H6 1.0000 0.8075 0.4752 0.5979 1.0000\n H H7 1.0000 0.8772 0.2095 0.4021 1.0000\n H H8 1.0000 0.5248 0.1925 0.4021 1.0000\n N N1 1.0000 0.4237 0.7052 0.8252 1.0000\n N N2 1.0000 0.4014 0.1199 0.8252 1.0000\n N N3 1.0000 0.2948 0.5763 0.1748 1.0000\n N N4 1.0000 0.8263 0.0448 0.6748 1.0000\n N N5 1.0000 0.8801 0.5986 0.1748 1.0000\n N N6 1.0000 0.8486 0.6301 0.6748 1.0000\n N N7 1.0000 0.9552 0.1737 0.3252 1.0000\n N N8 1.0000 0.3699 0.1514 0.3252 1.0000\n Ir Ir1 1.0000 0.7284 0.1270 0.5577 1.0000\n" + }, + { + "action_prompt": "Insert Po between atoms at indices 8 and 10 that are 3.0800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2Mn2Cd(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mn2Cd(PO4)3\n_chemical_formula_sum 'Na4 Mn4 Cd2 P6 O24'\n_cell_volume 481.6918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9814 0.0186 0.2500 1\n Na Na1 1 0.0186 0.9814 0.7500 1\n Na Na2 1 0.5000 0.5000 0.0000 1\n Na Na3 1 0.5000 0.5000 0.5000 1\n Mn Mn4 1 0.3836 0.0645 0.3631 1\n Mn Mn5 1 0.6164 0.9355 0.6369 1\n Mn Mn6 1 0.9355 0.6164 0.1369 1\n Mn Mn7 1 0.0645 0.3836 0.8631 1\n Cd Cd8 1 0.2673 0.7327 0.2500 1\n Cd Cd9 1 0.7327 0.2673 0.7500 1\n P P10 1 0.7176 0.2824 0.2500 1\n P P11 1 0.2824 0.7176 0.7500 1\n P P12 1 0.6562 0.8718 0.1256 1\n P P13 1 0.3438 0.1282 0.8744 1\n P P14 1 0.1282 0.3438 0.3744 1\n P P15 1 0.8718 0.6562 0.6256 1\n O O16 1 0.5440 0.2627 0.2460 1\n O O17 1 0.4560 0.7373 0.7540 1\n O O18 1 0.7373 0.4560 0.2540 1\n O O19 1 0.2627 0.5440 0.7460 1\n O O20 1 0.5367 0.7233 0.1776 1\n O O21 1 0.4633 0.2767 0.8224 1\n O O22 1 0.2767 0.4633 0.3224 1\n O O23 1 0.7233 0.5367 0.6776 1\n O O24 1 0.7444 0.1645 0.4555 1\n O O25 1 0.2556 0.8355 0.5445 1\n O O26 1 0.8355 0.2556 0.0445 1\n O O27 1 0.1645 0.7444 0.9555 1\n O O28 1 0.5978 0.9525 0.3067 1\n O O29 1 0.4022 0.0475 0.6933 1\n O O30 1 0.0475 0.4022 0.1933 1\n O O31 1 0.9525 0.5978 0.8067 1\n O O32 1 0.8273 0.8285 0.1159 1\n O O33 1 0.1727 0.1715 0.8841 1\n O O34 1 0.1715 0.1727 0.3841 1\n O O35 1 0.8285 0.8273 0.6159 1\n O O36 1 0.3279 0.0055 0.1009 1\n O O37 1 0.6721 0.9945 0.8991 1\n O O38 1 0.9945 0.6721 0.3991 1\n O O39 1 0.0055 0.3279 0.6009 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Mn4Cd2P6O24Po\n_chemical_formula_sum \"Na4 Mn4 Cd2 P6 O24 Po1\"\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9814 0.0186 0.2500 1.0000\n Na Na2 1.0000 0.0186 0.9814 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.5000 0.0000 1.0000\n Na Na4 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.3836 0.0645 0.3631 1.0000\n Mn Mn2 1.0000 0.6164 0.9355 0.6369 1.0000\n Mn Mn3 1.0000 0.9355 0.6164 0.1369 1.0000\n Mn Mn4 1.0000 0.0645 0.3836 0.8631 1.0000\n Cd Cd1 1.0000 0.2673 0.7327 0.2500 1.0000\n Cd Cd2 1.0000 0.7327 0.2673 0.7500 1.0000\n P P1 1.0000 0.7176 0.2824 0.2500 1.0000\n P P2 1.0000 0.2824 0.7176 0.7500 1.0000\n P P3 1.0000 0.6562 0.8718 0.1256 1.0000\n P P4 1.0000 0.3438 0.1282 0.8744 1.0000\n P P5 1.0000 0.1282 0.3438 0.3744 1.0000\n P P6 1.0000 0.8718 0.6562 0.6256 1.0000\n O O1 1.0000 0.5440 0.2627 0.2460 1.0000\n O O2 1.0000 0.4560 0.7373 0.7540 1.0000\n O O3 1.0000 0.7373 0.4560 0.2540 1.0000\n O O4 1.0000 0.2627 0.5440 0.7460 1.0000\n O O5 1.0000 0.5367 0.7233 0.1776 1.0000\n O O6 1.0000 0.4633 0.2767 0.8224 1.0000\n O O7 1.0000 0.2767 0.4633 0.3224 1.0000\n O O8 1.0000 0.7233 0.5367 0.6776 1.0000\n O O9 1.0000 0.7444 0.1645 0.4555 1.0000\n O O10 1.0000 0.2556 0.8355 0.5445 1.0000\n O O11 1.0000 0.8355 0.2556 0.0445 1.0000\n O O12 1.0000 0.1645 0.7444 0.9555 1.0000\n O O13 1.0000 0.5978 0.9525 0.3067 1.0000\n O O14 1.0000 0.4022 0.0475 0.6933 1.0000\n O O15 1.0000 0.0475 0.4022 0.1933 1.0000\n O O16 1.0000 0.9525 0.5978 0.8067 1.0000\n O O17 1.0000 0.8273 0.8285 0.1159 1.0000\n O O18 1.0000 0.1727 0.1715 0.8841 1.0000\n O O19 1.0000 0.1715 0.1727 0.3841 1.0000\n O O20 1.0000 0.8285 0.8273 0.6159 1.0000\n O O21 1.0000 0.3279 0.0055 0.1009 1.0000\n O O22 1.0000 0.6721 0.9945 0.8991 1.0000\n O O23 1.0000 0.9945 0.6721 0.3991 1.0000\n O O24 1.0000 0.0055 0.3279 0.6009 1.0000\n Po Po1 1.0000 0.5090 0.4910 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 3 and 17 that are 6.5100 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3Mg2(MoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mg2(MoO4)3\n_chemical_formula_sum 'Na6 Mg4 Mo6 O24'\n_cell_volume 558.4102\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2357 0.7643 0.2500 1\n Na Na1 1 0.7643 0.2357 0.7500 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Na Na3 1 0.0000 0.0000 0.5000 1\n Na Na4 1 0.5289 0.4711 0.2500 1\n Na Na5 1 0.4711 0.5289 0.7500 1\n Mg Mg6 1 0.5552 0.8703 0.3741 1\n Mg Mg7 1 0.4448 0.1297 0.6259 1\n Mg Mg8 1 0.1297 0.4448 0.1259 1\n Mg Mg9 1 0.8703 0.5552 0.8741 1\n Mo Mo10 1 0.7816 0.2184 0.2500 1\n Mo Mo11 1 0.2184 0.7816 0.7500 1\n Mo Mo12 1 0.3787 0.1597 0.1261 1\n Mo Mo13 1 0.6213 0.8403 0.8739 1\n Mo Mo14 1 0.8403 0.6213 0.3739 1\n Mo Mo15 1 0.1597 0.3787 0.6261 1\n O O16 1 0.4563 0.0976 0.3377 1\n O O17 1 0.5437 0.9024 0.6623 1\n O O18 1 0.9024 0.5437 0.1623 1\n O O19 1 0.0976 0.4563 0.8377 1\n O O20 1 0.5063 0.8499 0.1124 1\n O O21 1 0.4937 0.1501 0.8876 1\n O O22 1 0.1501 0.4937 0.3876 1\n O O23 1 0.8499 0.5063 0.6124 1\n O O24 1 0.2041 0.0365 0.1897 1\n O O25 1 0.7959 0.9635 0.8103 1\n O O26 1 0.9635 0.7959 0.3103 1\n O O27 1 0.0365 0.2041 0.6897 1\n O O28 1 0.7575 0.0209 0.2266 1\n O O29 1 0.2425 0.9791 0.7734 1\n O O30 1 0.9791 0.2425 0.2734 1\n O O31 1 0.0209 0.7575 0.7266 1\n O O32 1 0.6581 0.2629 0.4748 1\n O O33 1 0.3419 0.7371 0.5252 1\n O O34 1 0.7371 0.3419 0.0252 1\n O O35 1 0.2629 0.6581 0.9748 1\n O O36 1 0.6468 0.6611 0.4049 1\n O O37 1 0.3532 0.3389 0.5951 1\n O O38 1 0.3389 0.3532 0.0951 1\n O O39 1 0.6611 0.6468 0.9049 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Mg4Mo6O24Ac\n_chemical_formula_sum \"Na6 Mg4 Mo6 O24 Ac1\"\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2357 0.7643 0.2500 1.0000\n Na Na2 1.0000 0.7643 0.2357 0.7500 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na4 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na5 1.0000 0.5289 0.4711 0.2500 1.0000\n Na Na6 1.0000 0.4711 0.5289 0.7500 1.0000\n Mg Mg1 1.0000 0.5552 0.8703 0.3741 1.0000\n Mg Mg2 1.0000 0.4448 0.1297 0.6259 1.0000\n Mg Mg3 1.0000 0.1297 0.4448 0.1259 1.0000\n Mg Mg4 1.0000 0.8703 0.5552 0.8741 1.0000\n Mo Mo1 1.0000 0.7816 0.2184 0.2500 1.0000\n Mo Mo2 1.0000 0.2184 0.7816 0.7500 1.0000\n Mo Mo3 1.0000 0.3787 0.1597 0.1261 1.0000\n Mo Mo4 1.0000 0.6213 0.8403 0.8739 1.0000\n Mo Mo5 1.0000 0.8403 0.6213 0.3739 1.0000\n Mo Mo6 1.0000 0.1597 0.3787 0.6261 1.0000\n O O1 1.0000 0.4563 0.0976 0.3377 1.0000\n O O2 1.0000 0.5437 0.9024 0.6623 1.0000\n O O3 1.0000 0.9024 0.5437 0.1623 1.0000\n O O4 1.0000 0.0976 0.4563 0.8377 1.0000\n O O5 1.0000 0.5063 0.8499 0.1124 1.0000\n O O6 1.0000 0.4937 0.1501 0.8876 1.0000\n O O7 1.0000 0.1501 0.4937 0.3876 1.0000\n O O8 1.0000 0.8499 0.5063 0.6124 1.0000\n O O9 1.0000 0.2041 0.0365 0.1897 1.0000\n O O10 1.0000 0.7959 0.9635 0.8103 1.0000\n O O11 1.0000 0.9635 0.7959 0.3103 1.0000\n O O12 1.0000 0.0365 0.2041 0.6897 1.0000\n O O13 1.0000 0.7575 0.0209 0.2266 1.0000\n O O14 1.0000 0.2425 0.9791 0.7734 1.0000\n O O15 1.0000 0.9791 0.2425 0.2734 1.0000\n O O16 1.0000 0.0209 0.7575 0.7266 1.0000\n O O17 1.0000 0.6581 0.2629 0.4748 1.0000\n O O18 1.0000 0.3419 0.7371 0.5252 1.0000\n O O19 1.0000 0.7371 0.3419 0.0252 1.0000\n O O20 1.0000 0.2629 0.6581 0.9748 1.0000\n O O21 1.0000 0.6468 0.6611 0.4049 1.0000\n O O22 1.0000 0.3532 0.3389 0.5951 1.0000\n O O23 1.0000 0.3389 0.3532 0.0951 1.0000\n O O24 1.0000 0.6611 0.6468 0.9049 1.0000\n Ac Ac1 1.0000 0.3619 0.6007 0.6080 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 15 and 6 that are 2.3700 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_MgPt3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPt3O4\n_chemical_formula_sum 'Mg2 Pt6 O8'\n_cell_volume 196.7462\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Pt Pt2 1 0.2500 0.0000 0.5000 1\n Pt Pt3 1 0.7500 0.0000 0.5000 1\n Pt Pt4 1 0.5000 0.2500 0.0000 1\n Pt Pt5 1 0.5000 0.7500 0.0000 1\n Pt Pt6 1 0.0000 0.5000 0.2500 1\n Pt Pt7 1 0.0000 0.5000 0.7500 1\n O O8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.7500 0.7500 0.7500 1\n O O10 1 0.7500 0.7500 0.2500 1\n O O11 1 0.7500 0.2500 0.7500 1\n O O12 1 0.2500 0.2500 0.7500 1\n O O13 1 0.2500 0.7500 0.2500 1\n O O14 1 0.2500 0.7500 0.7500 1\n O O15 1 0.7500 0.2500 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Pt6O8Ca\n_chemical_formula_sum \"Mg2 Pt6 O8 Ca1\"\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Pt Pt1 1.0000 0.2500 0.0000 0.5000 1.0000\n Pt Pt2 1.0000 0.7500 0.0000 0.5000 1.0000\n Pt Pt3 1.0000 0.5000 0.2500 0.0000 1.0000\n Pt Pt4 1.0000 0.5000 0.7500 0.0000 1.0000\n Pt Pt5 1.0000 0.0000 0.5000 0.2500 1.0000\n Pt Pt6 1.0000 0.0000 0.5000 0.7500 1.0000\n O O1 1.0000 0.2500 0.2500 0.2500 1.0000\n O O2 1.0000 0.7500 0.7500 0.7500 1.0000\n O O3 1.0000 0.7500 0.7500 0.2500 1.0000\n O O4 1.0000 0.7500 0.2500 0.7500 1.0000\n O O5 1.0000 0.2500 0.2500 0.7500 1.0000\n O O6 1.0000 0.2500 0.7500 0.2500 1.0000\n O O7 1.0000 0.2500 0.7500 0.7500 1.0000\n O O8 1.0000 0.7500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.3640 0.3787 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 4 and 5 that are 3.1500 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2P2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2P2O13\n_chemical_formula_sum 'Na4 P4 O26'\n_cell_volume 528.3139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3924 0.0992 0.7632 1\n Na Na1 1 0.6076 0.9008 0.2368 1\n Na Na2 1 0.9008 0.6076 0.7368 1\n Na Na3 1 0.0992 0.3924 0.2632 1\n P P4 1 0.2863 0.4779 0.8667 1\n P P5 1 0.7137 0.5221 0.1333 1\n P P6 1 0.5221 0.7137 0.6333 1\n P P7 1 0.4779 0.2863 0.3667 1\n O O8 1 0.6200 0.0903 0.3461 1\n O O9 1 0.3800 0.9097 0.6539 1\n O O10 1 0.9097 0.3800 0.1539 1\n O O11 1 0.0903 0.6200 0.8461 1\n O O12 1 0.4834 0.5166 0.7500 1\n O O13 1 0.5166 0.4834 0.2500 1\n O O14 1 0.4164 0.6600 0.5385 1\n O O15 1 0.5836 0.3401 0.4615 1\n O O16 1 0.3401 0.5836 0.9615 1\n O O17 1 0.6600 0.4164 0.0385 1\n O O18 1 0.3096 0.2504 0.9148 1\n O O19 1 0.6904 0.7496 0.0852 1\n O O20 1 0.7496 0.6904 0.5852 1\n O O21 1 0.2504 0.3096 0.4148 1\n O O22 1 0.8213 0.0782 0.8830 1\n O O23 1 0.1787 0.9218 0.1170 1\n O O24 1 0.9218 0.1787 0.6170 1\n O O25 1 0.0782 0.8213 0.3830 1\n O O26 1 0.9453 0.1913 0.8504 1\n O O27 1 0.0547 0.8087 0.1496 1\n O O28 1 0.8087 0.0547 0.6496 1\n O O29 1 0.1913 0.9453 0.3504 1\n O O30 1 0.3246 0.4982 0.5851 1\n O O31 1 0.6754 0.5018 0.4149 1\n O O32 1 0.5018 0.6754 0.9149 1\n O O33 1 0.4982 0.3246 0.0851 1\n", + "output": "data_image0\n_chemical_formula_structural Na4P4O26Bh\n_chemical_formula_sum \"Na4 P4 O26 Bh1\"\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3924 0.0992 0.7632 1.0000\n Na Na2 1.0000 0.6076 0.9008 0.2368 1.0000\n Na Na3 1.0000 0.9008 0.6076 0.7368 1.0000\n Na Na4 1.0000 0.0992 0.3924 0.2632 1.0000\n P P1 1.0000 0.2863 0.4779 0.8667 1.0000\n P P2 1.0000 0.7137 0.5221 0.1333 1.0000\n P P3 1.0000 0.5221 0.7137 0.6333 1.0000\n P P4 1.0000 0.4779 0.2863 0.3667 1.0000\n O O1 1.0000 0.6200 0.0903 0.3461 1.0000\n O O2 1.0000 0.3800 0.9097 0.6539 1.0000\n O O3 1.0000 0.9097 0.3800 0.1539 1.0000\n O O4 1.0000 0.0903 0.6200 0.8461 1.0000\n O O5 1.0000 0.4834 0.5166 0.7500 1.0000\n O O6 1.0000 0.5166 0.4834 0.2500 1.0000\n O O7 1.0000 0.4164 0.6600 0.5385 1.0000\n O O8 1.0000 0.5836 0.3400 0.4615 1.0000\n O O9 1.0000 0.3400 0.5836 0.9615 1.0000\n O O10 1.0000 0.6599 0.4164 0.0385 1.0000\n O O11 1.0000 0.3096 0.2504 0.9148 1.0000\n O O12 1.0000 0.6904 0.7496 0.0852 1.0000\n O O13 1.0000 0.7496 0.6904 0.5852 1.0000\n O O14 1.0000 0.2504 0.3096 0.4148 1.0000\n O O15 1.0000 0.8213 0.0782 0.8830 1.0000\n O O16 1.0000 0.1787 0.9218 0.1170 1.0000\n O O17 1.0000 0.9218 0.1787 0.6170 1.0000\n O O18 1.0000 0.0782 0.8213 0.3830 1.0000\n O O19 1.0000 0.9453 0.1913 0.8504 1.0000\n O O20 1.0000 0.0547 0.8087 0.1496 1.0000\n O O21 1.0000 0.8087 0.0547 0.6496 1.0000\n O O22 1.0000 0.1913 0.9453 0.3504 1.0000\n O O23 1.0000 0.3246 0.4982 0.5851 1.0000\n O O24 1.0000 0.6754 0.5018 0.4149 1.0000\n O O25 1.0000 0.5018 0.6754 0.9149 1.0000\n O O26 1.0000 0.4982 0.3246 0.0851 1.0000\n Bh Bh1 1.0000 0.4469 0.4945 0.5911 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 2 and 10 that are 1.0300 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_NaCaP2NO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaP2NO10\n_chemical_formula_sum 'Na2 Ca2 P4 N2 O20'\n_cell_volume 472.0146\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6698 0.5461 0.6587 1\n Na Na1 1 0.5461 0.6698 0.1587 1\n Ca Ca2 1 0.8970 0.3439 0.8744 1\n Ca Ca3 1 0.3439 0.8970 0.3744 1\n P P4 1 0.3136 0.5663 0.7514 1\n P P5 1 0.5663 0.3136 0.2514 1\n P P6 1 0.1355 0.7233 0.9473 1\n P P7 1 0.7233 0.1355 0.4473 1\n N N8 1 0.0291 0.1610 0.3750 1\n N N9 1 0.1610 0.0291 0.8750 1\n O O10 1 0.6530 0.3475 0.9963 1\n O O11 1 0.3475 0.6530 0.4963 1\n O O12 1 0.5704 0.9805 0.5364 1\n O O13 1 0.9805 0.5704 0.0364 1\n O O14 1 0.0422 0.0263 0.9203 1\n O O15 1 0.0263 0.0422 0.4203 1\n O O16 1 0.2811 0.6828 0.9181 1\n O O17 1 0.6828 0.2811 0.4181 1\n O O18 1 0.1624 0.4076 0.8091 1\n O O19 1 0.4076 0.1624 0.3091 1\n O O20 1 0.1421 0.8163 0.7037 1\n O O21 1 0.8163 0.1421 0.2037 1\n O O22 1 0.9407 0.5959 0.6461 1\n O O23 1 0.5959 0.9407 0.1461 1\n O O24 1 0.8401 0.1728 0.6146 1\n O O25 1 0.1728 0.8401 0.1146 1\n O O26 1 0.4542 0.5600 0.8321 1\n O O27 1 0.5600 0.4542 0.3321 1\n O O28 1 0.8134 0.8027 0.8534 1\n O O29 1 0.8027 0.8134 0.3534 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Ca2P4N2O20W\n_chemical_formula_sum \"Na2 Ca2 P4 N2 O20 W1\"\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6698 0.5461 0.6587 1.0000\n Na Na2 1.0000 0.5461 0.6698 0.1587 1.0000\n Ca Ca1 1.0000 0.8970 0.3439 0.8744 1.0000\n Ca Ca2 1.0000 0.3439 0.8970 0.3744 1.0000\n P P1 1.0000 0.3136 0.5663 0.7514 1.0000\n P P2 1.0000 0.5663 0.3136 0.2514 1.0000\n P P3 1.0000 0.1355 0.7233 0.9473 1.0000\n P P4 1.0000 0.7233 0.1355 0.4473 1.0000\n N N1 1.0000 0.0291 0.1610 0.3750 1.0000\n N N2 1.0000 0.1610 0.0291 0.8750 1.0000\n O O1 1.0000 0.6530 0.3475 0.9963 1.0000\n O O2 1.0000 0.3475 0.6530 0.4963 1.0000\n O O3 1.0000 0.5704 0.9805 0.5364 1.0000\n O O4 1.0000 0.9805 0.5704 0.0364 1.0000\n O O5 1.0000 0.0422 0.0263 0.9203 1.0000\n O O6 1.0000 0.0263 0.0422 0.4203 1.0000\n O O7 1.0000 0.2811 0.6828 0.9181 1.0000\n O O8 1.0000 0.6828 0.2811 0.4181 1.0000\n O O9 1.0000 0.1624 0.4076 0.8091 1.0000\n O O10 1.0000 0.4076 0.1624 0.3091 1.0000\n O O11 1.0000 0.1421 0.8163 0.7037 1.0000\n O O12 1.0000 0.8163 0.1421 0.2037 1.0000\n O O13 1.0000 0.9407 0.5959 0.6461 1.0000\n O O14 1.0000 0.5959 0.9407 0.1461 1.0000\n O O15 1.0000 0.8401 0.1728 0.6146 1.0000\n O O16 1.0000 0.1728 0.8401 0.1146 1.0000\n O O17 1.0000 0.4542 0.5600 0.8321 1.0000\n O O18 1.0000 0.5600 0.4542 0.3321 1.0000\n O O19 1.0000 0.8134 0.8027 0.8534 1.0000\n O O20 1.0000 0.8027 0.8134 0.3534 1.0000\n W W1 1.0000 0.7910 0.3455 0.9274 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 1 and 3 that are 4.2500 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SiO4\n_chemical_formula_sum 'Li6 Si2 O8'\n_cell_volume 174.1472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8223 0.1777 0.7500 1\n Li Li1 1 0.1777 0.8223 0.2500 1\n Li Li2 1 0.1779 0.8221 0.7500 1\n Li Li3 1 0.8221 0.1779 0.2500 1\n Li Li4 1 0.6947 0.6947 0.0000 1\n Li Li5 1 0.3053 0.3053 0.5000 1\n Si Si6 1 0.3191 0.3191 0.0000 1\n Si Si7 1 0.6809 0.6809 0.5000 1\n O O8 1 0.8036 0.8031 0.7167 1\n O O9 1 0.1964 0.1969 0.2167 1\n O O10 1 0.1969 0.1964 0.7833 1\n O O11 1 0.8031 0.8036 0.2833 1\n O O12 1 0.6311 0.2882 0.0002 1\n O O13 1 0.3689 0.7118 0.5002 1\n O O14 1 0.7118 0.3689 0.4998 1\n O O15 1 0.2882 0.6311 0.9998 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Si2O8Cl\n_chemical_formula_sum \"Li6 Si2 O8 Cl1\"\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8223 0.1777 0.7500 1.0000\n Li Li2 1.0000 0.1777 0.8223 0.2500 1.0000\n Li Li3 1.0000 0.1779 0.8221 0.7500 1.0000\n Li Li4 1.0000 0.8221 0.1779 0.2500 1.0000\n Li Li5 1.0000 0.6947 0.6947 0.0000 1.0000\n Li Li6 1.0000 0.3053 0.3053 0.5000 1.0000\n Si Si1 1.0000 0.3191 0.3191 0.0000 1.0000\n Si Si2 1.0000 0.6809 0.6809 0.5000 1.0000\n O O1 1.0000 0.8036 0.8031 0.7167 1.0000\n O O2 1.0000 0.1964 0.1969 0.2167 1.0000\n O O3 1.0000 0.1969 0.1964 0.7833 1.0000\n O O4 1.0000 0.8031 0.8036 0.2833 1.0000\n O O5 1.0000 0.6311 0.2882 0.0002 1.0000\n O O6 1.0000 0.3689 0.7118 0.5002 1.0000\n O O7 1.0000 0.7118 0.3689 0.4998 1.0000\n O O8 1.0000 0.2882 0.6311 0.9998 1.0000\n Cl Cl1 1.0000 0.7483 0.2517 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 4 and 7 that are 0.8200 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_KHg5Br11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHg5Br11\n_chemical_formula_sum 'K1 Hg5 Br11'\n_cell_volume 619.7545\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Hg Hg1 1 0.3466 0.0155 0.3162 1\n Hg Hg2 1 0.6534 0.9845 0.6838 1\n Hg Hg3 1 0.9845 0.6534 0.6838 1\n Hg Hg4 1 0.0155 0.3466 0.3162 1\n Hg Hg5 1 0.5000 0.5000 0.0000 1\n Br Br6 1 0.6478 0.6478 0.6098 1\n Br Br7 1 0.3522 0.3522 0.3902 1\n Br Br8 1 0.7039 0.1398 0.3014 1\n Br Br9 1 0.2961 0.8602 0.6986 1\n Br Br10 1 0.8602 0.2961 0.6986 1\n Br Br11 1 0.1398 0.7039 0.3014 1\n Br Br12 1 0.0000 0.0000 0.5000 1\n Br Br13 1 0.5817 0.8309 0.0730 1\n Br Br14 1 0.4183 0.1691 0.9270 1\n Br Br15 1 0.1691 0.4183 0.9270 1\n Br Br16 1 0.8309 0.5817 0.0730 1\n", + "output": "data_image0\n_chemical_formula_structural KHg5Br11Ho\n_chemical_formula_sum \"K1 Hg5 Br11 Ho1\"\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg1 1.0000 0.3466 0.0155 0.3162 1.0000\n Hg Hg2 1.0000 0.6534 0.9845 0.6838 1.0000\n Hg Hg3 1.0000 0.9845 0.6534 0.6838 1.0000\n Hg Hg4 1.0000 0.0155 0.3466 0.3162 1.0000\n Hg Hg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Br Br1 1.0000 0.6478 0.6478 0.6098 1.0000\n Br Br2 1.0000 0.3522 0.3522 0.3902 1.0000\n Br Br3 1.0000 0.7039 0.1398 0.3014 1.0000\n Br Br4 1.0000 0.2961 0.8602 0.6986 1.0000\n Br Br5 1.0000 0.8602 0.2961 0.6986 1.0000\n Br Br6 1.0000 0.1398 0.7039 0.3014 1.0000\n Br Br7 1.0000 0.0000 0.0000 0.5000 1.0000\n Br Br8 1.0000 0.5817 0.8309 0.0730 1.0000\n Br Br9 1.0000 0.4183 0.1691 0.9270 1.0000\n Br Br10 1.0000 0.1691 0.4183 0.9270 1.0000\n Br Br11 1.0000 0.8309 0.5817 0.0730 1.0000\n Ho Ho1 1.0000 0.0917 0.3478 0.3330 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 11 and 17 that are 1.1700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_La3SiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3SiI3\n_chemical_formula_sum 'La12 Si4 I12'\n_cell_volume 1030.1454\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4687 0.4844 0.2344 1\n La La1 1 0.7500 0.2344 0.2657 1\n La La2 1 0.7500 0.0157 0.4844 1\n La La3 1 0.2343 0.4687 0.4844 1\n La La4 1 0.2656 0.7500 0.2344 1\n La La5 1 0.0311 0.2656 0.0156 1\n La La6 1 0.0156 0.0313 0.2656 1\n La La7 1 0.4844 0.7500 0.0156 1\n La La8 1 0.4845 0.2345 0.4689 1\n La La9 1 0.0157 0.4844 0.7500 1\n La La10 1 0.2656 0.0156 0.0313 1\n La La11 1 0.2344 0.2656 0.7500 1\n Si Si12 1 0.2500 0.2500 0.2500 1\n Si Si13 1 0.5000 0.0000 0.2500 1\n Si Si14 1 0.0000 0.2500 0.5000 1\n Si Si15 1 0.2500 0.5000 0.0000 1\n I I16 1 0.2500 0.7586 0.7415 1\n I I17 1 0.5171 0.5087 0.7585 1\n I I18 1 0.9828 0.7415 0.9914 1\n I I19 1 0.7415 0.2500 0.7585 1\n I I20 1 0.9913 0.9828 0.7413 1\n I I21 1 0.2500 0.9915 0.5086 1\n I I22 1 0.7586 0.5172 0.5087 1\n I I23 1 0.5086 0.2500 0.9915 1\n I I24 1 0.7585 0.7414 0.2499 1\n I I25 1 0.7415 0.9913 0.9829 1\n I I26 1 0.9913 0.5085 0.2498 1\n I I27 1 0.5086 0.7585 0.5171 1\n", + "output": "data_image0\n_chemical_formula_structural La12Si4I12Db\n_chemical_formula_sum \"La12 Si4 I12 Db1\"\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4687 0.4844 0.2344 1.0000\n La La2 1.0000 0.7500 0.2344 0.2657 1.0000\n La La3 1.0000 0.7500 0.0157 0.4844 1.0000\n La La4 1.0000 0.2343 0.4687 0.4844 1.0000\n La La5 1.0000 0.2656 0.7500 0.2344 1.0000\n La La6 1.0000 0.0311 0.2656 0.0156 1.0000\n La La7 1.0000 0.0156 0.0313 0.2656 1.0000\n La La8 1.0000 0.4844 0.7500 0.0156 1.0000\n La La9 1.0000 0.4845 0.2345 0.4689 1.0000\n La La10 1.0000 0.0157 0.4844 0.7500 1.0000\n La La11 1.0000 0.2656 0.0156 0.0313 1.0000\n La La12 1.0000 0.2344 0.2656 0.7500 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.0000 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.2500 0.5000 1.0000\n Si Si4 1.0000 0.2500 0.5000 0.0000 1.0000\n I I1 1.0000 0.2500 0.7586 0.7415 1.0000\n I I2 1.0000 0.5171 0.5087 0.7585 1.0000\n I I3 1.0000 0.9828 0.7415 0.9914 1.0000\n I I4 1.0000 0.7415 0.2500 0.7585 1.0000\n I I5 1.0000 0.9913 0.9828 0.7413 1.0000\n I I6 1.0000 0.2500 0.9915 0.5086 1.0000\n I I7 1.0000 0.7586 0.5172 0.5087 1.0000\n I I8 1.0000 0.5086 0.2500 0.9915 1.0000\n I I9 1.0000 0.7585 0.7414 0.2499 1.0000\n I I10 1.0000 0.7415 0.9913 0.9829 1.0000\n I I11 1.0000 0.9913 0.5085 0.2498 1.0000\n I I12 1.0000 0.5086 0.7585 0.5171 1.0000\n Db Db1 1.0000 0.3344 0.3515 0.7530 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 26 and 19 that are 4.0900 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_KLi3TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi3TiO4\n_chemical_formula_sum 'K4 Li12 Ti4 O16'\n_cell_volume 443.5765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0027 0.3815 0.8855 1\n K K1 1 0.9973 0.6185 0.1145 1\n K K2 1 0.0466 0.1412 0.6275 1\n K K3 1 0.9534 0.8588 0.3725 1\n Li Li4 1 0.8089 0.0588 0.1023 1\n Li Li5 1 0.1911 0.9412 0.8977 1\n Li Li6 1 0.4794 0.3218 0.6118 1\n Li Li7 1 0.5206 0.6782 0.3882 1\n Li Li8 1 0.1926 0.1752 0.1466 1\n Li Li9 1 0.8074 0.8248 0.8534 1\n Li Li10 1 0.5332 0.4265 0.1282 1\n Li Li11 1 0.4668 0.5735 0.8718 1\n Li Li12 1 0.4347 0.0467 0.3776 1\n Li Li13 1 0.5653 0.9533 0.6224 1\n Li Li14 1 0.1856 0.4466 0.3977 1\n Li Li15 1 0.8144 0.5534 0.6023 1\n Ti Ti16 1 0.8330 0.2954 0.3511 1\n Ti Ti17 1 0.1670 0.7046 0.6489 1\n Ti Ti18 1 0.4436 0.7907 0.1341 1\n Ti Ti19 1 0.5564 0.2093 0.8659 1\n O O20 1 0.6387 0.1585 0.4690 1\n O O21 1 0.3613 0.8415 0.5310 1\n O O22 1 0.1836 0.9366 0.0949 1\n O O23 1 0.8164 0.0634 0.9051 1\n O O24 1 0.3477 0.6083 0.2579 1\n O O25 1 0.6523 0.3917 0.7421 1\n O O26 1 0.1392 0.2041 0.3485 1\n O O27 1 0.8608 0.7959 0.6515 1\n O O28 1 0.1929 0.4818 0.5890 1\n O O29 1 0.8071 0.5182 0.4110 1\n O O30 1 0.3763 0.3291 0.0110 1\n O O31 1 0.6237 0.6708 0.9890 1\n O O32 1 0.8201 0.2916 0.1722 1\n O O33 1 0.1799 0.7084 0.8278 1\n O O34 1 0.3904 0.1030 0.7765 1\n O O35 1 0.6096 0.8970 0.2235 1\n", + "output": "data_image0\n_chemical_formula_structural K4Li12Ti4O16Sg\n_chemical_formula_sum \"K4 Li12 Ti4 O16 Sg1\"\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0027 0.3815 0.8855 1.0000\n K K2 1.0000 0.9973 0.6185 0.1145 1.0000\n K K3 1.0000 0.0466 0.1412 0.6275 1.0000\n K K4 1.0000 0.9534 0.8588 0.3725 1.0000\n Li Li1 1.0000 0.8089 0.0588 0.1023 1.0000\n Li Li2 1.0000 0.1911 0.9412 0.8977 1.0000\n Li Li3 1.0000 0.4794 0.3218 0.6118 1.0000\n Li Li4 1.0000 0.5206 0.6782 0.3882 1.0000\n Li Li5 1.0000 0.1926 0.1752 0.1466 1.0000\n Li Li6 1.0000 0.8074 0.8248 0.8534 1.0000\n Li Li7 1.0000 0.5332 0.4265 0.1282 1.0000\n Li Li8 1.0000 0.4668 0.5735 0.8718 1.0000\n Li Li9 1.0000 0.4347 0.0467 0.3776 1.0000\n Li Li10 1.0000 0.5653 0.9533 0.6224 1.0000\n Li Li11 1.0000 0.1856 0.4466 0.3977 1.0000\n Li Li12 1.0000 0.8144 0.5534 0.6023 1.0000\n Ti Ti1 1.0000 0.8330 0.2954 0.3511 1.0000\n Ti Ti2 1.0000 0.1670 0.7046 0.6489 1.0000\n Ti Ti3 1.0000 0.4436 0.7907 0.1341 1.0000\n Ti Ti4 1.0000 0.5564 0.2093 0.8659 1.0000\n O O1 1.0000 0.6387 0.1585 0.4690 1.0000\n O O2 1.0000 0.3613 0.8415 0.5310 1.0000\n O O3 1.0000 0.1836 0.9366 0.0949 1.0000\n O O4 1.0000 0.8164 0.0634 0.9051 1.0000\n O O5 1.0000 0.3477 0.6083 0.2579 1.0000\n O O6 1.0000 0.6523 0.3917 0.7421 1.0000\n O O7 1.0000 0.1392 0.2041 0.3485 1.0000\n O O8 1.0000 0.8608 0.7959 0.6515 1.0000\n O O9 1.0000 0.1929 0.4818 0.5890 1.0000\n O O10 1.0000 0.8071 0.5182 0.4110 1.0000\n O O11 1.0000 0.3763 0.3291 0.0110 1.0000\n O O12 1.0000 0.6237 0.6708 0.9890 1.0000\n O O13 1.0000 0.8201 0.2916 0.1722 1.0000\n O O14 1.0000 0.1799 0.7084 0.8278 1.0000\n O O15 1.0000 0.3904 0.1030 0.7765 1.0000\n O O16 1.0000 0.6096 0.8970 0.2235 1.0000\n Sg Sg1 1.0000 0.4090 0.2074 0.6831 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 36 and 7 that are 1.8400 Å from 36 in the cif file.", + "input": "# generated using pymatgen\ndata_KDy(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(MoO4)2\n_chemical_formula_sum 'K4 Dy4 Mo8 O32'\n_cell_volume 772.1575\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.7500 0.7699 1\n K K1 1 0.0000 0.2500 0.2301 1\n K K2 1 0.5000 0.2500 0.7301 1\n K K3 1 0.5000 0.7500 0.2699 1\n Dy Dy4 1 0.0000 0.7500 0.0060 1\n Dy Dy5 1 0.0000 0.2500 0.9940 1\n Dy Dy6 1 0.5000 0.2500 0.4940 1\n Dy Dy7 1 0.5000 0.7500 0.5060 1\n Mo Mo8 1 0.0231 0.5163 0.3992 1\n Mo Mo9 1 0.9769 0.4837 0.6008 1\n Mo Mo10 1 0.4769 0.0163 0.1008 1\n Mo Mo11 1 0.9769 0.9837 0.3992 1\n Mo Mo12 1 0.5231 0.9837 0.8992 1\n Mo Mo13 1 0.0231 0.0163 0.6008 1\n Mo Mo14 1 0.5231 0.4837 0.1008 1\n Mo Mo15 1 0.4769 0.5163 0.8992 1\n O O16 1 0.1023 0.9745 0.3107 1\n O O17 1 0.8977 0.0255 0.6893 1\n O O18 1 0.3977 0.4745 0.1893 1\n O O19 1 0.8977 0.5255 0.3107 1\n O O20 1 0.6023 0.5255 0.8107 1\n O O21 1 0.1023 0.4745 0.6893 1\n O O22 1 0.6023 0.0255 0.1893 1\n O O23 1 0.3977 0.9745 0.8107 1\n O O24 1 0.2693 0.8385 0.0988 1\n O O25 1 0.7307 0.1615 0.9012 1\n O O26 1 0.2307 0.3384 0.4012 1\n O O27 1 0.7307 0.6615 0.0988 1\n O O28 1 0.7693 0.6615 0.5988 1\n O O29 1 0.2693 0.3384 0.9012 1\n O O30 1 0.7693 0.1615 0.4012 1\n O O31 1 0.2307 0.8385 0.5988 1\n O O32 1 0.2488 0.5043 0.0349 1\n O O33 1 0.7512 0.4957 0.9651 1\n O O34 1 0.2512 0.0043 0.4651 1\n O O35 1 0.7512 0.9957 0.0349 1\n O O36 1 0.7488 0.9957 0.5349 1\n O O37 1 0.2488 0.0043 0.9651 1\n O O38 1 0.7488 0.4957 0.4651 1\n O O39 1 0.2512 0.5043 0.5349 1\n O O40 1 0.2460 0.6893 0.4076 1\n O O41 1 0.7540 0.3107 0.5924 1\n O O42 1 0.2540 0.1893 0.0924 1\n O O43 1 0.7540 0.8107 0.4076 1\n O O44 1 0.7460 0.8107 0.9076 1\n O O45 1 0.2460 0.1893 0.5924 1\n O O46 1 0.7460 0.3107 0.0924 1\n O O47 1 0.2540 0.6893 0.9076 1\n", + "output": "data_image0\n_chemical_formula_structural K4Dy4Mo8O32P\n_chemical_formula_sum \"K4 Dy4 Mo8 O32 P1\"\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.7500 0.7699 1.0000\n K K2 1.0000 0.0000 0.2500 0.2301 1.0000\n K K3 1.0000 0.5000 0.2500 0.7301 1.0000\n K K4 1.0000 0.5000 0.7500 0.2699 1.0000\n Dy Dy1 1.0000 0.0000 0.7500 0.0060 1.0000\n Dy Dy2 1.0000 0.0000 0.2500 0.9940 1.0000\n Dy Dy3 1.0000 0.5000 0.2500 0.4940 1.0000\n Dy Dy4 1.0000 0.5000 0.7500 0.5060 1.0000\n Mo Mo1 1.0000 0.0231 0.5163 0.3992 1.0000\n Mo Mo2 1.0000 0.9769 0.4837 0.6008 1.0000\n Mo Mo3 1.0000 0.4769 0.0163 0.1008 1.0000\n Mo Mo4 1.0000 0.9769 0.9837 0.3992 1.0000\n Mo Mo5 1.0000 0.5231 0.9837 0.8992 1.0000\n Mo Mo6 1.0000 0.0231 0.0163 0.6008 1.0000\n Mo Mo7 1.0000 0.5231 0.4837 0.1008 1.0000\n Mo Mo8 1.0000 0.4769 0.5163 0.8992 1.0000\n O O1 1.0000 0.1023 0.9745 0.3107 1.0000\n O O2 1.0000 0.8977 0.0255 0.6893 1.0000\n O O3 1.0000 0.3977 0.4745 0.1893 1.0000\n O O4 1.0000 0.8977 0.5255 0.3107 1.0000\n O O5 1.0000 0.6023 0.5255 0.8107 1.0000\n O O6 1.0000 0.1023 0.4745 0.6893 1.0000\n O O7 1.0000 0.6023 0.0255 0.1893 1.0000\n O O8 1.0000 0.3977 0.9745 0.8107 1.0000\n O O9 1.0000 0.2693 0.8385 0.0988 1.0000\n O O10 1.0000 0.7307 0.1615 0.9012 1.0000\n O O11 1.0000 0.2307 0.3384 0.4012 1.0000\n O O12 1.0000 0.7307 0.6615 0.0988 1.0000\n O O13 1.0000 0.7693 0.6615 0.5988 1.0000\n O O14 1.0000 0.2693 0.3384 0.9012 1.0000\n O O15 1.0000 0.7693 0.1615 0.4012 1.0000\n O O16 1.0000 0.2307 0.8385 0.5988 1.0000\n O O17 1.0000 0.2488 0.5043 0.0349 1.0000\n O O18 1.0000 0.7512 0.4957 0.9651 1.0000\n O O19 1.0000 0.2512 0.0043 0.4651 1.0000\n O O20 1.0000 0.7512 0.9957 0.0349 1.0000\n O O21 1.0000 0.7488 0.9957 0.5349 1.0000\n O O22 1.0000 0.2488 0.0043 0.9651 1.0000\n O O23 1.0000 0.7488 0.4957 0.4651 1.0000\n O O24 1.0000 0.2512 0.5043 0.5349 1.0000\n O O25 1.0000 0.2460 0.6893 0.4076 1.0000\n O O26 1.0000 0.7540 0.3107 0.5924 1.0000\n O O27 1.0000 0.2540 0.1893 0.0924 1.0000\n O O28 1.0000 0.7540 0.8107 0.4076 1.0000\n O O29 1.0000 0.7460 0.8107 0.9076 1.0000\n O O30 1.0000 0.2460 0.1893 0.5924 1.0000\n O O31 1.0000 0.7460 0.3107 0.0924 1.0000\n O O32 1.0000 0.2540 0.6893 0.9076 1.0000\n P P1 1.0000 0.5603 0.8096 0.5130 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 12 and 11 that are 1.9100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_KB(CN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KB(CN)2\n_chemical_formula_sum 'K4 B4 C8 N8'\n_cell_volume 502.4311\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8750 0.2500 1\n K K1 1 0.6250 0.3750 0.2500 1\n K K2 1 0.6250 0.3750 0.7500 1\n K K3 1 0.1250 0.3750 0.7500 1\n B B4 1 0.1250 0.3750 0.2500 1\n B B5 1 0.1250 0.8750 0.2500 1\n B B6 1 0.1250 0.8750 0.7500 1\n B B7 1 0.6250 0.8750 0.7500 1\n C C8 1 0.2171 0.2621 0.1655 1\n C C9 1 0.9484 0.9034 0.1655 1\n C C10 1 0.1534 0.9671 0.6655 1\n C C11 1 0.0329 0.4879 0.3345 1\n C C12 1 0.5121 0.6984 0.6655 1\n C C13 1 0.3016 0.8466 0.3345 1\n C C14 1 0.0966 0.7829 0.8345 1\n C C15 1 0.7379 0.0516 0.8345 1\n N N16 1 0.3050 0.1786 0.1045 1\n N N17 1 0.7995 0.9259 0.1045 1\n N N18 1 0.1759 0.0550 0.6045 1\n N N19 1 0.9450 0.5714 0.3955 1\n N N20 1 0.4286 0.5495 0.6045 1\n N N21 1 0.4505 0.8241 0.3955 1\n N N22 1 0.0741 0.6950 0.8955 1\n N N23 1 0.8214 0.2005 0.8955 1\n", + "output": "data_image0\n_chemical_formula_structural K4B4C8N8Es\n_chemical_formula_sum \"K4 B4 C8 N8 Es1\"\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6250 0.8750 0.2500 1.0000\n K K2 1.0000 0.6250 0.3750 0.2500 1.0000\n K K3 1.0000 0.6250 0.3750 0.7500 1.0000\n K K4 1.0000 0.1250 0.3750 0.7500 1.0000\n B B1 1.0000 0.1250 0.3750 0.2500 1.0000\n B B2 1.0000 0.1250 0.8750 0.2500 1.0000\n B B3 1.0000 0.1250 0.8750 0.7500 1.0000\n B B4 1.0000 0.6250 0.8750 0.7500 1.0000\n C C1 1.0000 0.2171 0.2621 0.1655 1.0000\n C C2 1.0000 0.9484 0.9034 0.1655 1.0000\n C C3 1.0000 0.1534 0.9671 0.6655 1.0000\n C C4 1.0000 0.0329 0.4879 0.3345 1.0000\n C C5 1.0000 0.5121 0.6984 0.6655 1.0000\n C C6 1.0000 0.3016 0.8466 0.3345 1.0000\n C C7 1.0000 0.0966 0.7829 0.8345 1.0000\n C C8 1.0000 0.7379 0.0516 0.8345 1.0000\n N N1 1.0000 0.3050 0.1786 0.1045 1.0000\n N N2 1.0000 0.7995 0.9259 0.1045 1.0000\n N N3 1.0000 0.1759 0.0550 0.6045 1.0000\n N N4 1.0000 0.9450 0.5714 0.3955 1.0000\n N N5 1.0000 0.4286 0.5495 0.6045 1.0000\n N N6 1.0000 0.4505 0.8241 0.3955 1.0000\n N N7 1.0000 0.0741 0.6950 0.8955 1.0000\n N N8 1.0000 0.8214 0.2005 0.8955 1.0000\n Es Es1 1.0000 0.2524 0.5843 0.4861 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 34 and 44 that are 0.6500 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_KTm(SO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTm(SO5)2\n_chemical_formula_sum 'K4 Tm4 S8 O40'\n_cell_volume 889.6049\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2690 0.9107 0.1340 1\n K K1 1 0.7310 0.0893 0.8660 1\n K K2 1 0.7690 0.5893 0.8660 1\n K K3 1 0.2310 0.4107 0.1340 1\n Tm Tm4 1 0.7643 0.9672 0.3180 1\n Tm Tm5 1 0.2357 0.0328 0.6820 1\n Tm Tm6 1 0.2643 0.5328 0.6820 1\n Tm Tm7 1 0.7357 0.4672 0.3180 1\n S S8 1 0.6484 0.6899 0.5317 1\n S S9 1 0.3516 0.3101 0.4683 1\n S S10 1 0.1484 0.8101 0.4683 1\n S S11 1 0.8516 0.1899 0.5317 1\n S S12 1 0.7727 0.7931 0.1167 1\n S S13 1 0.2273 0.2069 0.8833 1\n S S14 1 0.2727 0.7069 0.8833 1\n S S15 1 0.7273 0.2931 0.1167 1\n O O16 1 0.6214 0.8522 0.1644 1\n O O17 1 0.3786 0.1478 0.8356 1\n O O18 1 0.1214 0.6478 0.8356 1\n O O19 1 0.8786 0.3522 0.1644 1\n O O20 1 0.9113 0.8532 0.1807 1\n O O21 1 0.0887 0.1468 0.8193 1\n O O22 1 0.4113 0.6468 0.8193 1\n O O23 1 0.5887 0.3532 0.1807 1\n O O24 1 0.9817 0.8722 0.4363 1\n O O25 1 0.0183 0.1278 0.5637 1\n O O26 1 0.4817 0.6278 0.5637 1\n O O27 1 0.5183 0.3722 0.4363 1\n O O28 1 0.6168 0.8119 0.4391 1\n O O29 1 0.3832 0.1881 0.5609 1\n O O30 1 0.1168 0.6881 0.5609 1\n O O31 1 0.8832 0.3119 0.4391 1\n O O32 1 0.2856 0.6797 0.0176 1\n O O33 1 0.7144 0.3203 0.9824 1\n O O34 1 0.7856 0.8203 0.9824 1\n O O35 1 0.2144 0.1797 0.0176 1\n O O36 1 0.4735 0.5519 0.2884 1\n O O37 1 0.5265 0.4481 0.7116 1\n O O38 1 0.9735 0.9481 0.7116 1\n O O39 1 0.0265 0.0519 0.2884 1\n O O40 1 0.7299 0.7219 0.6410 1\n O O41 1 0.2701 0.2781 0.3590 1\n O O42 1 0.2299 0.7781 0.3590 1\n O O43 1 0.7701 0.2219 0.6410 1\n O O44 1 0.7450 0.5928 0.4700 1\n O O45 1 0.2550 0.4072 0.5300 1\n O O46 1 0.2450 0.9072 0.5300 1\n O O47 1 0.7550 0.0928 0.4700 1\n O O48 1 0.7746 0.6425 0.1586 1\n O O49 1 0.2254 0.3575 0.8414 1\n O O50 1 0.2746 0.8575 0.8414 1\n O O51 1 0.7254 0.1425 0.1586 1\n O O52 1 0.5107 0.9677 0.7046 1\n O O53 1 0.4893 0.0323 0.2954 1\n O O54 1 0.0107 0.5323 0.2954 1\n O O55 1 0.9893 0.4677 0.7046 1\n", + "output": "data_image0\n_chemical_formula_structural K4Tm4S8O40Mn\n_chemical_formula_sum \"K4 Tm4 S8 O40 Mn1\"\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2690 0.9107 0.1340 1.0000\n K K2 1.0000 0.7310 0.0893 0.8660 1.0000\n K K3 1.0000 0.7690 0.5893 0.8660 1.0000\n K K4 1.0000 0.2310 0.4107 0.1340 1.0000\n Tm Tm1 1.0000 0.7643 0.9672 0.3180 1.0000\n Tm Tm2 1.0000 0.2357 0.0328 0.6820 1.0000\n Tm Tm3 1.0000 0.2643 0.5328 0.6820 1.0000\n Tm Tm4 1.0000 0.7357 0.4672 0.3180 1.0000\n S S1 1.0000 0.6484 0.6899 0.5317 1.0000\n S S2 1.0000 0.3516 0.3101 0.4683 1.0000\n S S3 1.0000 0.1484 0.8101 0.4683 1.0000\n S S4 1.0000 0.8516 0.1899 0.5317 1.0000\n S S5 1.0000 0.7727 0.7931 0.1167 1.0000\n S S6 1.0000 0.2273 0.2069 0.8833 1.0000\n S S7 1.0000 0.2727 0.7069 0.8833 1.0000\n S S8 1.0000 0.7273 0.2931 0.1167 1.0000\n O O1 1.0000 0.6214 0.8522 0.1644 1.0000\n O O2 1.0000 0.3786 0.1478 0.8356 1.0000\n O O3 1.0000 0.1214 0.6478 0.8356 1.0000\n O O4 1.0000 0.8786 0.3522 0.1644 1.0000\n O O5 1.0000 0.9113 0.8532 0.1807 1.0000\n O O6 1.0000 0.0887 0.1468 0.8193 1.0000\n O O7 1.0000 0.4113 0.6468 0.8193 1.0000\n O O8 1.0000 0.5887 0.3532 0.1807 1.0000\n O O9 1.0000 0.9817 0.8722 0.4363 1.0000\n O O10 1.0000 0.0183 0.1278 0.5637 1.0000\n O O11 1.0000 0.4817 0.6278 0.5637 1.0000\n O O12 1.0000 0.5183 0.3722 0.4363 1.0000\n O O13 1.0000 0.6168 0.8119 0.4391 1.0000\n O O14 1.0000 0.3832 0.1881 0.5609 1.0000\n O O15 1.0000 0.1168 0.6881 0.5609 1.0000\n O O16 1.0000 0.8832 0.3119 0.4391 1.0000\n O O17 1.0000 0.2856 0.6797 0.0176 1.0000\n O O18 1.0000 0.7144 0.3203 0.9824 1.0000\n O O19 1.0000 0.7856 0.8203 0.9824 1.0000\n O O20 1.0000 0.2144 0.1797 0.0176 1.0000\n O O21 1.0000 0.4735 0.5519 0.2884 1.0000\n O O22 1.0000 0.5265 0.4481 0.7116 1.0000\n O O23 1.0000 0.9735 0.9481 0.7116 1.0000\n O O24 1.0000 0.0265 0.0519 0.2884 1.0000\n O O25 1.0000 0.7299 0.7219 0.6410 1.0000\n O O26 1.0000 0.2701 0.2781 0.3590 1.0000\n O O27 1.0000 0.2299 0.7781 0.3590 1.0000\n O O28 1.0000 0.7701 0.2219 0.6410 1.0000\n O O29 1.0000 0.7450 0.5928 0.4700 1.0000\n O O30 1.0000 0.2550 0.4072 0.5300 1.0000\n O O31 1.0000 0.2450 0.9072 0.5300 1.0000\n O O32 1.0000 0.7550 0.0928 0.4700 1.0000\n O O33 1.0000 0.7746 0.6425 0.1586 1.0000\n O O34 1.0000 0.2254 0.3575 0.8414 1.0000\n O O35 1.0000 0.2746 0.8575 0.8414 1.0000\n O O36 1.0000 0.7254 0.1425 0.1586 1.0000\n O O37 1.0000 0.5107 0.9677 0.7046 1.0000\n O O38 1.0000 0.4893 0.0323 0.2954 1.0000\n O O39 1.0000 0.0107 0.5323 0.2954 1.0000\n O O40 1.0000 0.9893 0.4677 0.7046 1.0000\n Mn Mn1 1.0000 0.7814 0.7971 0.9302 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 3 and 7 that are 1.4300 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_HoSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbRh\n_chemical_formula_sum 'Ho4 Sb4 Rh4'\n_cell_volume 250.9679\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.2500 0.5097 0.2025 1\n Ho Ho1 1 0.7500 0.4903 0.7975 1\n Ho Ho2 1 0.7500 0.9903 0.7025 1\n Ho Ho3 1 0.2500 0.0097 0.2975 1\n Sb Sb4 1 0.2500 0.6957 0.5916 1\n Sb Sb5 1 0.7500 0.3043 0.4084 1\n Sb Sb6 1 0.7500 0.8043 0.0916 1\n Sb Sb7 1 0.2500 0.1957 0.9084 1\n Rh Rh8 1 0.2500 0.8049 0.9190 1\n Rh Rh9 1 0.7500 0.1951 0.0810 1\n Rh Rh10 1 0.7500 0.6951 0.4190 1\n Rh Rh11 1 0.2500 0.3049 0.5810 1\n", + "output": "data_image0\n_chemical_formula_structural Ho4Sb4Rh4Ga\n_chemical_formula_sum \"Ho4 Sb4 Rh4 Ga1\"\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.2500 0.5097 0.2025 1.0000\n Ho Ho2 1.0000 0.7500 0.4903 0.7975 1.0000\n Ho Ho3 1.0000 0.7500 0.9903 0.7025 1.0000\n Ho Ho4 1.0000 0.2500 0.0097 0.2975 1.0000\n Sb Sb1 1.0000 0.2500 0.6957 0.5916 1.0000\n Sb Sb2 1.0000 0.7500 0.3043 0.4084 1.0000\n Sb Sb3 1.0000 0.7500 0.8043 0.0916 1.0000\n Sb Sb4 1.0000 0.2500 0.1957 0.9084 1.0000\n Rh Rh1 1.0000 0.2500 0.8049 0.9190 1.0000\n Rh Rh2 1.0000 0.7500 0.1951 0.0810 1.0000\n Rh Rh3 1.0000 0.7500 0.6951 0.4190 1.0000\n Rh Rh4 1.0000 0.2500 0.3049 0.5810 1.0000\n Ga Ga1 1.0000 0.2500 0.0638 0.4752 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 14 and 9 that are 1.6800 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_GdHfF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdHfF7\n_chemical_formula_sum 'Gd2 Hf2 F14'\n_cell_volume 280.0632\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6994 0.6577 0.6875 1\n Gd Gd1 1 0.1994 0.3423 0.3125 1\n Hf Hf2 1 0.7089 0.8107 0.2248 1\n Hf Hf3 1 0.2089 0.1893 0.7752 1\n F F4 1 0.8867 0.4500 0.4743 1\n F F5 1 0.3867 0.5500 0.5257 1\n F F6 1 0.4285 0.9346 0.7718 1\n F F7 1 0.9285 0.0654 0.2282 1\n F F8 1 0.9528 0.9624 0.7609 1\n F F9 1 0.4528 0.0376 0.2391 1\n F F10 1 0.9960 0.4513 0.7882 1\n F F11 1 0.4960 0.5487 0.2118 1\n F F12 1 0.7003 0.7576 0.9791 1\n F F13 1 0.2003 0.2424 0.0209 1\n F F14 1 0.7094 0.8644 0.4718 1\n F F15 1 0.2094 0.1356 0.5282 1\n F F16 1 0.4944 0.3812 0.7855 1\n F F17 1 0.9944 0.6188 0.2145 1\n", + "output": "data_image0\n_chemical_formula_structural Gd2Hf2F14Y\n_chemical_formula_sum \"Gd2 Hf2 F14 Y1\"\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6994 0.6577 0.6875 1.0000\n Gd Gd2 1.0000 0.1994 0.3423 0.3125 1.0000\n Hf Hf1 1.0000 0.7089 0.8107 0.2248 1.0000\n Hf Hf2 1.0000 0.2089 0.1893 0.7752 1.0000\n F F1 1.0000 0.8867 0.4500 0.4743 1.0000\n F F2 1.0000 0.3867 0.5500 0.5257 1.0000\n F F3 1.0000 0.4285 0.9346 0.7718 1.0000\n F F4 1.0000 0.9285 0.0654 0.2282 1.0000\n F F5 1.0000 0.9528 0.9624 0.7609 1.0000\n F F6 1.0000 0.4528 0.0376 0.2391 1.0000\n F F7 1.0000 0.9960 0.4513 0.7882 1.0000\n F F8 1.0000 0.4960 0.5487 0.2118 1.0000\n F F9 1.0000 0.7003 0.7576 0.9791 1.0000\n F F10 1.0000 0.2003 0.2424 0.0209 1.0000\n F F11 1.0000 0.7094 0.8644 0.4718 1.0000\n F F12 1.0000 0.2094 0.1356 0.5282 1.0000\n F F13 1.0000 0.4944 0.3812 0.7855 1.0000\n F F14 1.0000 0.9944 0.6188 0.2145 1.0000\n Y Y1 1.0000 0.6265 0.5972 0.3966 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 45 and 15 that are 0.6000 Å from 45 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd2P3H5WO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2P3H5WO9\n_chemical_formula_sum 'Nd8 P12 H20 W4 O36'\n_cell_volume 1060.5006\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.9604 0.6880 0.2514 1\n Nd Nd1 1 0.0396 0.3120 0.7486 1\n Nd Nd2 1 0.4604 0.3120 0.2486 1\n Nd Nd3 1 0.5396 0.6880 0.7514 1\n Nd Nd4 1 0.7999 0.9217 0.4586 1\n Nd Nd5 1 0.2001 0.0783 0.5414 1\n Nd Nd6 1 0.2999 0.0783 0.0414 1\n Nd Nd7 1 0.7001 0.9217 0.9586 1\n P P8 1 0.4134 0.9671 0.3328 1\n P P9 1 0.5866 0.0329 0.6672 1\n P P10 1 0.9134 0.0329 0.1672 1\n P P11 1 0.0866 0.9671 0.8328 1\n P P12 1 0.3018 0.7311 0.0790 1\n P P13 1 0.6982 0.2689 0.9210 1\n P P14 1 0.8018 0.2689 0.4210 1\n P P15 1 0.1982 0.7311 0.5790 1\n P P16 1 0.7508 0.5615 0.0610 1\n P P17 1 0.2492 0.4385 0.9390 1\n P P18 1 0.2508 0.4385 0.4390 1\n P P19 1 0.7492 0.5615 0.5610 1\n H H20 1 0.4823 0.7386 0.2825 1\n H H21 1 0.5177 0.2614 0.7175 1\n H H22 1 0.9823 0.2614 0.2175 1\n H H23 1 0.0177 0.7386 0.7825 1\n H H24 1 0.5223 0.4899 0.2864 1\n H H25 1 0.4777 0.5101 0.7136 1\n H H26 1 0.0223 0.5101 0.2136 1\n H H27 1 0.9777 0.4899 0.7864 1\n H H28 1 0.3169 0.8494 0.3427 1\n H H29 1 0.6831 0.1507 0.6573 1\n H H30 1 0.8169 0.1507 0.1573 1\n H H31 1 0.1831 0.8494 0.8427 1\n H H32 1 0.2288 0.7406 0.9840 1\n H H33 1 0.7712 0.2594 0.0160 1\n H H34 1 0.7288 0.2594 0.5160 1\n H H35 1 0.2712 0.7406 0.4840 1\n H H36 1 0.8943 0.4970 0.0574 1\n H H37 1 0.1057 0.5030 0.9426 1\n H H38 1 0.3943 0.5030 0.4426 1\n H H39 1 0.6057 0.4970 0.5574 1\n W W40 1 0.6252 0.5975 0.3392 1\n W W41 1 0.3748 0.4025 0.6608 1\n W W42 1 0.1252 0.4025 0.1608 1\n W W43 1 0.8748 0.5975 0.8392 1\n O O44 1 0.8326 0.4394 0.3583 1\n O O45 1 0.1674 0.5606 0.6417 1\n O O46 1 0.3326 0.5606 0.1417 1\n O O47 1 0.6674 0.4394 0.8583 1\n O O48 1 0.5644 0.9050 0.3907 1\n O O49 1 0.4356 0.0950 0.6093 1\n O O50 1 0.0644 0.0950 0.1093 1\n O O51 1 0.9356 0.9050 0.8907 1\n O O52 1 0.1901 0.7971 0.1361 1\n O O53 1 0.8099 0.2029 0.8639 1\n O O54 1 0.6901 0.2029 0.3639 1\n O O55 1 0.3099 0.7971 0.6361 1\n O O56 1 0.4394 0.8404 0.0405 1\n O O57 1 0.5606 0.1596 0.9595 1\n O O58 1 0.9394 0.1596 0.4595 1\n O O59 1 0.0606 0.8404 0.5405 1\n O O60 1 0.7736 0.6712 0.1141 1\n O O61 1 0.2264 0.3288 0.8859 1\n O O62 1 0.2736 0.3288 0.3859 1\n O O63 1 0.7264 0.6712 0.6141 1\n O O64 1 0.7935 0.6659 0.4385 1\n O O65 1 0.2065 0.3341 0.5615 1\n O O66 1 0.2935 0.3341 0.0615 1\n O O67 1 0.7065 0.6659 0.9385 1\n O O68 1 0.8345 0.9370 0.1155 1\n O O69 1 0.1655 0.0630 0.8845 1\n O O70 1 0.3345 0.0630 0.3845 1\n O O71 1 0.6655 0.9370 0.6155 1\n O O72 1 0.9312 0.9288 0.2915 1\n O O73 1 0.0688 0.0712 0.7085 1\n O O74 1 0.4312 0.0712 0.2085 1\n O O75 1 0.5688 0.9288 0.7915 1\n O O76 1 0.6435 0.4307 0.1179 1\n O O77 1 0.3565 0.5693 0.8821 1\n O O78 1 0.1435 0.5693 0.3821 1\n O O79 1 0.8565 0.4307 0.6179 1\n", + "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O36Ac\n_chemical_formula_sum \"Nd8 P12 H20 W4 O36 Ac1\"\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.9604 0.6880 0.2514 1.0000\n Nd Nd2 1.0000 0.0396 0.3120 0.7486 1.0000\n Nd Nd3 1.0000 0.4604 0.3120 0.2486 1.0000\n Nd Nd4 1.0000 0.5396 0.6880 0.7514 1.0000\n Nd Nd5 1.0000 0.7999 0.9217 0.4586 1.0000\n Nd Nd6 1.0000 0.2001 0.0783 0.5414 1.0000\n Nd Nd7 1.0000 0.2999 0.0783 0.0414 1.0000\n Nd Nd8 1.0000 0.7001 0.9217 0.9586 1.0000\n P P1 1.0000 0.4134 0.9671 0.3328 1.0000\n P P2 1.0000 0.5866 0.0329 0.6672 1.0000\n P P3 1.0000 0.9134 0.0329 0.1672 1.0000\n P P4 1.0000 0.0866 0.9671 0.8328 1.0000\n P P5 1.0000 0.3018 0.7311 0.0790 1.0000\n P P6 1.0000 0.6982 0.2689 0.9210 1.0000\n P P7 1.0000 0.8018 0.2689 0.4210 1.0000\n P P8 1.0000 0.1982 0.7311 0.5790 1.0000\n P P9 1.0000 0.7508 0.5615 0.0610 1.0000\n P P10 1.0000 0.2492 0.4385 0.9390 1.0000\n P P11 1.0000 0.2508 0.4385 0.4390 1.0000\n P P12 1.0000 0.7492 0.5615 0.5610 1.0000\n H H1 1.0000 0.4823 0.7386 0.2825 1.0000\n H H2 1.0000 0.5177 0.2614 0.7175 1.0000\n H H3 1.0000 0.9823 0.2614 0.2175 1.0000\n H H4 1.0000 0.0177 0.7386 0.7825 1.0000\n H H5 1.0000 0.5223 0.4899 0.2864 1.0000\n H H6 1.0000 0.4777 0.5101 0.7136 1.0000\n H H7 1.0000 0.0223 0.5101 0.2136 1.0000\n H H8 1.0000 0.9777 0.4899 0.7864 1.0000\n H H9 1.0000 0.3169 0.8494 0.3427 1.0000\n H H10 1.0000 0.6831 0.1506 0.6573 1.0000\n H H11 1.0000 0.8169 0.1507 0.1573 1.0000\n H H12 1.0000 0.1831 0.8494 0.8427 1.0000\n H H13 1.0000 0.2288 0.7406 0.9840 1.0000\n H H14 1.0000 0.7712 0.2594 0.0160 1.0000\n H H15 1.0000 0.7288 0.2594 0.5160 1.0000\n H H16 1.0000 0.2712 0.7406 0.4840 1.0000\n H H17 1.0000 0.8943 0.4970 0.0574 1.0000\n H H18 1.0000 0.1057 0.5030 0.9426 1.0000\n H H19 1.0000 0.3943 0.5030 0.4426 1.0000\n H H20 1.0000 0.6057 0.4970 0.5574 1.0000\n W W1 1.0000 0.6252 0.5975 0.3392 1.0000\n W W2 1.0000 0.3748 0.4025 0.6608 1.0000\n W W3 1.0000 0.1252 0.4025 0.1608 1.0000\n W W4 1.0000 0.8748 0.5975 0.8392 1.0000\n O O1 1.0000 0.8326 0.4394 0.3583 1.0000\n O O2 1.0000 0.1674 0.5606 0.6417 1.0000\n O O3 1.0000 0.3326 0.5606 0.1417 1.0000\n O O4 1.0000 0.6674 0.4394 0.8583 1.0000\n O O5 1.0000 0.5644 0.9050 0.3907 1.0000\n O O6 1.0000 0.4356 0.0950 0.6093 1.0000\n O O7 1.0000 0.0644 0.0950 0.1093 1.0000\n O O8 1.0000 0.9356 0.9050 0.8907 1.0000\n O O9 1.0000 0.1901 0.7971 0.1361 1.0000\n O O10 1.0000 0.8099 0.2029 0.8639 1.0000\n O O11 1.0000 0.6901 0.2029 0.3639 1.0000\n O O12 1.0000 0.3099 0.7971 0.6361 1.0000\n O O13 1.0000 0.4394 0.8404 0.0405 1.0000\n O O14 1.0000 0.5606 0.1596 0.9595 1.0000\n O O15 1.0000 0.9394 0.1596 0.4595 1.0000\n O O16 1.0000 0.0606 0.8404 0.5405 1.0000\n O O17 1.0000 0.7736 0.6712 0.1141 1.0000\n O O18 1.0000 0.2264 0.3288 0.8859 1.0000\n O O19 1.0000 0.2736 0.3288 0.3859 1.0000\n O O20 1.0000 0.7264 0.6712 0.6141 1.0000\n O O21 1.0000 0.7935 0.6659 0.4385 1.0000\n O O22 1.0000 0.2065 0.3341 0.5615 1.0000\n O O23 1.0000 0.2935 0.3341 0.0615 1.0000\n O O24 1.0000 0.7065 0.6659 0.9385 1.0000\n O O25 1.0000 0.8345 0.9370 0.1155 1.0000\n O O26 1.0000 0.1655 0.0630 0.8845 1.0000\n O O27 1.0000 0.3345 0.0630 0.3845 1.0000\n O O28 1.0000 0.6655 0.9370 0.6155 1.0000\n O O29 1.0000 0.9312 0.9288 0.2915 1.0000\n O O30 1.0000 0.0688 0.0712 0.7085 1.0000\n O O31 1.0000 0.4312 0.0712 0.2085 1.0000\n O O32 1.0000 0.5688 0.9288 0.7915 1.0000\n O O33 1.0000 0.6435 0.4307 0.1179 1.0000\n O O34 1.0000 0.3565 0.5693 0.8821 1.0000\n O O35 1.0000 0.1435 0.5693 0.3821 1.0000\n O O36 1.0000 0.8565 0.4307 0.6179 1.0000\n Ac Ac1 1.0000 0.1794 0.6272 0.6172 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 19 and 9 that are 2.1000 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_HI(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HI(ClO)4\n_chemical_formula_sum 'H2 I2 Cl8 O8'\n_cell_volume 517.1696\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0000 0.5000 0.5000 1\n H H1 1 0.5000 0.5000 0.0000 1\n I I2 1 0.0000 0.0000 0.0000 1\n I I3 1 0.5000 0.0000 0.5000 1\n Cl Cl4 1 0.9736 0.2718 0.0592 1\n Cl Cl5 1 0.0264 0.7282 0.9408 1\n Cl Cl6 1 0.4736 0.7282 0.4408 1\n Cl Cl7 1 0.5264 0.2718 0.5592 1\n Cl Cl8 1 0.1662 0.0767 0.3565 1\n Cl Cl9 1 0.8338 0.9233 0.6435 1\n Cl Cl10 1 0.6662 0.9233 0.1435 1\n Cl Cl11 1 0.3338 0.0767 0.8565 1\n O O12 1 0.9408 0.4866 0.3890 1\n O O13 1 0.0592 0.5134 0.6110 1\n O O14 1 0.4408 0.5134 0.1110 1\n O O15 1 0.5592 0.4866 0.8890 1\n O O16 1 0.0660 0.5710 0.3108 1\n O O17 1 0.9340 0.4290 0.6892 1\n O O18 1 0.5660 0.4290 0.1892 1\n O O19 1 0.4340 0.5710 0.8108 1\n", + "output": "data_image0\n_chemical_formula_structural H2I2Cl8O8Mo\n_chemical_formula_sum \"H2 I2 Cl8 O8 Mo1\"\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0000 0.5000 0.5000 1.0000\n H H2 1.0000 0.5000 0.5000 0.0000 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.9736 0.2718 0.0592 1.0000\n Cl Cl2 1.0000 0.0264 0.7282 0.9408 1.0000\n Cl Cl3 1.0000 0.4736 0.7282 0.4408 1.0000\n Cl Cl4 1.0000 0.5264 0.2718 0.5592 1.0000\n Cl Cl5 1.0000 0.1662 0.0767 0.3565 1.0000\n Cl Cl6 1.0000 0.8338 0.9233 0.6435 1.0000\n Cl Cl7 1.0000 0.6662 0.9233 0.1435 1.0000\n Cl Cl8 1.0000 0.3338 0.0767 0.8565 1.0000\n O O1 1.0000 0.9408 0.4866 0.3890 1.0000\n O O2 1.0000 0.0592 0.5134 0.6110 1.0000\n O O3 1.0000 0.4408 0.5134 0.1110 1.0000\n O O4 1.0000 0.5592 0.4866 0.8890 1.0000\n O O5 1.0000 0.0660 0.5710 0.3108 1.0000\n O O6 1.0000 0.9340 0.4290 0.6892 1.0000\n O O7 1.0000 0.5660 0.4290 0.1892 1.0000\n O O8 1.0000 0.4340 0.5710 0.8108 1.0000\n Mo Mo1 1.0000 0.6392 0.7518 0.7249 1.0000\n" + }, + { + "action_prompt": "Insert F between atoms at indices 46 and 36 that are 1.1000 Å from 46 in the cif file.", + "input": "# generated using pymatgen\ndata_H2C3NClOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2C3NClOF4\n_chemical_formula_sum 'H8 C12 N4 Cl4 O4 F16'\n_cell_volume 694.6682\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9784 0.8694 0.0246 1\n H H1 1 0.0216 0.1306 0.9754 1\n H H2 1 0.4784 0.6306 0.9754 1\n H H3 1 0.5216 0.3694 0.0246 1\n H H4 1 0.7966 0.7475 0.1032 1\n H H5 1 0.2034 0.2525 0.8968 1\n H H6 1 0.2966 0.7525 0.8968 1\n H H7 1 0.7034 0.2475 0.1032 1\n C C8 1 0.7227 0.9454 0.1115 1\n C C9 1 0.2773 0.0546 0.8885 1\n C C10 1 0.2227 0.5546 0.8885 1\n C C11 1 0.7773 0.4454 0.1115 1\n C C12 1 0.5897 0.8936 0.3160 1\n C C13 1 0.4103 0.1064 0.6840 1\n C C14 1 0.0897 0.6064 0.6840 1\n C C15 1 0.9103 0.3936 0.3160 1\n C C16 1 0.5115 0.9062 0.1925 1\n C C17 1 0.4885 0.0938 0.8075 1\n C C18 1 0.0115 0.5938 0.8075 1\n C C19 1 0.9885 0.4062 0.1925 1\n N N20 1 0.8409 0.8458 0.0793 1\n N N21 1 0.1591 0.1542 0.9207 1\n N N22 1 0.3409 0.6542 0.9207 1\n N N23 1 0.6591 0.3458 0.0793 1\n Cl Cl24 1 0.8535 0.6466 0.5914 1\n Cl Cl25 1 0.1465 0.3534 0.4086 1\n Cl Cl26 1 0.3535 0.8534 0.4086 1\n Cl Cl27 1 0.6465 0.1466 0.5914 1\n O O28 1 0.7313 0.5659 0.0836 1\n O O29 1 0.2687 0.4341 0.9164 1\n O O30 1 0.2313 0.9341 0.9164 1\n O O31 1 0.7687 0.0659 0.0836 1\n F F32 1 0.7588 0.7962 0.3337 1\n F F33 1 0.2412 0.2038 0.6663 1\n F F34 1 0.2588 0.7038 0.6663 1\n F F35 1 0.7412 0.2962 0.3337 1\n F F36 1 0.4168 0.7859 0.1774 1\n F F37 1 0.5832 0.2141 0.8226 1\n F F38 1 0.9168 0.7141 0.8226 1\n F F39 1 0.0832 0.2859 0.1774 1\n F F40 1 0.8066 0.5092 0.3336 1\n F F41 1 0.1934 0.4908 0.6664 1\n F F42 1 0.3066 0.9908 0.6664 1\n F F43 1 0.6934 0.0092 0.3336 1\n F F44 1 0.3375 0.0002 0.1722 1\n F F45 1 0.6625 0.9998 0.8278 1\n F F46 1 0.8375 0.4998 0.8278 1\n F F47 1 0.1625 0.5002 0.1722 1\n", + "output": "data_image0\n_chemical_formula_structural H8C12N4Cl4O4F17\n_chemical_formula_sum \"H8 C12 N4 Cl4 O4 F17\"\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9784 0.8694 0.0246 1.0000\n H H2 1.0000 0.0216 0.1306 0.9754 1.0000\n H H3 1.0000 0.4784 0.6306 0.9754 1.0000\n H H4 1.0000 0.5216 0.3694 0.0246 1.0000\n H H5 1.0000 0.7966 0.7475 0.1032 1.0000\n H H6 1.0000 0.2034 0.2525 0.8968 1.0000\n H H7 1.0000 0.2966 0.7525 0.8968 1.0000\n H H8 1.0000 0.7034 0.2475 0.1032 1.0000\n C C1 1.0000 0.7227 0.9454 0.1115 1.0000\n C C2 1.0000 0.2773 0.0546 0.8885 1.0000\n C C3 1.0000 0.2227 0.5546 0.8885 1.0000\n C C4 1.0000 0.7773 0.4454 0.1115 1.0000\n C C5 1.0000 0.5897 0.8936 0.3160 1.0000\n C C6 1.0000 0.4103 0.1064 0.6840 1.0000\n C C7 1.0000 0.0897 0.6064 0.6840 1.0000\n C C8 1.0000 0.9103 0.3936 0.3160 1.0000\n C C9 1.0000 0.5115 0.9062 0.1925 1.0000\n C C10 1.0000 0.4885 0.0938 0.8075 1.0000\n C C11 1.0000 0.0115 0.5938 0.8075 1.0000\n C C12 1.0000 0.9885 0.4062 0.1925 1.0000\n N N1 1.0000 0.8409 0.8458 0.0793 1.0000\n N N2 1.0000 0.1591 0.1542 0.9207 1.0000\n N N3 1.0000 0.3409 0.6542 0.9207 1.0000\n N N4 1.0000 0.6591 0.3458 0.0793 1.0000\n Cl Cl1 1.0000 0.8535 0.6466 0.5914 1.0000\n Cl Cl2 1.0000 0.1465 0.3534 0.4086 1.0000\n Cl Cl3 1.0000 0.3535 0.8534 0.4086 1.0000\n Cl Cl4 1.0000 0.6465 0.1466 0.5914 1.0000\n O O1 1.0000 0.7313 0.5659 0.0836 1.0000\n O O2 1.0000 0.2687 0.4341 0.9164 1.0000\n O O3 1.0000 0.2313 0.9341 0.9164 1.0000\n O O4 1.0000 0.7687 0.0659 0.0836 1.0000\n F F1 1.0000 0.7588 0.7962 0.3337 1.0000\n F F2 1.0000 0.2412 0.2038 0.6663 1.0000\n F F3 1.0000 0.2588 0.7038 0.6663 1.0000\n F F4 1.0000 0.7412 0.2962 0.3337 1.0000\n F F5 1.0000 0.4168 0.7859 0.1774 1.0000\n F F6 1.0000 0.5832 0.2141 0.8226 1.0000\n F F7 1.0000 0.9168 0.7141 0.8226 1.0000\n F F8 1.0000 0.0832 0.2859 0.1774 1.0000\n F F9 1.0000 0.8066 0.5092 0.3336 1.0000\n F F10 1.0000 0.1934 0.4908 0.6664 1.0000\n F F11 1.0000 0.3066 0.9908 0.6664 1.0000\n F F12 1.0000 0.6934 0.0092 0.3336 1.0000\n F F13 1.0000 0.3375 0.0002 0.1722 1.0000\n F F14 1.0000 0.6625 0.9998 0.8278 1.0000\n F F15 1.0000 0.8375 0.4998 0.8278 1.0000\n F F16 1.0000 0.1625 0.5002 0.1722 1.0000\n F F17 1.0000 0.7824 0.5373 0.7425 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 17 and 21 that are 3.6300 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_H6CN8O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6CN8O5\n_chemical_formula_sum 'H12 C2 N16 O10'\n_cell_volume 531.7422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.7500 0.2431 0.2295 1\n H H1 1 0.2500 0.7569 0.7705 1\n H H2 1 0.7500 0.2507 0.9784 1\n H H3 1 0.2500 0.7493 0.0216 1\n H H4 1 0.7500 0.5581 0.7101 1\n H H5 1 0.2500 0.4420 0.2899 1\n H H6 1 0.7500 0.4540 0.2334 1\n H H7 1 0.2500 0.5460 0.7666 1\n H H8 1 0.7500 0.3081 0.6310 1\n H H9 1 0.2500 0.6919 0.3690 1\n H H10 1 0.7500 0.1171 0.7893 1\n H H11 1 0.2500 0.8829 0.2107 1\n C C12 1 0.7500 0.4096 0.8506 1\n C C13 1 0.2500 0.5904 0.1494 1\n N N14 1 0.7500 0.2450 0.8726 1\n N N15 1 0.2500 0.7550 0.1274 1\n N N16 1 0.7500 0.7908 0.5591 1\n N N17 1 0.2500 0.2092 0.4409 1\n N N18 1 0.7500 0.9669 0.4037 1\n N N19 1 0.2500 0.0331 0.5963 1\n N N20 1 0.7500 0.7309 0.9698 1\n N N21 1 0.2500 0.2691 0.0302 1\n N N22 1 0.7500 0.9665 0.5427 1\n N N23 1 0.2500 0.0335 0.4573 1\n N N24 1 0.7500 0.5680 0.9769 1\n N N25 1 0.2500 0.4320 0.0231 1\n N N26 1 0.7500 0.4266 0.7222 1\n N N27 1 0.2500 0.5734 0.2778 1\n N N28 1 0.7500 0.8891 0.9835 1\n N N29 1 0.2500 0.1109 0.0165 1\n O O30 1 0.7500 0.8233 0.2934 1\n O O31 1 0.2500 0.1767 0.7066 1\n O O32 1 0.7500 0.1365 0.4041 1\n O O33 1 0.2500 0.8635 0.5959 1\n O O34 1 0.7500 0.3210 0.1684 1\n O O35 1 0.2500 0.6790 0.8316 1\n O O36 1 0.7500 0.6308 0.4631 1\n O O37 1 0.2500 0.3692 0.5369 1\n O O38 1 0.7500 0.8115 0.6910 1\n O O39 1 0.2500 0.1885 0.3090 1\n", + "output": "data_image0\n_chemical_formula_structural H12C2N16O10As\n_chemical_formula_sum \"H12 C2 N16 O10 As1\"\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.7500 0.2431 0.2295 1.0000\n H H2 1.0000 0.2500 0.7569 0.7705 1.0000\n H H3 1.0000 0.7500 0.2507 0.9784 1.0000\n H H4 1.0000 0.2500 0.7493 0.0216 1.0000\n H H5 1.0000 0.7500 0.5581 0.7101 1.0000\n H H6 1.0000 0.2500 0.4420 0.2899 1.0000\n H H7 1.0000 0.7500 0.4540 0.2334 1.0000\n H H8 1.0000 0.2500 0.5460 0.7666 1.0000\n H H9 1.0000 0.7500 0.3081 0.6310 1.0000\n H H10 1.0000 0.2500 0.6919 0.3690 1.0000\n H H11 1.0000 0.7500 0.1171 0.7893 1.0000\n H H12 1.0000 0.2500 0.8829 0.2107 1.0000\n C C1 1.0000 0.7500 0.4096 0.8506 1.0000\n C C2 1.0000 0.2500 0.5904 0.1494 1.0000\n N N1 1.0000 0.7500 0.2450 0.8726 1.0000\n N N2 1.0000 0.2500 0.7550 0.1274 1.0000\n N N3 1.0000 0.7500 0.7908 0.5591 1.0000\n N N4 1.0000 0.2500 0.2092 0.4409 1.0000\n N N5 1.0000 0.7500 0.9669 0.4037 1.0000\n N N6 1.0000 0.2500 0.0331 0.5963 1.0000\n N N7 1.0000 0.7500 0.7309 0.9698 1.0000\n N N8 1.0000 0.2500 0.2691 0.0302 1.0000\n N N9 1.0000 0.7500 0.9665 0.5427 1.0000\n N N10 1.0000 0.2500 0.0335 0.4573 1.0000\n N N11 1.0000 0.7500 0.5680 0.9769 1.0000\n N N12 1.0000 0.2500 0.4320 0.0231 1.0000\n N N13 1.0000 0.7500 0.4266 0.7222 1.0000\n N N14 1.0000 0.2500 0.5734 0.2778 1.0000\n N N15 1.0000 0.7500 0.8891 0.9835 1.0000\n N N16 1.0000 0.2500 0.1109 0.0165 1.0000\n O O1 1.0000 0.7500 0.8233 0.2934 1.0000\n O O2 1.0000 0.2500 0.1767 0.7066 1.0000\n O O3 1.0000 0.7500 0.1365 0.4041 1.0000\n O O4 1.0000 0.2500 0.8635 0.5959 1.0000\n O O5 1.0000 0.7500 0.3210 0.1684 1.0000\n O O6 1.0000 0.2500 0.6790 0.8316 1.0000\n O O7 1.0000 0.7500 0.6308 0.4631 1.0000\n O O8 1.0000 0.2500 0.3692 0.5369 1.0000\n O O9 1.0000 0.7500 0.8115 0.6910 1.0000\n O O10 1.0000 0.2500 0.1885 0.3090 1.0000\n As As1 1.0000 0.2500 0.2601 0.0916 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 12 and 1 that are 2.8300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_GaGe(MoS2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGe(MoS2)4\n_chemical_formula_sum 'Ga1 Ge1 Mo4 S8'\n_cell_volume 299.2134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ge Ge1 1 0.2500 0.2500 0.2500 1\n Mo Mo2 1 0.4066 0.4066 0.4066 1\n Mo Mo3 1 0.4066 0.4066 0.7803 1\n Mo Mo4 1 0.4066 0.7803 0.4066 1\n Mo Mo5 1 0.7803 0.4066 0.4066 1\n S S6 1 0.1271 0.1271 0.1271 1\n S S7 1 0.1271 0.1271 0.6186 1\n S S8 1 0.1271 0.6186 0.1271 1\n S S9 1 0.6186 0.1271 0.1271 1\n S S10 1 0.6243 0.6243 0.6243 1\n S S11 1 0.6243 0.6243 0.1272 1\n S S12 1 0.6243 0.1272 0.6243 1\n S S13 1 0.1272 0.6243 0.6243 1\n", + "output": "data_image0\n_chemical_formula_structural GaGeMo4S8Cu\n_chemical_formula_sum \"Ga1 Ge1 Mo4 S8 Cu1\"\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mo Mo1 1.0000 0.4066 0.4066 0.4066 1.0000\n Mo Mo2 1.0000 0.4066 0.4066 0.7803 1.0000\n Mo Mo3 1.0000 0.4066 0.7803 0.4066 1.0000\n Mo Mo4 1.0000 0.7803 0.4066 0.4066 1.0000\n S S1 1.0000 0.1271 0.1271 0.1271 1.0000\n S S2 1.0000 0.1271 0.1271 0.6186 1.0000\n S S3 1.0000 0.1271 0.6186 0.1271 1.0000\n S S4 1.0000 0.6186 0.1271 0.1271 1.0000\n S S5 1.0000 0.6243 0.6243 0.6243 1.0000\n S S6 1.0000 0.6243 0.6243 0.1272 1.0000\n S S7 1.0000 0.6243 0.1272 0.6243 1.0000\n S S8 1.0000 0.1272 0.6243 0.6243 1.0000\n Cu Cu1 1.0000 0.3837 0.2061 0.3837 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 17 and 5 that are 0.9200 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_EuCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuCoO3\n_chemical_formula_sum 'Eu4 Co4 O12'\n_cell_volume 211.8165\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0030 0.4669 0.2500 1\n Eu Eu1 1 0.9970 0.5331 0.7500 1\n Eu Eu2 1 0.5030 0.0331 0.7500 1\n Eu Eu3 1 0.4970 0.9669 0.2500 1\n Co Co4 1 0.0000 0.0000 -0.0000 1\n Co Co5 1 0.5000 0.5000 -0.0000 1\n Co Co6 1 0.0000 0.0000 0.5000 1\n Co Co7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.2968 0.2033 0.0313 1\n O O9 1 0.7032 0.7967 0.9687 1\n O O10 1 0.7968 0.2967 0.9687 1\n O O11 1 0.7032 0.7967 0.5313 1\n O O12 1 0.2032 0.7033 0.0313 1\n O O13 1 0.2968 0.2033 0.4687 1\n O O14 1 0.2032 0.7033 0.4687 1\n O O15 1 0.7968 0.2967 0.5313 1\n O O16 1 0.5622 0.5082 0.2500 1\n O O17 1 0.4378 0.4918 0.7500 1\n O O18 1 0.0622 0.9918 0.7500 1\n O O19 1 0.9378 0.0082 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Co4O12Hg\n_chemical_formula_sum \"Eu4 Co4 O12 Hg1\"\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0030 0.4669 0.2500 1.0000\n Eu Eu2 1.0000 0.9970 0.5331 0.7500 1.0000\n Eu Eu3 1.0000 0.5030 0.0331 0.7500 1.0000\n Eu Eu4 1.0000 0.4970 0.9669 0.2500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2968 0.2033 0.0313 1.0000\n O O2 1.0000 0.7032 0.7967 0.9687 1.0000\n O O3 1.0000 0.7968 0.2967 0.9687 1.0000\n O O4 1.0000 0.7032 0.7967 0.5313 1.0000\n O O5 1.0000 0.2032 0.7033 0.0313 1.0000\n O O6 1.0000 0.2968 0.2033 0.4687 1.0000\n O O7 1.0000 0.2032 0.7033 0.4687 1.0000\n O O8 1.0000 0.7968 0.2967 0.5313 1.0000\n O O9 1.0000 0.5622 0.5082 0.2500 1.0000\n O O10 1.0000 0.4378 0.4918 0.7500 1.0000\n O O11 1.0000 0.0622 0.9918 0.7500 1.0000\n O O12 1.0000 0.9378 0.0082 0.2500 1.0000\n Hg Hg1 1.0000 0.4479 0.4931 0.6286 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 11 and 9 that are 1.5800 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_CsNbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNbCl6\n_chemical_formula_sum 'Cs2 Nb2 Cl12'\n_cell_volume 482.7361\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.8849 0.1151 0.7500 1\n Cs Cs1 1 0.1151 0.8849 0.2500 1\n Nb Nb2 1 0.5000 -0.0000 0.5000 1\n Nb Nb3 1 -0.0000 0.5000 -0.0000 1\n Cl Cl4 1 0.4634 0.6967 0.6050 1\n Cl Cl5 1 0.5366 0.3033 0.3950 1\n Cl Cl6 1 0.3033 0.5366 0.8950 1\n Cl Cl7 1 0.6967 0.4634 0.1050 1\n Cl Cl8 1 0.3700 0.2015 0.6600 1\n Cl Cl9 1 0.6300 0.7985 0.3400 1\n Cl Cl10 1 0.7985 0.6300 0.8400 1\n Cl Cl11 1 0.2015 0.3700 0.1600 1\n Cl Cl12 1 0.7962 0.8964 0.0396 1\n Cl Cl13 1 0.2038 0.1036 0.9604 1\n Cl Cl14 1 0.1036 0.2038 0.4604 1\n Cl Cl15 1 0.8964 0.7962 0.5396 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Nb2Cl12Sm\n_chemical_formula_sum \"Cs2 Nb2 Cl12 Sm1\"\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.8849 0.1151 0.7500 1.0000\n Cs Cs2 1.0000 0.1151 0.8849 0.2500 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.0000 1.0000\n Cl Cl1 1.0000 0.4634 0.6967 0.6050 1.0000\n Cl Cl2 1.0000 0.5366 0.3033 0.3950 1.0000\n Cl Cl3 1.0000 0.3033 0.5366 0.8950 1.0000\n Cl Cl4 1.0000 0.6967 0.4634 0.1050 1.0000\n Cl Cl5 1.0000 0.3700 0.2015 0.6600 1.0000\n Cl Cl6 1.0000 0.6300 0.7985 0.3400 1.0000\n Cl Cl7 1.0000 0.7985 0.6300 0.8400 1.0000\n Cl Cl8 1.0000 0.2015 0.3700 0.1600 1.0000\n Cl Cl9 1.0000 0.7962 0.8964 0.0396 1.0000\n Cl Cl10 1.0000 0.2038 0.1036 0.9604 1.0000\n Cl Cl11 1.0000 0.1036 0.2038 0.4604 1.0000\n Cl Cl12 1.0000 0.8964 0.7962 0.5396 1.0000\n Sm Sm1 1.0000 0.3120 0.4804 0.2064 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 2 and 13 that are 5.2600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_CsP7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsP7\n_chemical_formula_sum 'Cs4 P28'\n_cell_volume 867.1769\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2854 0.7472 0.7463 1\n Cs Cs1 1 0.7146 0.2528 0.2463 1\n Cs Cs2 1 0.7146 0.2472 0.7463 1\n Cs Cs3 1 0.2854 0.7528 0.2463 1\n P P4 1 0.6640 0.8688 0.6140 1\n P P5 1 0.3360 0.1312 0.1140 1\n P P6 1 0.3360 0.3688 0.6140 1\n P P7 1 0.6640 0.6312 0.1140 1\n P P8 1 0.8911 0.6811 0.8408 1\n P P9 1 0.1089 0.3189 0.3408 1\n P P10 1 0.1089 0.1811 0.8408 1\n P P11 1 0.8911 0.8189 0.3408 1\n P P12 1 0.9356 0.8389 0.9995 1\n P P13 1 0.0644 0.1611 0.4995 1\n P P14 1 0.0644 0.3389 0.9995 1\n P P15 1 0.9356 0.6611 0.4995 1\n P P16 1 0.5853 0.8175 -0.0009 1\n P P17 1 0.4147 0.1825 0.4991 1\n P P18 1 0.4147 0.3175 -0.0009 1\n P P19 1 0.5853 0.6825 0.4991 1\n P P20 1 0.7505 0.9713 0.9993 1\n P P21 1 0.2495 0.0287 0.4993 1\n P P22 1 0.2495 0.4713 0.9993 1\n P P23 1 0.7505 0.5287 0.4993 1\n P P24 1 0.8909 0.8184 0.6585 1\n P P25 1 0.1091 0.1816 0.1585 1\n P P26 1 0.1091 0.3184 0.6585 1\n P P27 1 0.8909 0.6816 0.1585 1\n P P28 1 0.6642 0.6306 0.8852 1\n P P29 1 0.3358 0.3694 0.3852 1\n P P30 1 0.3358 0.1306 0.8852 1\n P P31 1 0.6642 0.8694 0.3852 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4P28Mt\n_chemical_formula_sum \"Cs4 P28 Mt1\"\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2854 0.7472 0.7463 1.0000\n Cs Cs2 1.0000 0.7146 0.2528 0.2463 1.0000\n Cs Cs3 1.0000 0.7146 0.2472 0.7463 1.0000\n Cs Cs4 1.0000 0.2854 0.7528 0.2463 1.0000\n P P1 1.0000 0.6640 0.8688 0.6140 1.0000\n P P2 1.0000 0.3360 0.1312 0.1140 1.0000\n P P3 1.0000 0.3360 0.3688 0.6140 1.0000\n P P4 1.0000 0.6640 0.6312 0.1140 1.0000\n P P5 1.0000 0.8911 0.6811 0.8408 1.0000\n P P6 1.0000 0.1089 0.3189 0.3408 1.0000\n P P7 1.0000 0.1089 0.1811 0.8408 1.0000\n P P8 1.0000 0.8911 0.8189 0.3408 1.0000\n P P9 1.0000 0.9356 0.8389 0.9995 1.0000\n P P10 1.0000 0.0644 0.1611 0.4995 1.0000\n P P11 1.0000 0.0644 0.3389 0.9995 1.0000\n P P12 1.0000 0.9356 0.6611 0.4995 1.0000\n P P13 1.0000 0.5853 0.8175 0.9991 1.0000\n P P14 1.0000 0.4147 0.1825 0.4991 1.0000\n P P15 1.0000 0.4147 0.3175 0.9991 1.0000\n P P16 1.0000 0.5853 0.6825 0.4991 1.0000\n P P17 1.0000 0.7505 0.9713 0.9993 1.0000\n P P18 1.0000 0.2495 0.0287 0.4993 1.0000\n P P19 1.0000 0.2495 0.4713 0.9993 1.0000\n P P20 1.0000 0.7505 0.5287 0.4993 1.0000\n P P21 1.0000 0.8909 0.8184 0.6585 1.0000\n P P22 1.0000 0.1091 0.1816 0.1585 1.0000\n P P23 1.0000 0.1091 0.3184 0.6585 1.0000\n P P24 1.0000 0.8909 0.6816 0.1585 1.0000\n P P25 1.0000 0.6642 0.6306 0.8852 1.0000\n P P26 1.0000 0.3358 0.3694 0.3852 1.0000\n P P27 1.0000 0.3358 0.1306 0.8852 1.0000\n P P28 1.0000 0.6642 0.8694 0.3852 1.0000\n Mt Mt1 1.0000 0.1913 0.1779 0.5476 1.0000\n" + }, + { + "action_prompt": "Insert Sr between atoms at indices 13 and 12 that are 5.7300 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Ni3SnH12(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3SnH12(OF)6\n_chemical_formula_sum 'Ni3 Sn1 H12 O6 F6'\n_cell_volume 717.7239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.5000 1\n Ni Ni1 1 0.5000 0.5000 0.0000 1\n Ni Ni2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.0000 1\n H H4 1 0.7340 0.1764 0.9127 1\n H H5 1 0.2660 0.8236 0.0873 1\n H H6 1 0.8779 0.1628 0.5790 1\n H H7 1 0.1221 0.8372 0.4210 1\n H H8 1 0.5737 0.6754 0.7215 1\n H H9 1 0.4263 0.3246 0.2785 1\n H H10 1 0.9068 0.0518 0.6912 1\n H H11 1 0.0932 0.9482 0.3088 1\n H H12 1 0.6668 0.7993 0.8352 1\n H H13 1 0.3332 0.2007 0.1648 1\n H H14 1 0.8726 0.2084 0.8413 1\n H H15 1 0.1274 0.7916 0.1587 1\n O O16 1 0.8850 0.0458 0.5989 1\n O O17 1 0.1150 0.9542 0.4011 1\n O O18 1 0.5571 0.7148 0.7971 1\n O O19 1 0.4429 0.2852 0.2029 1\n O O20 1 0.8312 0.2901 0.8707 1\n O O21 1 0.1688 0.7099 0.1293 1\n F F22 1 0.9535 0.2477 0.0702 1\n F F23 1 0.0465 0.7523 0.9298 1\n F F24 1 0.9269 0.0678 0.8075 1\n F F25 1 0.0731 0.9322 0.1925 1\n F F26 1 0.7295 0.7274 0.0012 1\n F F27 1 0.2705 0.2726 0.9988 1\n", + "output": "data_image0\n_chemical_formula_structural Ni3SnH12O6F6Sr\n_chemical_formula_sum \"Ni3 Sn1 H12 O6 F6 Sr1\"\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.7340 0.1764 0.9127 1.0000\n H H2 1.0000 0.2660 0.8236 0.0873 1.0000\n H H3 1.0000 0.8779 0.1628 0.5790 1.0000\n H H4 1.0000 0.1221 0.8372 0.4210 1.0000\n H H5 1.0000 0.5737 0.6754 0.7215 1.0000\n H H6 1.0000 0.4263 0.3246 0.2785 1.0000\n H H7 1.0000 0.9068 0.0518 0.6912 1.0000\n H H8 1.0000 0.0932 0.9482 0.3088 1.0000\n H H9 1.0000 0.6668 0.7993 0.8352 1.0000\n H H10 1.0000 0.3332 0.2007 0.1648 1.0000\n H H11 1.0000 0.8726 0.2084 0.8413 1.0000\n H H12 1.0000 0.1274 0.7916 0.1587 1.0000\n O O1 1.0000 0.8850 0.0458 0.5989 1.0000\n O O2 1.0000 0.1150 0.9542 0.4011 1.0000\n O O3 1.0000 0.5571 0.7148 0.7971 1.0000\n O O4 1.0000 0.4429 0.2852 0.2029 1.0000\n O O5 1.0000 0.8312 0.2901 0.8707 1.0000\n O O6 1.0000 0.1688 0.7099 0.1293 1.0000\n F F1 1.0000 0.9535 0.2477 0.0702 1.0000\n F F2 1.0000 0.0465 0.7523 0.9298 1.0000\n F F3 1.0000 0.9269 0.0678 0.8075 1.0000\n F F4 1.0000 0.0731 0.9322 0.1925 1.0000\n F F5 1.0000 0.7295 0.7274 0.0012 1.0000\n F F6 1.0000 0.2705 0.2726 0.9988 1.0000\n Sr Sr1 1.0000 0.5593 0.6064 0.6191 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 32 and 15 that are 2.6200 Å from 32 in the cif file.", + "input": "# generated using pymatgen\ndata_DyCrC6(N3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrC6(N3O2)2\n_chemical_formula_sum 'Dy2 Cr2 C12 N12 O8'\n_cell_volume 701.0319\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.6645 0.3355 0.2500 1\n Dy Dy1 1 0.3355 0.6645 0.7500 1\n Cr Cr2 1 0.0000 0.0000 0.0000 1\n Cr Cr3 1 0.0000 0.0000 0.5000 1\n C C4 1 0.8631 0.1369 0.0747 1\n C C5 1 0.1369 0.8631 0.9253 1\n C C6 1 0.1369 0.8631 0.5747 1\n C C7 1 0.8631 0.1369 0.4253 1\n C C8 1 0.8597 0.7547 0.0938 1\n C C9 1 0.1403 0.2453 0.9062 1\n C C10 1 0.1403 0.2453 0.5938 1\n C C11 1 0.2453 0.1403 0.4062 1\n C C12 1 0.8597 0.7547 0.4062 1\n C C13 1 0.7547 0.8597 0.5938 1\n C C14 1 0.7547 0.8597 0.9062 1\n C C15 1 0.2453 0.1403 0.0938 1\n N N16 1 0.7863 0.6134 0.1448 1\n N N17 1 0.2137 0.3866 0.8552 1\n N N18 1 0.2137 0.3866 0.6448 1\n N N19 1 0.3866 0.2137 0.3552 1\n N N20 1 0.7863 0.6134 0.3552 1\n N N21 1 0.6134 0.7863 0.6448 1\n N N22 1 0.6134 0.7863 0.8552 1\n N N23 1 0.3866 0.2137 0.1448 1\n N N24 1 0.7914 0.2086 0.1244 1\n N N25 1 0.2086 0.7914 0.8756 1\n N N26 1 0.2086 0.7914 0.6244 1\n N N27 1 0.7914 0.2086 0.3756 1\n O O28 1 0.1637 0.5725 0.2500 1\n O O29 1 0.8363 0.4275 0.7500 1\n O O30 1 0.4275 0.8363 0.2500 1\n O O31 1 0.5725 0.1637 0.7500 1\n O O32 1 0.3227 0.6773 0.1750 1\n O O33 1 0.6773 0.3227 0.8250 1\n O O34 1 0.6773 0.3227 0.6750 1\n O O35 1 0.3227 0.6773 0.3250 1\n", + "output": "data_image0\n_chemical_formula_structural Dy2Cr2C12N12O8Kr\n_chemical_formula_sum \"Dy2 Cr2 C12 N12 O8 Kr1\"\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.6645 0.3355 0.2500 1.0000\n Dy Dy2 1.0000 0.3355 0.6645 0.7500 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.8631 0.1369 0.0747 1.0000\n C C2 1.0000 0.1369 0.8631 0.9253 1.0000\n C C3 1.0000 0.1369 0.8631 0.5747 1.0000\n C C4 1.0000 0.8631 0.1369 0.4253 1.0000\n C C5 1.0000 0.8597 0.7547 0.0938 1.0000\n C C6 1.0000 0.1403 0.2453 0.9062 1.0000\n C C7 1.0000 0.1403 0.2453 0.5938 1.0000\n C C8 1.0000 0.2453 0.1403 0.4062 1.0000\n C C9 1.0000 0.8597 0.7547 0.4062 1.0000\n C C10 1.0000 0.7547 0.8597 0.5938 1.0000\n C C11 1.0000 0.7547 0.8597 0.9062 1.0000\n C C12 1.0000 0.2453 0.1403 0.0938 1.0000\n N N1 1.0000 0.7863 0.6134 0.1448 1.0000\n N N2 1.0000 0.2137 0.3866 0.8552 1.0000\n N N3 1.0000 0.2137 0.3866 0.6448 1.0000\n N N4 1.0000 0.3866 0.2137 0.3552 1.0000\n N N5 1.0000 0.7863 0.6134 0.3552 1.0000\n N N6 1.0000 0.6134 0.7863 0.6448 1.0000\n N N7 1.0000 0.6134 0.7863 0.8552 1.0000\n N N8 1.0000 0.3866 0.2137 0.1448 1.0000\n N N9 1.0000 0.7914 0.2086 0.1244 1.0000\n N N10 1.0000 0.2086 0.7914 0.8756 1.0000\n N N11 1.0000 0.2086 0.7914 0.6244 1.0000\n N N12 1.0000 0.7914 0.2086 0.3756 1.0000\n O O1 1.0000 0.1637 0.5725 0.2500 1.0000\n O O2 1.0000 0.8363 0.4275 0.7500 1.0000\n O O3 1.0000 0.4275 0.8363 0.2500 1.0000\n O O4 1.0000 0.5725 0.1637 0.7500 1.0000\n O O5 1.0000 0.3227 0.6773 0.1750 1.0000\n O O6 1.0000 0.6773 0.3227 0.8250 1.0000\n O O7 1.0000 0.6773 0.3227 0.6750 1.0000\n O O8 1.0000 0.3227 0.6773 0.3250 1.0000\n Kr Kr1 1.0000 0.2725 0.3285 0.1223 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 6 and 15 that are 3.7800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Co2BO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2BO4\n_chemical_formula_sum 'Co8 B4 O16'\n_cell_volume 273.4814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2500 0.6189 0.5706 1\n Co Co1 1 0.7500 0.3811 0.4294 1\n Co Co2 1 0.7500 0.8811 0.0706 1\n Co Co3 1 0.2500 0.1189 0.9294 1\n Co Co4 1 0.2500 0.6031 0.2003 1\n Co Co5 1 0.7500 0.3969 0.7997 1\n Co Co6 1 0.7500 0.8969 0.7003 1\n Co Co7 1 0.2500 0.1031 0.2997 1\n B B8 1 0.2500 0.6630 0.8817 1\n B B9 1 0.7500 0.3370 0.1183 1\n B B10 1 0.7500 0.8370 0.3817 1\n B B11 1 0.2500 0.1630 0.6183 1\n O O12 1 0.2500 0.0167 0.1237 1\n O O13 1 0.7500 0.9833 0.8763 1\n O O14 1 0.7500 0.4833 0.6237 1\n O O15 1 0.2500 0.5167 0.3763 1\n O O16 1 0.2500 0.7462 0.7574 1\n O O17 1 0.7500 0.2538 0.2426 1\n O O18 1 0.7500 0.7538 0.2574 1\n O O19 1 0.2500 0.2462 0.7426 1\n O O20 1 0.2500 0.5137 0.8698 1\n O O21 1 0.7500 0.4863 0.1302 1\n O O22 1 0.7500 0.9863 0.3698 1\n O O23 1 0.2500 0.0137 0.6302 1\n O O24 1 0.2500 0.7271 0.0157 1\n O O25 1 0.7500 0.2729 0.9843 1\n O O26 1 0.7500 0.7729 0.5157 1\n O O27 1 0.2500 0.2271 0.4843 1\n", + "output": "data_image0\n_chemical_formula_structural Co8B4O16Ra\n_chemical_formula_sum \"Co8 B4 O16 Ra1\"\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.2500 0.6189 0.5706 1.0000\n Co Co2 1.0000 0.7500 0.3811 0.4294 1.0000\n Co Co3 1.0000 0.7500 0.8811 0.0706 1.0000\n Co Co4 1.0000 0.2500 0.1189 0.9294 1.0000\n Co Co5 1.0000 0.2500 0.6031 0.2003 1.0000\n Co Co6 1.0000 0.7500 0.3969 0.7997 1.0000\n Co Co7 1.0000 0.7500 0.8969 0.7003 1.0000\n Co Co8 1.0000 0.2500 0.1031 0.2997 1.0000\n B B1 1.0000 0.2500 0.6630 0.8817 1.0000\n B B2 1.0000 0.7500 0.3370 0.1183 1.0000\n B B3 1.0000 0.7500 0.8370 0.3817 1.0000\n B B4 1.0000 0.2500 0.1630 0.6183 1.0000\n O O1 1.0000 0.2500 0.0167 0.1237 1.0000\n O O2 1.0000 0.7500 0.9833 0.8763 1.0000\n O O3 1.0000 0.7500 0.4833 0.6237 1.0000\n O O4 1.0000 0.2500 0.5167 0.3763 1.0000\n O O5 1.0000 0.2500 0.7462 0.7574 1.0000\n O O6 1.0000 0.7500 0.2538 0.2426 1.0000\n O O7 1.0000 0.7500 0.7538 0.2574 1.0000\n O O8 1.0000 0.2500 0.2462 0.7426 1.0000\n O O9 1.0000 0.2500 0.5137 0.8698 1.0000\n O O10 1.0000 0.7500 0.4863 0.1302 1.0000\n O O11 1.0000 0.7500 0.9863 0.3698 1.0000\n O O12 1.0000 0.2500 0.0137 0.6302 1.0000\n O O13 1.0000 0.2500 0.7271 0.0157 1.0000\n O O14 1.0000 0.7500 0.2729 0.9843 1.0000\n O O15 1.0000 0.7500 0.7729 0.5157 1.0000\n O O16 1.0000 0.2500 0.2271 0.4843 1.0000\n Ra Ra1 1.0000 0.3641 0.6034 0.4502 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 7 and 13 that are 1.0100 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_BaSmCuBO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSmCuBO5\n_chemical_formula_sum 'Ba2 Sm2 Cu2 B2 O10'\n_cell_volume 231.8688\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0078 1\n Ba Ba1 1 0.5000 0.5000 0.0078 1\n Sm Sm2 1 0.0000 0.0000 0.5132 1\n Sm Sm3 1 0.5000 0.5000 0.5132 1\n Cu Cu4 1 0.5000 0.0000 0.7319 1\n Cu Cu5 1 0.0000 0.5000 0.7319 1\n B B6 1 0.5000 0.0000 0.2530 1\n B B7 1 0.0000 0.5000 0.2530 1\n O O8 1 0.1563 0.6563 0.3403 1\n O O9 1 0.8437 0.3437 0.3403 1\n O O10 1 0.3437 0.1563 0.3403 1\n O O11 1 0.6563 0.8437 0.3403 1\n O O12 1 0.5000 0.0000 0.0687 1\n O O13 1 0.0000 0.5000 0.0687 1\n O O14 1 0.2525 0.7525 0.7138 1\n O O15 1 0.7475 0.2475 0.7138 1\n O O16 1 0.2475 0.2525 0.7138 1\n O O17 1 0.7525 0.7475 0.7138 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Sm2Cu2B2O10K\n_chemical_formula_sum \"Ba2 Sm2 Cu2 B2 O10 K1\"\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0078 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.0078 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.5132 1.0000\n Sm Sm2 1.0000 0.5000 0.5000 0.5132 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.7319 1.0000\n Cu Cu2 1.0000 0.0000 0.5000 0.7319 1.0000\n B B1 1.0000 0.5000 0.0000 0.2530 1.0000\n B B2 1.0000 0.0000 0.5000 0.2530 1.0000\n O O1 1.0000 0.1563 0.6563 0.3403 1.0000\n O O2 1.0000 0.8437 0.3437 0.3403 1.0000\n O O3 1.0000 0.3437 0.1563 0.3403 1.0000\n O O4 1.0000 0.6563 0.8437 0.3403 1.0000\n O O5 1.0000 0.5000 0.0000 0.0687 1.0000\n O O6 1.0000 0.0000 0.5000 0.0687 1.0000\n O O7 1.0000 0.2525 0.7525 0.7138 1.0000\n O O8 1.0000 0.7475 0.2475 0.7138 1.0000\n O O9 1.0000 0.2475 0.2525 0.7138 1.0000\n O O10 1.0000 0.7525 0.7475 0.7138 1.0000\n K K1 1.0000 0.0000 0.5000 0.1204 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 23 and 9 that are 2.9900 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_CaNb(O6F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNb(O6F)2\n_chemical_formula_sum 'Ca2 Nb2 O24 F4'\n_cell_volume 309.9679\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.5221 0.5221 0.1882 1\n O O5 1 0.7677 0.1882 0.5221 1\n O O6 1 0.1882 0.7677 0.5221 1\n O O7 1 0.5221 0.1882 0.5221 1\n O O8 1 0.9823 0.2279 0.5618 1\n O O9 1 0.2279 0.2279 0.5618 1\n O O10 1 0.5221 0.5221 0.7677 1\n O O11 1 0.1882 0.5221 0.7677 1\n O O12 1 0.2279 0.5618 0.2279 1\n O O13 1 0.9823 0.5618 0.2279 1\n O O14 1 0.7677 0.5221 0.1882 1\n O O15 1 0.2279 0.9823 0.2279 1\n O O16 1 0.5618 0.9823 0.2279 1\n O O17 1 0.5221 0.7677 0.5221 1\n O O18 1 0.5618 0.2279 0.9823 1\n O O19 1 0.2279 0.2279 0.9823 1\n O O20 1 0.1882 0.5221 0.5221 1\n O O21 1 0.5221 0.1882 0.7677 1\n O O22 1 0.7677 0.5221 0.5221 1\n O O23 1 0.5221 0.7677 0.1882 1\n O O24 1 0.2279 0.5618 0.9823 1\n O O25 1 0.5618 0.2279 0.2279 1\n O O26 1 0.2279 0.9823 0.5618 1\n O O27 1 0.9823 0.2279 0.2279 1\n F F28 1 0.8750 0.8750 0.8750 1\n F F29 1 0.3750 0.8750 0.8750 1\n F F30 1 0.8750 0.3750 0.8750 1\n F F31 1 0.8750 0.8750 0.3750 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Nb2O24F4Ni\n_chemical_formula_sum \"Ca2 Nb2 O24 F4 Ni1\"\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.7500 0.7500 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5221 0.5221 0.1882 1.0000\n O O2 1.0000 0.7677 0.1882 0.5221 1.0000\n O O3 1.0000 0.1882 0.7677 0.5221 1.0000\n O O4 1.0000 0.5221 0.1882 0.5221 1.0000\n O O5 1.0000 0.9823 0.2279 0.5618 1.0000\n O O6 1.0000 0.2279 0.2279 0.5618 1.0000\n O O7 1.0000 0.5221 0.5221 0.7677 1.0000\n O O8 1.0000 0.1882 0.5221 0.7677 1.0000\n O O9 1.0000 0.2279 0.5618 0.2279 1.0000\n O O10 1.0000 0.9823 0.5618 0.2279 1.0000\n O O11 1.0000 0.7677 0.5221 0.1882 1.0000\n O O12 1.0000 0.2279 0.9823 0.2279 1.0000\n O O13 1.0000 0.5618 0.9823 0.2279 1.0000\n O O14 1.0000 0.5221 0.7677 0.5221 1.0000\n O O15 1.0000 0.5618 0.2279 0.9823 1.0000\n O O16 1.0000 0.2279 0.2279 0.9823 1.0000\n O O17 1.0000 0.1882 0.5221 0.5221 1.0000\n O O18 1.0000 0.5221 0.1882 0.7677 1.0000\n O O19 1.0000 0.7677 0.5221 0.5221 1.0000\n O O20 1.0000 0.5221 0.7677 0.1882 1.0000\n O O21 1.0000 0.2279 0.5618 0.9823 1.0000\n O O22 1.0000 0.5618 0.2279 0.2279 1.0000\n O O23 1.0000 0.2279 0.9823 0.5618 1.0000\n O O24 1.0000 0.9823 0.2279 0.2279 1.0000\n F F1 1.0000 0.8750 0.8750 0.8750 1.0000\n F F2 1.0000 0.3750 0.8750 0.8750 1.0000\n F F3 1.0000 0.8750 0.3750 0.8750 1.0000\n F F4 1.0000 0.8750 0.8750 0.3750 1.0000\n Ni Ni1 1.0000 0.3305 0.4161 0.4315 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 8 and 11 that are 7.2600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CaC12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaC12\n_chemical_formula_sum 'Ca1 C12'\n_cell_volume 718.5992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n C C1 1 0.6187 0.4999 0.5000 1\n C C2 1 0.3813 0.5001 0.5000 1\n C C3 1 0.5271 0.8135 0.0000 1\n C C4 1 0.8812 0.4999 0.5000 1\n C C5 1 0.4729 0.1865 0.0000 1\n C C6 1 0.1188 0.5001 0.5000 1\n C C7 1 0.0000 0.5000 0.6662 1\n C C8 1 0.2863 0.8135 0.0000 1\n C C9 1 0.0000 0.5000 0.3338 1\n C C10 1 0.7137 0.1865 0.0000 1\n C C11 1 0.5000 0.5000 0.3338 1\n C C12 1 0.5000 0.5000 0.6662 1\n", + "output": "data_image0\n_chemical_formula_structural CaC12Si\n_chemical_formula_sum \"Ca1 C12 Si1\"\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.6187 0.4999 0.5000 1.0000\n C C2 1.0000 0.3813 0.5001 0.5000 1.0000\n C C3 1.0000 0.5271 0.8135 0.0000 1.0000\n C C4 1.0000 0.8812 0.4999 0.5000 1.0000\n C C5 1.0000 0.4729 0.1865 0.0000 1.0000\n C C6 1.0000 0.1188 0.5001 0.5000 1.0000\n C C7 1.0000 0.0000 0.5000 0.6662 1.0000\n C C8 1.0000 0.2863 0.8135 0.0000 1.0000\n C C9 1.0000 0.0000 0.5000 0.3338 1.0000\n C C10 1.0000 0.7137 0.1865 0.0000 1.0000\n C C11 1.0000 0.5000 0.5000 0.3338 1.0000\n C C12 1.0000 0.5000 0.5000 0.6662 1.0000\n Si Si1 1.0000 0.4549 0.5661 0.2634 1.0000\n" + }, + { + "action_prompt": "Insert Tl between atoms at indices 40 and 63 that are 18.6100 Å from 40 in the cif file.", + "input": "# generated using pymatgen\ndata_BaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO3\n_chemical_formula_sum 'Ba14 Pt14 O42'\n_cell_volume 1042.8134\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.8939 1\n Ba Ba1 1 0.0000 0.0000 0.1061 1\n Ba Ba2 1 0.0000 0.0000 0.3939 1\n Ba Ba3 1 0.0000 0.0000 0.6061 1\n Ba Ba4 1 0.6667 0.3333 0.8181 1\n Ba Ba5 1 0.3333 0.6667 0.1819 1\n Ba Ba6 1 0.3333 0.6667 0.3181 1\n Ba Ba7 1 0.6667 0.3333 0.6819 1\n Ba Ba8 1 0.6667 0.3333 0.2500 1\n Ba Ba9 1 0.3333 0.6667 0.7500 1\n Ba Ba10 1 0.6667 0.3333 0.9583 1\n Ba Ba11 1 0.3333 0.6667 0.0417 1\n Ba Ba12 1 0.3333 0.6667 0.4583 1\n Ba Ba13 1 0.6667 0.3333 0.5417 1\n Pt Pt14 1 0.0000 0.0000 0.7901 1\n Pt Pt15 1 0.0000 0.0000 0.2099 1\n Pt Pt16 1 0.0000 0.0000 0.2901 1\n Pt Pt17 1 0.0000 0.0000 0.7099 1\n Pt Pt18 1 0.0000 0.0000 0.0000 1\n Pt Pt19 1 0.0000 0.0000 0.5000 1\n Pt Pt20 1 0.6667 0.3333 0.4362 1\n Pt Pt21 1 0.3333 0.6667 0.5638 1\n Pt Pt22 1 0.3333 0.6667 0.9362 1\n Pt Pt23 1 0.6667 0.3333 0.0638 1\n Pt Pt24 1 0.6667 0.3333 0.3564 1\n Pt Pt25 1 0.3333 0.6667 0.6436 1\n Pt Pt26 1 0.3333 0.6667 0.8564 1\n Pt Pt27 1 0.6667 0.3333 0.1436 1\n O O28 1 0.8206 0.1794 0.3171 1\n O O29 1 0.1794 0.8206 0.6829 1\n O O30 1 0.3587 0.1794 0.3171 1\n O O31 1 0.1794 0.8206 0.8171 1\n O O32 1 0.6413 0.8206 0.6829 1\n O O33 1 0.8206 0.1794 0.1829 1\n O O34 1 0.8206 0.6413 0.3171 1\n O O35 1 0.6413 0.8206 0.8171 1\n O O36 1 0.1794 0.3587 0.6829 1\n O O37 1 0.3587 0.1794 0.1829 1\n O O38 1 0.1794 0.3587 0.8171 1\n O O39 1 0.8206 0.6413 0.1829 1\n O O40 1 0.8521 0.1479 0.7500 1\n O O41 1 0.1479 0.8521 0.2500 1\n O O42 1 0.2959 0.1479 0.7500 1\n O O43 1 0.7041 0.8521 0.2500 1\n O O44 1 0.8521 0.7041 0.7500 1\n O O45 1 0.1479 0.2959 0.2500 1\n O O46 1 0.4831 0.5169 0.8956 1\n O O47 1 0.5169 0.4831 0.1044 1\n O O48 1 0.0337 0.5169 0.8956 1\n O O49 1 0.5169 0.4831 0.3956 1\n O O50 1 0.9663 0.4831 0.1044 1\n O O51 1 0.4831 0.5169 0.6044 1\n O O52 1 0.4831 0.9663 0.8956 1\n O O53 1 0.9663 0.4831 0.3956 1\n O O54 1 0.5169 0.0337 0.1044 1\n O O55 1 0.0337 0.5169 0.6044 1\n O O56 1 0.5169 0.0337 0.3956 1\n O O57 1 0.4831 0.9663 0.6044 1\n O O58 1 0.8490 0.1510 0.4605 1\n O O59 1 0.1510 0.8490 0.5395 1\n O O60 1 0.3020 0.1510 0.4605 1\n O O61 1 0.1510 0.8490 0.9605 1\n O O62 1 0.6980 0.8490 0.5395 1\n O O63 1 0.8490 0.1510 0.0395 1\n O O64 1 0.8490 0.6980 0.4605 1\n O O65 1 0.6980 0.8490 0.9605 1\n O O66 1 0.1510 0.3020 0.5395 1\n O O67 1 0.3020 0.1510 0.0395 1\n O O68 1 0.1510 0.3020 0.9605 1\n O O69 1 0.8490 0.6980 0.0395 1\n", + "output": "data_image0\n_chemical_formula_structural Ba14Pt14O42Tl\n_chemical_formula_sum \"Ba14 Pt14 O42 Tl1\"\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.8939 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.1061 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.3939 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.6061 1.0000\n Ba Ba5 1.0000 0.6667 0.3333 0.8181 1.0000\n Ba Ba6 1.0000 0.3333 0.6667 0.1819 1.0000\n Ba Ba7 1.0000 0.3333 0.6667 0.3181 1.0000\n Ba Ba8 1.0000 0.6667 0.3333 0.6819 1.0000\n Ba Ba9 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba10 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba11 1.0000 0.6667 0.3333 0.9583 1.0000\n Ba Ba12 1.0000 0.3333 0.6667 0.0417 1.0000\n Ba Ba13 1.0000 0.3333 0.6667 0.4583 1.0000\n Ba Ba14 1.0000 0.6667 0.3333 0.5417 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.7901 1.0000\n Pt Pt2 1.0000 0.0000 0.0000 0.2099 1.0000\n Pt Pt3 1.0000 0.0000 0.0000 0.2901 1.0000\n Pt Pt4 1.0000 0.0000 0.0000 0.7099 1.0000\n Pt Pt5 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt6 1.0000 0.0000 0.0000 0.5000 1.0000\n Pt Pt7 1.0000 0.6667 0.3333 0.4362 1.0000\n Pt Pt8 1.0000 0.3333 0.6667 0.5638 1.0000\n Pt Pt9 1.0000 0.3333 0.6667 0.9362 1.0000\n Pt Pt10 1.0000 0.6667 0.3333 0.0638 1.0000\n Pt Pt11 1.0000 0.6667 0.3333 0.3564 1.0000\n Pt Pt12 1.0000 0.3333 0.6667 0.6436 1.0000\n Pt Pt13 1.0000 0.3333 0.6667 0.8564 1.0000\n Pt Pt14 1.0000 0.6667 0.3333 0.1436 1.0000\n O O1 1.0000 0.8206 0.1794 0.3171 1.0000\n O O2 1.0000 0.1794 0.8206 0.6829 1.0000\n O O3 1.0000 0.3587 0.1794 0.3171 1.0000\n O O4 1.0000 0.1794 0.8206 0.8171 1.0000\n O O5 1.0000 0.6413 0.8206 0.6829 1.0000\n O O6 1.0000 0.8206 0.1794 0.1829 1.0000\n O O7 1.0000 0.8206 0.6413 0.3171 1.0000\n O O8 1.0000 0.6413 0.8206 0.8171 1.0000\n O O9 1.0000 0.1794 0.3587 0.6829 1.0000\n O O10 1.0000 0.3587 0.1794 0.1829 1.0000\n O O11 1.0000 0.1794 0.3587 0.8171 1.0000\n O O12 1.0000 0.8206 0.6413 0.1829 1.0000\n O O13 1.0000 0.8521 0.1479 0.7500 1.0000\n O O14 1.0000 0.1479 0.8521 0.2500 1.0000\n O O15 1.0000 0.2959 0.1479 0.7500 1.0000\n O O16 1.0000 0.7041 0.8521 0.2500 1.0000\n O O17 1.0000 0.8521 0.7041 0.7500 1.0000\n O O18 1.0000 0.1479 0.2959 0.2500 1.0000\n O O19 1.0000 0.4831 0.5169 0.8956 1.0000\n O O20 1.0000 0.5169 0.4831 0.1044 1.0000\n O O21 1.0000 0.0337 0.5169 0.8956 1.0000\n O O22 1.0000 0.5169 0.4831 0.3956 1.0000\n O O23 1.0000 0.9663 0.4831 0.1044 1.0000\n O O24 1.0000 0.4831 0.5169 0.6044 1.0000\n O O25 1.0000 0.4831 0.9663 0.8956 1.0000\n O O26 1.0000 0.9663 0.4831 0.3956 1.0000\n O O27 1.0000 0.5169 0.0337 0.1044 1.0000\n O O28 1.0000 0.0337 0.5169 0.6044 1.0000\n O O29 1.0000 0.5169 0.0337 0.3956 1.0000\n O O30 1.0000 0.4831 0.9663 0.6044 1.0000\n O O31 1.0000 0.8490 0.1510 0.4605 1.0000\n O O32 1.0000 0.1510 0.8490 0.5395 1.0000\n O O33 1.0000 0.3020 0.1510 0.4605 1.0000\n O O34 1.0000 0.1510 0.8490 0.9605 1.0000\n O O35 1.0000 0.6980 0.8490 0.5395 1.0000\n O O36 1.0000 0.8490 0.1510 0.0395 1.0000\n O O37 1.0000 0.8490 0.6980 0.4605 1.0000\n O O38 1.0000 0.6980 0.8490 0.9605 1.0000\n O O39 1.0000 0.1510 0.3020 0.5395 1.0000\n O O40 1.0000 0.3020 0.1510 0.0395 1.0000\n O O41 1.0000 0.1510 0.3020 0.9605 1.0000\n O O42 1.0000 0.8490 0.6980 0.0395 1.0000\n Tl Tl1 1.0000 0.8498 0.1502 0.2184 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 8 and 17 that are 3.5200 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_AlCo(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCo(OF)6\n_chemical_formula_sum 'Al2 Co2 O12 F12'\n_cell_volume 345.1351\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.5000 0.0000 1\n Al Al1 1 0.5000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.5000 1\n O O4 1 0.6860 0.4565 0.4565 1\n O O5 1 0.3140 0.5435 0.5435 1\n O O6 1 0.0000 0.8511 0.1489 1\n O O7 1 0.0000 0.1489 0.8511 1\n O O8 1 0.1760 0.8531 0.8531 1\n O O9 1 0.8240 0.1469 0.1469 1\n O O10 1 0.7489 0.8868 0.8868 1\n O O11 1 0.2511 0.1132 0.1132 1\n O O12 1 0.9585 0.5308 0.7286 1\n O O13 1 0.0415 0.4692 0.2714 1\n O O14 1 0.0415 0.2714 0.4692 1\n O O15 1 0.9585 0.7286 0.5308 1\n F F16 1 0.5828 0.5199 0.7838 1\n F F17 1 0.4172 0.4801 0.2162 1\n F F18 1 0.4172 0.2162 0.4801 1\n F F19 1 0.5828 0.7838 0.5199 1\n F F20 1 0.7911 0.5944 0.0864 1\n F F21 1 0.2089 0.4056 0.9136 1\n F F22 1 0.2089 0.9136 0.4056 1\n F F23 1 0.7911 0.0864 0.5944 1\n F F24 1 0.3732 0.7132 0.0296 1\n F F25 1 0.6268 0.2868 0.9704 1\n F F26 1 0.6268 0.9704 0.2868 1\n F F27 1 0.3732 0.0296 0.7132 1\n", + "output": "data_image0\n_chemical_formula_structural Al2Co2O12F12Bk\n_chemical_formula_sum \"Al2 Co2 O12 F12 Bk1\"\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.6860 0.4565 0.4565 1.0000\n O O2 1.0000 0.3140 0.5435 0.5435 1.0000\n O O3 1.0000 0.0000 0.8511 0.1489 1.0000\n O O4 1.0000 0.0000 0.1489 0.8511 1.0000\n O O5 1.0000 0.1760 0.8531 0.8531 1.0000\n O O6 1.0000 0.8240 0.1469 0.1469 1.0000\n O O7 1.0000 0.7489 0.8868 0.8868 1.0000\n O O8 1.0000 0.2511 0.1132 0.1132 1.0000\n O O9 1.0000 0.9585 0.5308 0.7286 1.0000\n O O10 1.0000 0.0415 0.4692 0.2714 1.0000\n O O11 1.0000 0.0415 0.2714 0.4692 1.0000\n O O12 1.0000 0.9585 0.7286 0.5308 1.0000\n F F1 1.0000 0.5828 0.5199 0.7838 1.0000\n F F2 1.0000 0.4172 0.4801 0.2162 1.0000\n F F3 1.0000 0.4172 0.2162 0.4801 1.0000\n F F4 1.0000 0.5828 0.7838 0.5199 1.0000\n F F5 1.0000 0.7911 0.5944 0.0864 1.0000\n F F6 1.0000 0.2089 0.4056 0.9136 1.0000\n F F7 1.0000 0.2089 0.9136 0.4056 1.0000\n F F8 1.0000 0.7911 0.0864 0.5944 1.0000\n F F9 1.0000 0.3732 0.7132 0.0296 1.0000\n F F10 1.0000 0.6268 0.2868 0.9704 1.0000\n F F11 1.0000 0.6268 0.9704 0.2868 1.0000\n F F12 1.0000 0.3732 0.0296 0.7132 1.0000\n Bk Bk1 1.0000 0.3269 0.6198 0.4547 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 23 and 75 that are 0.9500 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Be3Co2(NF6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be3Co2(NF6)2\n_chemical_formula_sum 'Be12 Co8 N8 F48'\n_cell_volume 974.8468\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0201 0.2103 0.3755 1\n Be Be1 1 0.4799 0.7897 0.8755 1\n Be Be2 1 0.9799 0.7103 0.1245 1\n Be Be3 1 0.3755 0.0201 0.2103 1\n Be Be4 1 0.5201 0.2897 0.6245 1\n Be Be5 1 0.8755 0.4799 0.7897 1\n Be Be6 1 0.1245 0.9799 0.7103 1\n Be Be7 1 0.6245 0.5201 0.2897 1\n Be Be8 1 0.2103 0.3755 0.0201 1\n Be Be9 1 0.7103 0.1245 0.9799 1\n Be Be10 1 0.2897 0.6245 0.5201 1\n Be Be11 1 0.7897 0.8755 0.4799 1\n Co Co12 1 0.3372 0.3372 0.3372 1\n Co Co13 1 0.1628 0.6628 0.8372 1\n Co Co14 1 0.6628 0.8372 0.1628 1\n Co Co15 1 0.8372 0.1628 0.6628 1\n Co Co16 1 0.6066 0.6066 0.6066 1\n Co Co17 1 0.8934 0.3934 0.1066 1\n Co Co18 1 0.3934 0.1066 0.8934 1\n Co Co19 1 0.1066 0.8934 0.3934 1\n N N20 1 0.0439 0.0439 0.0439 1\n N N21 1 0.4561 0.9561 0.5439 1\n N N22 1 0.9561 0.5439 0.4561 1\n N N23 1 0.5439 0.4561 0.9561 1\n N N24 1 0.8177 0.8177 0.8177 1\n N N25 1 0.6823 0.1823 0.3177 1\n N N26 1 0.1823 0.3177 0.6823 1\n N N27 1 0.3177 0.6823 0.1823 1\n F F28 1 0.0157 0.0573 0.3342 1\n F F29 1 0.4843 0.9427 0.8342 1\n F F30 1 0.9843 0.5573 0.1658 1\n F F31 1 0.3342 0.0157 0.0573 1\n F F32 1 0.5157 0.4427 0.6658 1\n F F33 1 0.8342 0.4843 0.9427 1\n F F34 1 0.1658 0.9843 0.5573 1\n F F35 1 0.6658 0.5157 0.4427 1\n F F36 1 0.0573 0.3342 0.0157 1\n F F37 1 0.5573 0.1658 0.9843 1\n F F38 1 0.4427 0.6658 0.5157 1\n F F39 1 0.9427 0.8342 0.4843 1\n F F40 1 0.2723 0.4936 0.4347 1\n F F41 1 0.2277 0.5064 0.9347 1\n F F42 1 0.7277 0.9936 0.0653 1\n F F43 1 0.4347 0.2723 0.4936 1\n F F44 1 0.7723 0.0064 0.5653 1\n F F45 1 0.9347 0.2277 0.5064 1\n F F46 1 0.0653 0.7277 0.9936 1\n F F47 1 0.5653 0.7723 0.0064 1\n F F48 1 0.4936 0.4347 0.2723 1\n F F49 1 0.9936 0.0653 0.7277 1\n F F50 1 0.0064 0.5653 0.7723 1\n F F51 1 0.5064 0.9347 0.2277 1\n F F52 1 0.0469 0.8006 0.2339 1\n F F53 1 0.4531 0.1994 0.7339 1\n F F54 1 0.9531 0.3006 0.2661 1\n F F55 1 0.2339 0.0469 0.8006 1\n F F56 1 0.5469 0.6994 0.7661 1\n F F57 1 0.7339 0.4531 0.1994 1\n F F58 1 0.2661 0.9531 0.3006 1\n F F59 1 0.7661 0.5469 0.6994 1\n F F60 1 0.8006 0.2339 0.0469 1\n F F61 1 0.3006 0.2661 0.9531 1\n F F62 1 0.6994 0.7661 0.5469 1\n F F63 1 0.1994 0.7339 0.4531 1\n F F64 1 0.1703 0.2524 0.3963 1\n F F65 1 0.3297 0.7476 0.8963 1\n F F66 1 0.8297 0.7524 0.1037 1\n F F67 1 0.3963 0.1703 0.2524 1\n F F68 1 0.6703 0.2476 0.6037 1\n F F69 1 0.8963 0.3297 0.7476 1\n F F70 1 0.1037 0.8297 0.7524 1\n F F71 1 0.6037 0.6703 0.2476 1\n F F72 1 0.2524 0.3963 0.1703 1\n F F73 1 0.7524 0.1037 0.8297 1\n F F74 1 0.2476 0.6037 0.6703 1\n F F75 1 0.7476 0.8963 0.3297 1\n", + "output": "data_image0\n_chemical_formula_structural Be12Co8N8F48Sn\n_chemical_formula_sum \"Be12 Co8 N8 F48 Sn1\"\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.0201 0.2103 0.3755 1.0000\n Be Be2 1.0000 0.4799 0.7897 0.8755 1.0000\n Be Be3 1.0000 0.9799 0.7103 0.1245 1.0000\n Be Be4 1.0000 0.3755 0.0201 0.2103 1.0000\n Be Be5 1.0000 0.5201 0.2897 0.6245 1.0000\n Be Be6 1.0000 0.8755 0.4799 0.7897 1.0000\n Be Be7 1.0000 0.1245 0.9799 0.7103 1.0000\n Be Be8 1.0000 0.6245 0.5201 0.2897 1.0000\n Be Be9 1.0000 0.2103 0.3755 0.0201 1.0000\n Be Be10 1.0000 0.7103 0.1245 0.9799 1.0000\n Be Be11 1.0000 0.2897 0.6245 0.5201 1.0000\n Be Be12 1.0000 0.7897 0.8755 0.4799 1.0000\n Co Co1 1.0000 0.3372 0.3372 0.3372 1.0000\n Co Co2 1.0000 0.1628 0.6628 0.8372 1.0000\n Co Co3 1.0000 0.6628 0.8372 0.1628 1.0000\n Co Co4 1.0000 0.8372 0.1628 0.6628 1.0000\n Co Co5 1.0000 0.6066 0.6066 0.6066 1.0000\n Co Co6 1.0000 0.8934 0.3934 0.1066 1.0000\n Co Co7 1.0000 0.3934 0.1066 0.8934 1.0000\n Co Co8 1.0000 0.1066 0.8934 0.3934 1.0000\n N N1 1.0000 0.0439 0.0439 0.0439 1.0000\n N N2 1.0000 0.4561 0.9561 0.5439 1.0000\n N N3 1.0000 0.9561 0.5439 0.4561 1.0000\n N N4 1.0000 0.5439 0.4561 0.9561 1.0000\n N N5 1.0000 0.8177 0.8177 0.8177 1.0000\n N N6 1.0000 0.6823 0.1823 0.3177 1.0000\n N N7 1.0000 0.1823 0.3177 0.6823 1.0000\n N N8 1.0000 0.3177 0.6823 0.1823 1.0000\n F F1 1.0000 0.0157 0.0573 0.3342 1.0000\n F F2 1.0000 0.4843 0.9427 0.8342 1.0000\n F F3 1.0000 0.9843 0.5573 0.1658 1.0000\n F F4 1.0000 0.3342 0.0157 0.0573 1.0000\n F F5 1.0000 0.5157 0.4427 0.6658 1.0000\n F F6 1.0000 0.8342 0.4843 0.9427 1.0000\n F F7 1.0000 0.1658 0.9843 0.5573 1.0000\n F F8 1.0000 0.6658 0.5157 0.4427 1.0000\n F F9 1.0000 0.0573 0.3342 0.0157 1.0000\n F F10 1.0000 0.5573 0.1658 0.9843 1.0000\n F F11 1.0000 0.4427 0.6658 0.5157 1.0000\n F F12 1.0000 0.9427 0.8342 0.4843 1.0000\n F F13 1.0000 0.2723 0.4936 0.4347 1.0000\n F F14 1.0000 0.2277 0.5064 0.9347 1.0000\n F F15 1.0000 0.7277 0.9936 0.0653 1.0000\n F F16 1.0000 0.4347 0.2723 0.4936 1.0000\n F F17 1.0000 0.7723 0.0064 0.5653 1.0000\n F F18 1.0000 0.9347 0.2277 0.5064 1.0000\n F F19 1.0000 0.0653 0.7277 0.9936 1.0000\n F F20 1.0000 0.5653 0.7723 0.0064 1.0000\n F F21 1.0000 0.4936 0.4347 0.2723 1.0000\n F F22 1.0000 0.9936 0.0653 0.7277 1.0000\n F F23 1.0000 0.0064 0.5653 0.7723 1.0000\n F F24 1.0000 0.5064 0.9347 0.2277 1.0000\n F F25 1.0000 0.0469 0.8006 0.2339 1.0000\n F F26 1.0000 0.4531 0.1994 0.7339 1.0000\n F F27 1.0000 0.9531 0.3006 0.2661 1.0000\n F F28 1.0000 0.2339 0.0469 0.8006 1.0000\n F F29 1.0000 0.5469 0.6994 0.7661 1.0000\n F F30 1.0000 0.7339 0.4531 0.1994 1.0000\n F F31 1.0000 0.2661 0.9531 0.3006 1.0000\n F F32 1.0000 0.7661 0.5469 0.6994 1.0000\n F F33 1.0000 0.8006 0.2339 0.0469 1.0000\n F F34 1.0000 0.3006 0.2661 0.9531 1.0000\n F F35 1.0000 0.6994 0.7661 0.5469 1.0000\n F F36 1.0000 0.1994 0.7339 0.4531 1.0000\n F F37 1.0000 0.1703 0.2524 0.3963 1.0000\n F F38 1.0000 0.3297 0.7476 0.8963 1.0000\n F F39 1.0000 0.8297 0.7524 0.1037 1.0000\n F F40 1.0000 0.3963 0.1703 0.2524 1.0000\n F F41 1.0000 0.6703 0.2476 0.6037 1.0000\n F F42 1.0000 0.8963 0.3297 0.7476 1.0000\n F F43 1.0000 0.1037 0.8297 0.7524 1.0000\n F F44 1.0000 0.6037 0.6703 0.2476 1.0000\n F F45 1.0000 0.2524 0.3963 0.1703 1.0000\n F F46 1.0000 0.7524 0.1037 0.8297 1.0000\n F F47 1.0000 0.2476 0.6037 0.6703 1.0000\n F F48 1.0000 0.7476 0.8963 0.3297 1.0000\n Sn Sn1 1.0000 0.5686 0.5095 0.8801 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 1 and 21 that are 1.3900 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Be2Ni(NF7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2Ni(NF7)2\n_chemical_formula_sum 'Be4 Ni2 N4 F28'\n_cell_volume 617.1822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.8989 0.5623 0.8637 1\n Be Be1 1 0.1011 0.4377 0.1363 1\n Be Be2 1 0.1011 0.9377 0.3637 1\n Be Be3 1 0.8989 0.0623 0.6363 1\n Ni Ni4 1 0.5000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.7204 0.7322 0.1490 1\n N N7 1 0.2796 0.2678 0.8510 1\n N N8 1 0.2796 0.7678 0.6490 1\n N N9 1 0.7204 0.2322 0.3510 1\n F F10 1 0.3891 0.4264 0.8564 1\n F F11 1 0.6109 0.5736 0.1436 1\n F F12 1 0.6109 0.0736 0.3564 1\n F F13 1 0.3891 0.9264 0.6436 1\n F F14 1 0.8393 0.9216 0.5717 1\n F F15 1 0.1607 0.0784 0.4283 1\n F F16 1 0.1607 0.5784 0.0717 1\n F F17 1 0.8393 0.4216 0.9283 1\n F F18 1 0.3970 0.8449 0.8991 1\n F F19 1 0.6030 0.1551 0.1009 1\n F F20 1 0.6030 0.6551 0.3991 1\n F F21 1 0.3970 0.3449 0.6009 1\n F F22 1 0.8166 0.7550 0.0388 1\n F F23 1 0.1834 0.2450 0.9612 1\n F F24 1 0.1834 0.7450 0.5388 1\n F F25 1 0.8166 0.2550 0.4612 1\n F F26 1 0.4553 0.6853 0.6339 1\n F F27 1 0.5447 0.3147 0.3661 1\n F F28 1 0.5447 0.8147 0.1339 1\n F F29 1 0.4553 0.1853 0.8661 1\n F F30 1 0.7498 0.0213 0.9353 1\n F F31 1 0.2502 0.9787 0.0647 1\n F F32 1 0.2502 0.4787 0.4353 1\n F F33 1 0.7498 0.5213 0.5647 1\n F F34 1 0.9342 0.6987 0.7938 1\n F F35 1 0.0658 0.3013 0.2062 1\n F F36 1 0.0658 0.8013 0.2938 1\n F F37 1 0.9342 0.1987 0.7062 1\n", + "output": "data_image0\n_chemical_formula_structural Be4Ni2N4F28Ni\n_chemical_formula_sum \"Be4 Ni3 N4 F28\"\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.8989 0.5623 0.8637 1.0000\n Be Be2 1.0000 0.1011 0.4377 0.1363 1.0000\n Be Be3 1.0000 0.1011 0.9377 0.3637 1.0000\n Be Be4 1.0000 0.8989 0.0623 0.6363 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.7204 0.7322 0.1490 1.0000\n N N2 1.0000 0.2796 0.2678 0.8510 1.0000\n N N3 1.0000 0.2796 0.7678 0.6490 1.0000\n N N4 1.0000 0.7204 0.2322 0.3510 1.0000\n F F1 1.0000 0.3891 0.4264 0.8564 1.0000\n F F2 1.0000 0.6109 0.5736 0.1436 1.0000\n F F3 1.0000 0.6109 0.0736 0.3564 1.0000\n F F4 1.0000 0.3891 0.9264 0.6436 1.0000\n F F5 1.0000 0.8393 0.9216 0.5717 1.0000\n F F6 1.0000 0.1607 0.0784 0.4283 1.0000\n F F7 1.0000 0.1607 0.5784 0.0717 1.0000\n F F8 1.0000 0.8393 0.4216 0.9283 1.0000\n F F9 1.0000 0.3970 0.8449 0.8991 1.0000\n F F10 1.0000 0.6030 0.1551 0.1009 1.0000\n F F11 1.0000 0.6030 0.6551 0.3991 1.0000\n F F12 1.0000 0.3970 0.3449 0.6009 1.0000\n F F13 1.0000 0.8166 0.7550 0.0388 1.0000\n F F14 1.0000 0.1834 0.2450 0.9612 1.0000\n F F15 1.0000 0.1834 0.7450 0.5388 1.0000\n F F16 1.0000 0.8166 0.2550 0.4612 1.0000\n F F17 1.0000 0.4553 0.6853 0.6339 1.0000\n F F18 1.0000 0.5447 0.3147 0.3661 1.0000\n F F19 1.0000 0.5447 0.8147 0.1339 1.0000\n F F20 1.0000 0.4553 0.1853 0.8661 1.0000\n F F21 1.0000 0.7498 0.0213 0.9353 1.0000\n F F22 1.0000 0.2502 0.9787 0.0647 1.0000\n F F23 1.0000 0.2502 0.4787 0.4353 1.0000\n F F24 1.0000 0.7498 0.5213 0.5647 1.0000\n F F25 1.0000 0.9342 0.6987 0.7938 1.0000\n F F26 1.0000 0.0658 0.3013 0.2062 1.0000\n F F27 1.0000 0.0658 0.8013 0.2938 1.0000\n F F28 1.0000 0.9342 0.1987 0.7062 1.0000\n Ni Ni3 1.0000 0.1734 0.4151 0.2497 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 15 and 0 that are 1.5600 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_ZrTa(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTa(SiRu)2\n_chemical_formula_sum 'Zr3 Ta3 Si6 Ru6'\n_cell_volume 278.9823\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5000 0.2881 0.2900 1\n Zr Zr1 1 0.5000 0.2888 0.7103 1\n Zr Zr2 1 0.5000 0.7891 0.2091 1\n Ta Ta3 1 0.5000 0.4231 0.9989 1\n Ta Ta4 1 0.5000 0.9206 0.5023 1\n Ta Ta5 1 0.5000 0.7889 0.7912 1\n Si Si6 1 0.5000 0.0056 0.9959 1\n Si Si7 1 0.5000 0.5073 0.5001 1\n Si Si8 1 0.0000 0.9927 0.6674 1\n Si Si9 1 0.0000 0.4982 0.1622 1\n Si Si10 1 0.0000 0.5028 0.8351 1\n Si Si11 1 0.0000 0.9968 0.3377 1\n Ru Ru12 1 0.0000 0.2515 0.5024 1\n Ru Ru13 1 0.0000 0.7536 0.9968 1\n Ru Ru14 1 0.0000 0.6249 0.6243 1\n Ru Ru15 1 0.0000 0.1230 0.1210 1\n Ru Ru16 1 0.0000 0.1224 0.8764 1\n Ru Ru17 1 0.0000 0.6227 0.3789 1\n", + "output": "data_image0\n_chemical_formula_structural Zr3Ta3Si6Ru6La\n_chemical_formula_sum \"Zr3 Ta3 Si6 Ru6 La1\"\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.5000 0.2881 0.2900 1.0000\n Zr Zr2 1.0000 0.5000 0.2888 0.7103 1.0000\n Zr Zr3 1.0000 0.5000 0.7891 0.2091 1.0000\n Ta Ta1 1.0000 0.5000 0.4231 0.9989 1.0000\n Ta Ta2 1.0000 0.5000 0.9206 0.5023 1.0000\n Ta Ta3 1.0000 0.5000 0.7889 0.7912 1.0000\n Si Si1 1.0000 0.5000 0.0056 0.9959 1.0000\n Si Si2 1.0000 0.5000 0.5073 0.5001 1.0000\n Si Si3 1.0000 0.0000 0.9927 0.6674 1.0000\n Si Si4 1.0000 0.0000 0.4982 0.1622 1.0000\n Si Si5 1.0000 0.0000 0.5028 0.8351 1.0000\n Si Si6 1.0000 0.0000 0.9968 0.3377 1.0000\n Ru Ru1 1.0000 0.0000 0.2515 0.5024 1.0000\n Ru Ru2 1.0000 0.0000 0.7536 0.9968 1.0000\n Ru Ru3 1.0000 0.0000 0.6249 0.6243 1.0000\n Ru Ru4 1.0000 0.0000 0.1230 0.1210 1.0000\n Ru Ru5 1.0000 0.0000 0.1224 0.8764 1.0000\n Ru Ru6 1.0000 0.0000 0.6227 0.3789 1.0000\n La La1 1.0000 0.2696 0.2120 0.2121 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 6 and 1 that are 1.0500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr2Cr3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Cr3Si\n_chemical_formula_sum 'Zr4 Cr6 Si2'\n_cell_volume 181.6633\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.3333 0.6667 0.4363 1\n Zr Zr1 1 0.6667 0.3333 0.5637 1\n Zr Zr2 1 0.6667 0.3333 0.9363 1\n Zr Zr3 1 0.3333 0.6667 0.0637 1\n Cr Cr4 1 0.8284 0.1716 0.2500 1\n Cr Cr5 1 0.8284 0.6569 0.2500 1\n Cr Cr6 1 0.3431 0.1716 0.2500 1\n Cr Cr7 1 0.1716 0.8284 0.7500 1\n Cr Cr8 1 0.1716 0.3431 0.7500 1\n Cr Cr9 1 0.6569 0.8284 0.7500 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Zr4Cr6Si2Ar\n_chemical_formula_sum \"Zr4 Cr6 Si2 Ar1\"\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.3333 0.6667 0.4363 1.0000\n Zr Zr2 1.0000 0.6667 0.3333 0.5637 1.0000\n Zr Zr3 1.0000 0.6667 0.3333 0.9363 1.0000\n Zr Zr4 1.0000 0.3333 0.6667 0.0637 1.0000\n Cr Cr1 1.0000 0.8284 0.1716 0.2500 1.0000\n Cr Cr2 1.0000 0.8284 0.6569 0.2500 1.0000\n Cr Cr3 1.0000 0.3431 0.1716 0.2500 1.0000\n Cr Cr4 1.0000 0.1716 0.8284 0.7500 1.0000\n Cr Cr5 1.0000 0.1716 0.3431 0.7500 1.0000\n Cr Cr6 1.0000 0.6569 0.8284 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ar Ar1 1.0000 0.4567 0.2284 0.3602 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 6 and 9 that are 4.4800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr2TiSnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2TiSnO8\n_chemical_formula_sum 'Zr2 Ti1 Sn1 O8'\n_cell_volume 146.5333\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1757 0.0000 0.0000 1\n Zr Zr1 1 0.3032 0.5000 0.5000 1\n Ti Ti2 1 0.8153 0.0000 0.5000 1\n Sn Sn3 1 0.6822 0.5000 0.0000 1\n O O4 1 0.4006 0.7164 0.1689 1\n O O5 1 0.0985 0.7807 0.6718 1\n O O6 1 0.0985 0.2193 0.3282 1\n O O7 1 0.4006 0.2836 0.8311 1\n O O8 1 0.6185 0.2533 0.3337 1\n O O9 1 0.8942 0.2297 0.8096 1\n O O10 1 0.8942 0.7703 0.1904 1\n O O11 1 0.6185 0.7467 0.6663 1\n", + "output": "data_image0\n_chemical_formula_structural Zr2TiSnO8Na\n_chemical_formula_sum \"Zr2 Ti1 Sn1 O8 Na1\"\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.1757 0.0000 0.0000 1.0000\n Zr Zr2 1.0000 0.3032 0.5000 0.5000 1.0000\n Ti Ti1 1.0000 0.8153 0.0000 0.5000 1.0000\n Sn Sn1 1.0000 0.6822 0.5000 0.0000 1.0000\n O O1 1.0000 0.4006 0.7164 0.1689 1.0000\n O O2 1.0000 0.0985 0.7807 0.6718 1.0000\n O O3 1.0000 0.0985 0.2193 0.3282 1.0000\n O O4 1.0000 0.4006 0.2836 0.8311 1.0000\n O O5 1.0000 0.6185 0.2533 0.3337 1.0000\n O O6 1.0000 0.8942 0.2297 0.8096 1.0000\n O O7 1.0000 0.8942 0.7703 0.1904 1.0000\n O O8 1.0000 0.6185 0.7467 0.6663 1.0000\n Na Na1 1.0000 0.7815 0.2282 0.7414 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 7 and 8 that are 2.2900 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Zn4CdSe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4CdSe5\n_chemical_formula_sum 'Zn4 Cd1 Se5'\n_cell_volume 248.5627\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.9955 0.0091 0.9955 1\n Zn Zn1 1 0.3992 0.2016 0.3992 1\n Zn Zn2 1 0.8008 0.3984 0.8008 1\n Zn Zn3 1 0.2045 0.5909 0.2045 1\n Cd Cd4 1 0.6000 0.8000 0.6000 1\n Se Se5 1 0.3500 0.3000 0.8500 1\n Se Se6 1 0.7524 0.4952 0.2524 1\n Se Se7 1 0.1569 0.6861 0.6569 1\n Se Se8 1 0.5431 0.9139 0.0431 1\n Se Se9 1 0.9476 0.1048 0.4476 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4CdSe5Y\n_chemical_formula_sum \"Zn4 Cd1 Se5 Y1\"\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.9955 0.0091 0.9955 1.0000\n Zn Zn2 1.0000 0.3992 0.2016 0.3992 1.0000\n Zn Zn3 1.0000 0.8008 0.3984 0.8008 1.0000\n Zn Zn4 1.0000 0.2045 0.5909 0.2045 1.0000\n Cd Cd1 1.0000 0.6000 0.8000 0.6000 1.0000\n Se Se1 1.0000 0.3500 0.3000 0.8500 1.0000\n Se Se2 1.0000 0.7524 0.4952 0.2524 1.0000\n Se Se3 1.0000 0.1569 0.6861 0.6569 1.0000\n Se Se4 1.0000 0.5431 0.9139 0.0431 1.0000\n Se Se5 1.0000 0.9476 0.1048 0.4476 1.0000\n Y Y1 1.0000 0.3563 0.8037 0.3399 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 10 and 6 that are 3.5400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr4Ti(PbO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr4Ti(PbO3)5\n_chemical_formula_sum 'Zr4 Ti1 Pb5 O15'\n_cell_volume 372.7705\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4712 0.4712 0.8905 1\n Zr Zr1 1 0.4699 0.4699 0.4981 1\n Zr Zr2 1 0.4726 0.4726 0.2951 1\n Zr Zr3 1 0.4729 0.4729 0.0932 1\n Ti Ti4 1 0.4942 0.4942 0.6940 1\n Pb Pb5 1 0.0255 0.0255 0.0018 1\n Pb Pb6 1 0.0287 0.0287 0.7969 1\n Pb Pb7 1 0.0247 0.0247 0.6095 1\n Pb Pb8 1 0.0256 0.0256 0.4054 1\n Pb Pb9 1 0.0254 0.0254 0.2036 1\n O O10 1 0.9560 0.4203 0.8832 1\n O O11 1 0.9325 0.4257 0.6895 1\n O O12 1 0.9550 0.4201 0.4896 1\n O O13 1 0.9567 0.4200 0.2875 1\n O O14 1 0.9571 0.4202 0.0862 1\n O O15 1 0.4285 0.4285 0.9890 1\n O O16 1 0.4260 0.4260 0.7834 1\n O O17 1 0.4223 0.4223 0.5981 1\n O O18 1 0.4274 0.4274 0.3936 1\n O O19 1 0.4266 0.4266 0.1914 1\n O O20 1 0.4203 0.9560 0.8832 1\n O O21 1 0.4257 0.9325 0.6895 1\n O O22 1 0.4201 0.9550 0.4896 1\n O O23 1 0.4200 0.9567 0.2875 1\n O O24 1 0.4202 0.9571 0.0862 1\n", + "output": "data_image0\n_chemical_formula_structural Zr4TiPb5O15Fr\n_chemical_formula_sum \"Zr4 Ti1 Pb5 O15 Fr1\"\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.4712 0.4712 0.8905 1.0000\n Zr Zr2 1.0000 0.4699 0.4699 0.4981 1.0000\n Zr Zr3 1.0000 0.4726 0.4726 0.2951 1.0000\n Zr Zr4 1.0000 0.4729 0.4729 0.0932 1.0000\n Ti Ti1 1.0000 0.4942 0.4942 0.6940 1.0000\n Pb Pb1 1.0000 0.0255 0.0255 0.0018 1.0000\n Pb Pb2 1.0000 0.0287 0.0287 0.7969 1.0000\n Pb Pb3 1.0000 0.0247 0.0247 0.6095 1.0000\n Pb Pb4 1.0000 0.0256 0.0256 0.4054 1.0000\n Pb Pb5 1.0000 0.0254 0.0254 0.2036 1.0000\n O O1 1.0000 0.9560 0.4203 0.8832 1.0000\n O O2 1.0000 0.9325 0.4257 0.6895 1.0000\n O O3 1.0000 0.9550 0.4201 0.4896 1.0000\n O O4 1.0000 0.9567 0.4200 0.2875 1.0000\n O O5 1.0000 0.9571 0.4202 0.0862 1.0000\n O O6 1.0000 0.4285 0.4285 0.9890 1.0000\n O O7 1.0000 0.4260 0.4260 0.7834 1.0000\n O O8 1.0000 0.4223 0.4223 0.5981 1.0000\n O O9 1.0000 0.4274 0.4274 0.3936 1.0000\n O O10 1.0000 0.4266 0.4266 0.1914 1.0000\n O O11 1.0000 0.4203 0.9560 0.8832 1.0000\n O O12 1.0000 0.4257 0.9325 0.6895 1.0000\n O O13 1.0000 0.4201 0.9550 0.4896 1.0000\n O O14 1.0000 0.4200 0.9567 0.2875 1.0000\n O O15 1.0000 0.4202 0.9571 0.0862 1.0000\n Fr Fr1 1.0000 0.2548 0.1242 0.8179 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 8 and 3 that are 1.2500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_YMgAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgAl4\n_chemical_formula_sum 'Y2 Mg2 Al8'\n_cell_volume 235.2619\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6667 0.3333 0.9301 1\n Y Y1 1 0.3333 0.6667 0.0699 1\n Mg Mg2 1 0.3333 0.6667 0.4410 1\n Mg Mg3 1 0.6667 0.3333 0.5590 1\n Al Al4 1 0.0000 0.0000 0.5000 1\n Al Al5 1 0.0000 0.0000 0.0000 1\n Al Al6 1 0.8298 0.1702 0.2520 1\n Al Al7 1 0.8298 0.6597 0.2520 1\n Al Al8 1 0.3403 0.1702 0.2520 1\n Al Al9 1 0.1702 0.8298 0.7480 1\n Al Al10 1 0.1702 0.3403 0.7480 1\n Al Al11 1 0.6597 0.8298 0.7480 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Mg2Al8Cs\n_chemical_formula_sum \"Y2 Mg2 Al8 Cs1\"\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6667 0.3333 0.9301 1.0000\n Y Y2 1.0000 0.3333 0.6667 0.0699 1.0000\n Mg Mg1 1.0000 0.3333 0.6667 0.4410 1.0000\n Mg Mg2 1.0000 0.6667 0.3333 0.5590 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al3 1.0000 0.8298 0.1702 0.2520 1.0000\n Al Al4 1.0000 0.8298 0.6597 0.2520 1.0000\n Al Al5 1.0000 0.3403 0.1702 0.2520 1.0000\n Al Al6 1.0000 0.1702 0.8298 0.7480 1.0000\n Al Al7 1.0000 0.1702 0.3403 0.7480 1.0000\n Al Al8 1.0000 0.6597 0.8298 0.7480 1.0000\n Cs Cs1 1.0000 0.4699 0.2349 0.3738 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 11 and 15 that are 2.9700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Y4UPd15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4UPd15\n_chemical_formula_sum 'Y4 U1 Pd15'\n_cell_volume 345.8455\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 -0.0000 0.2024 1\n Y Y1 1 0.0000 -0.0000 0.4005 1\n Y Y2 1 -0.0000 0.0000 0.5995 1\n Y Y3 1 -0.0000 0.0000 0.7976 1\n U U4 1 0.0000 -0.0000 0.0000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.1999 1\n Pd Pd7 1 0.5000 0.5000 0.3998 1\n Pd Pd8 1 0.5000 0.5000 0.6002 1\n Pd Pd9 1 0.5000 0.5000 0.8001 1\n Pd Pd10 1 0.5000 -0.0000 0.0987 1\n Pd Pd11 1 0.5000 -0.0000 0.3001 1\n Pd Pd12 1 0.5000 -0.0000 0.5000 1\n Pd Pd13 1 0.5000 0.0000 0.6999 1\n Pd Pd14 1 0.5000 0.0000 0.9013 1\n Pd Pd15 1 0.0000 0.5000 0.0987 1\n Pd Pd16 1 0.0000 0.5000 0.3001 1\n Pd Pd17 1 -0.0000 0.5000 0.5000 1\n Pd Pd18 1 -0.0000 0.5000 0.6999 1\n Pd Pd19 1 -0.0000 0.5000 0.9013 1\n", + "output": "data_image0\n_chemical_formula_structural Y4UPd15At\n_chemical_formula_sum \"Y4 U1 Pd15 At1\"\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.2024 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.4005 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.5995 1.0000\n Y Y4 1.0000 0.0000 0.0000 0.7976 1.0000\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd2 1.0000 0.5000 0.5000 0.1999 1.0000\n Pd Pd3 1.0000 0.5000 0.5000 0.3998 1.0000\n Pd Pd4 1.0000 0.5000 0.5000 0.6002 1.0000\n Pd Pd5 1.0000 0.5000 0.5000 0.8001 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0987 1.0000\n Pd Pd7 1.0000 0.5000 0.0000 0.3001 1.0000\n Pd Pd8 1.0000 0.5000 0.0000 0.5000 1.0000\n Pd Pd9 1.0000 0.5000 0.0000 0.6999 1.0000\n Pd Pd10 1.0000 0.5000 0.0000 0.9013 1.0000\n Pd Pd11 1.0000 0.0000 0.5000 0.0987 1.0000\n Pd Pd12 1.0000 0.0000 0.5000 0.3001 1.0000\n Pd Pd13 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd14 1.0000 0.0000 0.5000 0.6999 1.0000\n Pd Pd15 1.0000 0.0000 0.5000 0.9013 1.0000\n At At1 1.0000 0.2055 0.2945 0.1815 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 8 and 11 that are 1.9700 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Y(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(Fe5Si)2\n_chemical_formula_sum 'Y1 Fe10 Si2'\n_cell_volume 164.8870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6384 0.3616 0.6384 1\n Fe Fe2 1 0.3616 0.6384 0.3616 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7897 0.7897 1\n Fe Fe6 1 0.5000 0.2103 0.2103 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7356 0.7644 0.2356 1\n Si Si12 1 0.2644 0.2356 0.7644 1\n", + "output": "data_image0\n_chemical_formula_structural YFe10Si2Es\n_chemical_formula_sum \"Y1 Fe10 Si2 Es1\"\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.6384 0.3616 0.6384 1.0000\n Fe Fe2 1.0000 0.3616 0.6384 0.3616 1.0000\n Fe Fe3 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe4 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe5 1.0000 0.5000 0.7897 0.7897 1.0000\n Fe Fe6 1.0000 0.5000 0.2103 0.2103 1.0000\n Fe Fe7 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.7356 0.7644 0.2356 1.0000\n Si Si2 1.0000 0.2644 0.2356 0.7644 1.0000\n Es Es1 1.0000 0.1903 0.1977 0.4316 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 4 and 0 that are 2.7900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_TiNb2ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNb2ZnO8\n_chemical_formula_sum 'Ti1 Nb2 Zn1 O8'\n_cell_volume 138.4043\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1680 0.5000 0.5000 1\n Nb Nb1 1 0.8118 0.5000 0.0000 1\n Nb Nb2 1 0.3165 0.0000 0.0000 1\n Zn Zn3 1 0.6910 0.0000 0.5000 1\n O O4 1 0.9000 0.2910 0.6833 1\n O O5 1 0.6121 0.2256 0.1574 1\n O O6 1 0.6121 0.7744 0.8426 1\n O O7 1 0.9000 0.7090 0.3167 1\n O O8 1 0.1222 0.7353 0.8207 1\n O O9 1 0.3720 0.7587 0.3231 1\n O O10 1 0.3720 0.2413 0.6769 1\n O O11 1 0.1222 0.2647 0.1793 1\n", + "output": "data_image0\n_chemical_formula_structural TiNb2ZnO8Hs\n_chemical_formula_sum \"Ti1 Nb2 Zn1 O8 Hs1\"\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1680 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.8118 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.3165 0.0000 0.0000 1.0000\n Zn Zn1 1.0000 0.6910 0.0000 0.5000 1.0000\n O O1 1.0000 0.9000 0.2910 0.6833 1.0000\n O O2 1.0000 0.6121 0.2256 0.1574 1.0000\n O O3 1.0000 0.6121 0.7744 0.8426 1.0000\n O O4 1.0000 0.9000 0.7090 0.3167 1.0000\n O O5 1.0000 0.1222 0.7353 0.8207 1.0000\n O O6 1.0000 0.3720 0.7587 0.3231 1.0000\n O O7 1.0000 0.3720 0.2413 0.6769 1.0000\n O O8 1.0000 0.1222 0.2647 0.1793 1.0000\n Hs Hs1 1.0000 0.4421 0.4218 0.5686 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 5 and 3 that are 2.3500 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_TmTiFe11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTiFe11\n_chemical_formula_sum 'Tm1 Ti1 Fe11'\n_cell_volume 167.0232\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0063 0.9937 0.0063 1\n Ti Ti1 1 0.6316 0.3684 0.6316 1\n Fe Fe2 1 0.7287 0.7713 0.2287 1\n Fe Fe3 1 0.2762 0.2238 0.7762 1\n Fe Fe4 1 0.4995 0.7836 0.7827 1\n Fe Fe5 1 0.4995 0.2173 0.2164 1\n Fe Fe6 1 0.5009 0.9976 0.5003 1\n Fe Fe7 1 0.0018 0.9976 0.5003 1\n Fe Fe8 1 0.5009 0.4997 0.0024 1\n Fe Fe9 1 0.0018 0.4997 0.0024 1\n Fe Fe10 1 0.3527 0.6473 0.3527 1\n Fe Fe11 1 1.0000 0.3557 0.3556 1\n Fe Fe12 1 1.0000 0.6444 0.6443 1\n", + "output": "data_image0\n_chemical_formula_structural TmTiFe11Zn\n_chemical_formula_sum \"Tm1 Ti1 Fe11 Zn1\"\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.0063 0.9937 0.0063 1.0000\n Ti Ti1 1.0000 0.6316 0.3684 0.6316 1.0000\n Fe Fe1 1.0000 0.7287 0.7713 0.2287 1.0000\n Fe Fe2 1.0000 0.2762 0.2238 0.7762 1.0000\n Fe Fe3 1.0000 0.4995 0.7836 0.7827 1.0000\n Fe Fe4 1.0000 0.4995 0.2173 0.2164 1.0000\n Fe Fe5 1.0000 0.5009 0.9976 0.5003 1.0000\n Fe Fe6 1.0000 0.0018 0.9976 0.5003 1.0000\n Fe Fe7 1.0000 0.5009 0.4997 0.0024 1.0000\n Fe Fe8 1.0000 0.0018 0.4997 0.0024 1.0000\n Fe Fe9 1.0000 0.3527 0.6473 0.3527 1.0000\n Fe Fe10 1.0000 1.0000 0.3557 0.3556 1.0000\n Fe Fe11 1.0000 1.0000 0.6444 0.6443 1.0000\n Zn Zn1 1.0000 0.3708 0.2210 0.5392 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 2 and 9 that are 3.8600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti5CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5CN4\n_chemical_formula_sum 'Ti5 C1 N4'\n_cell_volume 96.5571\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6005 0.6005 0.6005 1\n Ti Ti1 1 0.0000 0.0000 -0.0000 1\n Ti Ti2 1 0.3995 0.3995 0.3995 1\n Ti Ti3 1 0.1998 0.1998 0.1998 1\n Ti Ti4 1 0.8002 0.8002 0.8002 1\n C C5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.0989 0.0989 0.0989 1\n N N7 1 0.6999 0.6999 0.6999 1\n N N8 1 0.3001 0.3001 0.3001 1\n N N9 1 0.9011 0.9011 0.9011 1\n", + "output": "data_image0\n_chemical_formula_structural Ti5CN4Ni\n_chemical_formula_sum \"Ti5 C1 N4 Ni1\"\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.6005 0.6005 0.6005 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti3 1.0000 0.3995 0.3995 0.3995 1.0000\n Ti Ti4 1.0000 0.1998 0.1998 0.1998 1.0000\n Ti Ti5 1.0000 0.8002 0.8002 0.8002 1.0000\n C C1 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0989 0.0989 0.0989 1.0000\n N N2 1.0000 0.6999 0.6999 0.6999 1.0000\n N N3 1.0000 0.3001 0.3001 0.3001 1.0000\n N N4 1.0000 0.9011 0.9011 0.9011 1.0000\n Ni Ni1 1.0000 0.5042 0.5042 0.5042 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 16 and 14 that are 6.3700 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Th3(OsRu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3(OsRu2)2\n_chemical_formula_sum 'Th6 Os4 Ru8'\n_cell_volume 342.5711\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3343 0.3344 0.7909 1\n Th Th1 1 0.9995 0.0014 0.1257 1\n Th Th2 1 0.6671 0.6681 0.4588 1\n Th Th3 1 0.3329 0.3319 0.5412 1\n Th Th4 1 0.0005 0.9986 0.8743 1\n Th Th5 1 0.6657 0.6656 0.2091 1\n Os Os6 1 0.5000 0.5000 0.0000 1\n Os Os7 1 0.1663 0.1667 0.3337 1\n Os Os8 1 0.8337 0.8333 0.6663 1\n Os Os9 1 0.0000 0.5000 0.0000 1\n Ru Ru10 1 0.6664 0.1670 0.3334 1\n Ru Ru11 1 0.3336 0.8330 0.6666 1\n Ru Ru12 1 0.3318 0.3339 0.1671 1\n Ru Ru13 1 0.0000 0.0000 0.5000 1\n Ru Ru14 1 0.6682 0.6661 0.8329 1\n Ru Ru15 1 0.5000 0.0000 0.0000 1\n Ru Ru16 1 0.1666 0.6667 0.3334 1\n Ru Ru17 1 0.8334 0.3333 0.6666 1\n", + "output": "data_image0\n_chemical_formula_structural Th6Os4Ru8Db\n_chemical_formula_sum \"Th6 Os4 Ru8 Db1\"\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3343 0.3344 0.7909 1.0000\n Th Th2 1.0000 0.9995 0.0014 0.1257 1.0000\n Th Th3 1.0000 0.6671 0.6681 0.4588 1.0000\n Th Th4 1.0000 0.3329 0.3319 0.5412 1.0000\n Th Th5 1.0000 0.0005 0.9986 0.8743 1.0000\n Th Th6 1.0000 0.6657 0.6656 0.2091 1.0000\n Os Os1 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os2 1.0000 0.1663 0.1667 0.3337 1.0000\n Os Os3 1.0000 0.8337 0.8333 0.6663 1.0000\n Os Os4 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.6664 0.1670 0.3334 1.0000\n Ru Ru2 1.0000 0.3336 0.8330 0.6666 1.0000\n Ru Ru3 1.0000 0.3318 0.3339 0.1671 1.0000\n Ru Ru4 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru5 1.0000 0.6682 0.6661 0.8329 1.0000\n Ru Ru6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru7 1.0000 0.1666 0.6667 0.3334 1.0000\n Ru Ru8 1.0000 0.8334 0.3333 0.6666 1.0000\n Db Db1 1.0000 0.6095 0.6662 0.7745 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 13 and 11 that are 3.2700 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_TbTiFe11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbTiFe11N\n_chemical_formula_sum 'Tb1 Ti1 Fe11 N1'\n_cell_volume 177.7966\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0064 0.9936 0.0064 1\n Ti Ti1 1 0.6349 0.3651 0.6349 1\n Fe Fe2 1 0.7259 0.7741 0.2259 1\n Fe Fe3 1 0.2773 0.2227 0.7773 1\n Fe Fe4 1 0.4971 0.7800 0.7742 1\n Fe Fe5 1 0.4971 0.2258 0.2200 1\n Fe Fe6 1 0.5001 0.9969 0.4986 1\n Fe Fe7 1 0.0016 0.9969 0.4986 1\n Fe Fe8 1 0.5001 0.5014 0.0031 1\n Fe Fe9 1 0.0016 0.5014 0.0031 1\n Fe Fe10 1 0.3576 0.6424 0.3576 1\n Fe Fe11 1 0.9996 0.3595 0.3588 1\n Fe Fe12 1 0.9996 0.6412 0.6405 1\n N N13 1 0.5012 0.9988 0.0012 1\n", + "output": "data_image0\n_chemical_formula_structural TbTiFe11NBi\n_chemical_formula_sum \"Tb1 Ti1 Fe11 N1 Bi1\"\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0064 0.9936 0.0064 1.0000\n Ti Ti1 1.0000 0.6349 0.3651 0.6349 1.0000\n Fe Fe1 1.0000 0.7259 0.7741 0.2259 1.0000\n Fe Fe2 1.0000 0.2773 0.2227 0.7773 1.0000\n Fe Fe3 1.0000 0.4971 0.7800 0.7742 1.0000\n Fe Fe4 1.0000 0.4971 0.2258 0.2200 1.0000\n Fe Fe5 1.0000 0.5001 0.9969 0.4986 1.0000\n Fe Fe6 1.0000 0.0016 0.9969 0.4986 1.0000\n Fe Fe7 1.0000 0.5001 0.5014 0.0031 1.0000\n Fe Fe8 1.0000 0.0016 0.5014 0.0031 1.0000\n Fe Fe9 1.0000 0.3576 0.6424 0.3576 1.0000\n Fe Fe10 1.0000 0.9996 0.3595 0.3588 1.0000\n Fe Fe11 1.0000 0.9996 0.6412 0.6405 1.0000\n N N1 1.0000 0.5012 0.9988 0.0012 1.0000\n Bi Bi1 1.0000 0.8691 0.5269 0.2652 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 14 and 34 that are 3.6900 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_ThUH8(C2O5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUH8(C2O5)4\n_chemical_formula_sum 'Th1 U1 H8 C8 O20'\n_cell_volume 455.9387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0000 0.0000 0.0000 1\n U U1 1 0.5000 0.5000 0.5000 1\n H H2 1 0.8614 0.2900 0.4527 1\n H H3 1 0.1386 0.7100 0.4527 1\n H H4 1 0.2900 0.8614 0.5473 1\n H H5 1 0.7100 0.1386 0.5473 1\n H H6 1 0.6368 0.2111 0.0471 1\n H H7 1 0.3632 0.7889 0.0471 1\n H H8 1 0.2111 0.6368 0.9529 1\n H H9 1 0.7889 0.3632 0.9529 1\n C C10 1 0.6529 0.7646 0.2187 1\n C C11 1 0.3471 0.2354 0.2187 1\n C C12 1 0.7646 0.6529 0.7813 1\n C C13 1 0.2354 0.3471 0.7813 1\n C C14 1 0.8439 0.7329 0.2838 1\n C C15 1 0.1561 0.2671 0.2838 1\n C C16 1 0.7329 0.8439 0.7162 1\n C C17 1 0.2671 0.1561 0.7162 1\n O O18 1 0.8267 0.6382 0.3982 1\n O O19 1 0.1733 0.3618 0.3982 1\n O O20 1 0.6382 0.8267 0.6018 1\n O O21 1 0.3618 0.1733 0.6018 1\n O O22 1 0.6660 0.8571 0.1037 1\n O O23 1 0.3340 0.1429 0.1037 1\n O O24 1 0.8571 0.6660 0.8963 1\n O O25 1 0.1429 0.3340 0.8963 1\n O O26 1 0.7341 0.2659 0.5000 1\n O O27 1 0.2659 0.7341 0.5000 1\n O O28 1 0.7646 0.2354 0.0000 1\n O O29 1 0.2354 0.7646 0.0000 1\n O O30 1 0.4967 0.6949 0.2847 1\n O O31 1 0.5033 0.3051 0.2847 1\n O O32 1 0.6949 0.4967 0.7153 1\n O O33 1 0.3051 0.5033 0.7153 1\n O O34 1 0.0018 0.8022 0.2201 1\n O O35 1 0.9982 0.1978 0.2201 1\n O O36 1 0.8022 0.0018 0.7799 1\n O O37 1 0.1978 0.9982 0.7799 1\n", + "output": "data_image0\n_chemical_formula_structural ThUH8C8O20At\n_chemical_formula_sum \"Th1 U1 H8 C8 O20 At1\"\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.0000 0.0000 0.0000 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n H H1 1.0000 0.8614 0.2900 0.4527 1.0000\n H H2 1.0000 0.1386 0.7100 0.4527 1.0000\n H H3 1.0000 0.2900 0.8614 0.5473 1.0000\n H H4 1.0000 0.7100 0.1386 0.5473 1.0000\n H H5 1.0000 0.6368 0.2111 0.0471 1.0000\n H H6 1.0000 0.3632 0.7889 0.0471 1.0000\n H H7 1.0000 0.2111 0.6368 0.9529 1.0000\n H H8 1.0000 0.7889 0.3632 0.9529 1.0000\n C C1 1.0000 0.6529 0.7646 0.2187 1.0000\n C C2 1.0000 0.3471 0.2354 0.2187 1.0000\n C C3 1.0000 0.7646 0.6529 0.7813 1.0000\n C C4 1.0000 0.2354 0.3471 0.7813 1.0000\n C C5 1.0000 0.8439 0.7329 0.2838 1.0000\n C C6 1.0000 0.1561 0.2671 0.2838 1.0000\n C C7 1.0000 0.7329 0.8439 0.7162 1.0000\n C C8 1.0000 0.2671 0.1561 0.7162 1.0000\n O O1 1.0000 0.8267 0.6382 0.3982 1.0000\n O O2 1.0000 0.1733 0.3618 0.3982 1.0000\n O O3 1.0000 0.6382 0.8267 0.6018 1.0000\n O O4 1.0000 0.3618 0.1733 0.6018 1.0000\n O O5 1.0000 0.6660 0.8571 0.1037 1.0000\n O O6 1.0000 0.3340 0.1429 0.1037 1.0000\n O O7 1.0000 0.8571 0.6660 0.8963 1.0000\n O O8 1.0000 0.1429 0.3340 0.8963 1.0000\n O O9 1.0000 0.7341 0.2659 0.5000 1.0000\n O O10 1.0000 0.2659 0.7341 0.5000 1.0000\n O O11 1.0000 0.7646 0.2354 0.0000 1.0000\n O O12 1.0000 0.2354 0.7646 0.0000 1.0000\n O O13 1.0000 0.4967 0.6949 0.2847 1.0000\n O O14 1.0000 0.5033 0.3051 0.2847 1.0000\n O O15 1.0000 0.6949 0.4967 0.7153 1.0000\n O O16 1.0000 0.3051 0.5033 0.7153 1.0000\n O O17 1.0000 0.0018 0.8022 0.2201 1.0000\n O O18 1.0000 0.9982 0.1978 0.2201 1.0000\n O O19 1.0000 0.8022 0.0018 0.7799 1.0000\n O O20 1.0000 0.1978 0.9982 0.7799 1.0000\n At At1 1.0000 0.3285 0.7753 0.2448 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 8 and 7 that are 2.4800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Tb2HfAl9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2HfAl9\n_chemical_formula_sum 'Tb2 Hf1 Al9'\n_cell_volume 224.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.3286 1\n Tb Tb1 1 0.0000 0.0000 0.6714 1\n Hf Hf2 1 0.0000 0.0000 0.0000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Al Al4 1 0.5000 0.5000 0.3322 1\n Al Al5 1 0.5000 0.5000 0.6678 1\n Al Al6 1 0.5000 0.0000 0.1579 1\n Al Al7 1 0.5000 0.0000 0.5000 1\n Al Al8 1 0.5000 0.0000 0.8421 1\n Al Al9 1 0.0000 0.5000 0.1579 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.0000 0.5000 0.8421 1\n", + "output": "data_image0\n_chemical_formula_structural Tb2HfAl9Ni\n_chemical_formula_sum \"Tb2 Hf1 Al9 Ni1\"\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.0000 0.3286 1.0000\n Tb Tb2 1.0000 0.0000 0.0000 0.6714 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.3322 1.0000\n Al Al3 1.0000 0.5000 0.5000 0.6678 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.1579 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.0000 0.8421 1.0000\n Al Al7 1.0000 0.0000 0.5000 0.1579 1.0000\n Al Al8 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al9 1.0000 0.0000 0.5000 0.8421 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.6452 1.0000\n" + }, + { + "action_prompt": "Insert Cn between atoms at indices 4 and 9 that are 0.8500 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Tb(MnAl)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(MnAl)6\n_chemical_formula_sum 'Tb1 Mn6 Al6'\n_cell_volume 186.5418\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.0000 1\n Mn Mn3 1 0.0000 0.5000 0.0000 1\n Mn Mn4 1 0.0000 0.0000 0.5000 1\n Mn Mn5 1 0.7637 0.5000 0.2637 1\n Mn Mn6 1 0.2363 0.5000 0.7363 1\n Al Al7 1 0.6530 0.6530 0.0000 1\n Al Al8 1 0.3470 0.3470 0.0000 1\n Al Al9 1 0.3388 0.0000 0.3388 1\n Al Al10 1 0.6612 0.0000 0.6612 1\n Al Al11 1 0.1970 0.6970 0.5000 1\n Al Al12 1 0.8030 0.3030 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural TbMn6Al6Cn\n_chemical_formula_sum \"Tb1 Mn6 Al6 Cn1\"\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn4 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn5 1.0000 0.7637 0.5000 0.2637 1.0000\n Mn Mn6 1.0000 0.2363 0.5000 0.7363 1.0000\n Al Al1 1.0000 0.6530 0.6530 0.0000 1.0000\n Al Al2 1.0000 0.3470 0.3470 0.0000 1.0000\n Al Al3 1.0000 0.3388 0.0000 0.3388 1.0000\n Al Al4 1.0000 0.6612 0.0000 0.6612 1.0000\n Al Al5 1.0000 0.1970 0.6970 0.5000 1.0000\n Al Al6 1.0000 0.8030 0.3030 0.5000 1.0000\n Cn Cn1 1.0000 0.1087 1.0000 0.4483 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 2 and 1 that are 1.8900 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_SrPr3CrNiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPr3CrNiO8\n_chemical_formula_sum 'Sr1 Pr3 Cr1 Ni1 O8'\n_cell_volume 188.5980\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1428 0.8572 0.5000 1\n Pr Pr1 1 0.6364 0.3636 0.0000 1\n Pr Pr2 1 0.3613 0.6387 0.0000 1\n Pr Pr3 1 0.8643 0.1357 0.5000 1\n Cr Cr4 1 0.5007 0.4993 0.5000 1\n Ni Ni5 1 0.0031 0.9969 0.0000 1\n O O6 1 0.7414 0.7494 0.2476 1\n O O7 1 0.2506 0.2586 0.7524 1\n O O8 1 0.7414 0.7494 0.7524 1\n O O9 1 0.2506 0.2586 0.2476 1\n O O10 1 0.8218 0.1782 0.0000 1\n O O11 1 0.3366 0.6634 0.5000 1\n O O12 1 0.1762 0.8238 0.0000 1\n O O13 1 0.6725 0.3275 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural SrPr3CrNiO8Pm\n_chemical_formula_sum \"Sr1 Pr3 Cr1 Ni1 O8 Pm1\"\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1428 0.8572 0.5000 1.0000\n Pr Pr1 1.0000 0.6364 0.3636 0.0000 1.0000\n Pr Pr2 1.0000 0.3613 0.6387 0.0000 1.0000\n Pr Pr3 1.0000 0.8643 0.1357 0.5000 1.0000\n Cr Cr1 1.0000 0.5007 0.4993 0.5000 1.0000\n Ni Ni1 1.0000 0.0031 0.9969 0.0000 1.0000\n O O1 1.0000 0.7414 0.7494 0.2476 1.0000\n O O2 1.0000 0.2506 0.2586 0.7524 1.0000\n O O3 1.0000 0.7414 0.7494 0.7524 1.0000\n O O4 1.0000 0.2506 0.2586 0.2476 1.0000\n O O5 1.0000 0.8218 0.1782 0.0000 1.0000\n O O6 1.0000 0.3366 0.6634 0.5000 1.0000\n O O7 1.0000 0.1762 0.8238 0.0000 1.0000\n O O8 1.0000 0.6725 0.3275 0.5000 1.0000\n Pm Pm1 1.0000 0.5131 0.4869 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 0 and 19 that are 1.8200 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr4HfTi3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4HfTi3O12\n_chemical_formula_sum 'Sr4 Hf1 Ti3 O12'\n_cell_volume 255.5374\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6143 0.8708 0.5000 1\n Sr Sr1 1 0.8708 0.6143 0.5000 1\n Sr Sr2 1 0.1292 0.3857 0.5000 1\n Sr Sr3 1 0.3857 0.1292 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Ti Ti5 1 0.2506 0.7494 0.0000 1\n Ti Ti6 1 0.5000 0.5000 0.0000 1\n Ti Ti7 1 0.7494 0.2506 0.0000 1\n O O8 1 0.3750 0.6250 0.0000 1\n O O9 1 0.6250 0.3750 0.0000 1\n O O10 1 0.8700 0.1300 0.0000 1\n O O11 1 0.1300 0.8700 0.0000 1\n O O12 1 0.5000 0.0000 0.0000 1\n O O13 1 0.7419 0.7419 0.0000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.2581 0.2581 0.0000 1\n O O16 1 0.2527 0.7473 0.5000 1\n O O17 1 0.5000 0.5000 0.5000 1\n O O18 1 0.7473 0.2527 0.5000 1\n O O19 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4HfTi3O12Se\n_chemical_formula_sum \"Sr4 Hf1 Ti3 O12 Se1\"\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6143 0.8708 0.5000 1.0000\n Sr Sr2 1.0000 0.8708 0.6143 0.5000 1.0000\n Sr Sr3 1.0000 0.1292 0.3857 0.5000 1.0000\n Sr Sr4 1.0000 0.3857 0.1292 0.5000 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti1 1.0000 0.2506 0.7494 0.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.7494 0.2506 0.0000 1.0000\n O O1 1.0000 0.3750 0.6250 0.0000 1.0000\n O O2 1.0000 0.6250 0.3750 0.0000 1.0000\n O O3 1.0000 0.8700 0.1300 0.0000 1.0000\n O O4 1.0000 0.1300 0.8700 0.0000 1.0000\n O O5 1.0000 0.5000 0.0000 0.0000 1.0000\n O O6 1.0000 0.7419 0.7419 0.0000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.2581 0.2581 0.0000 1.0000\n O O9 1.0000 0.2527 0.7473 0.5000 1.0000\n O O10 1.0000 0.5000 0.5000 0.5000 1.0000\n O O11 1.0000 0.7473 0.2527 0.5000 1.0000\n O O12 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.4364 0.6187 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 34 and 4 that are 2.2000 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr8Fe4Co4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr8Fe4Co4O23\n_chemical_formula_sum 'Sr8 Fe4 Co4 O23'\n_cell_volume 474.9257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.2577 0.2577 1\n Sr Sr1 1 0.0000 0.7423 0.7423 1\n Sr Sr2 1 0.7423 0.0000 0.7423 1\n Sr Sr3 1 0.2577 0.0000 0.2577 1\n Sr Sr4 1 0.5000 0.7538 0.2538 1\n Sr Sr5 1 0.5000 0.2462 0.7462 1\n Sr Sr6 1 0.2462 0.5000 0.7462 1\n Sr Sr7 1 0.7538 0.5000 0.2538 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.5000 1\n Fe Fe10 1 0.5000 0.0000 0.0000 1\n Fe Fe11 1 0.0000 0.5000 0.0000 1\n Co Co12 1 0.7410 0.7410 0.0000 1\n Co Co13 1 0.2590 0.2590 0.0000 1\n Co Co14 1 0.7500 0.2500 0.5000 1\n Co Co15 1 0.2500 0.7500 0.5000 1\n O O16 1 0.8951 0.8951 0.2354 1\n O O17 1 0.6598 0.6598 0.7646 1\n O O18 1 0.6598 0.8951 0.0000 1\n O O19 1 0.8951 0.6598 0.0000 1\n O O20 1 0.1049 0.1049 0.7646 1\n O O21 1 0.3402 0.3402 0.2354 1\n O O22 1 0.3402 0.1049 0.0000 1\n O O23 1 0.1049 0.3402 0.0000 1\n O O24 1 0.7381 0.7381 0.4763 1\n O O25 1 0.2619 0.2619 0.5237 1\n O O26 1 0.2619 0.7381 0.0000 1\n O O27 1 0.7381 0.2619 0.0000 1\n O O28 1 0.3736 0.8736 0.7471 1\n O O29 1 0.1264 0.6264 0.2529 1\n O O30 1 0.1264 0.8736 0.5000 1\n O O31 1 0.3736 0.6264 0.5000 1\n O O32 1 0.6264 0.3736 0.5000 1\n O O33 1 0.8736 0.1264 0.5000 1\n O O34 1 0.8736 0.3736 0.7471 1\n O O35 1 0.6264 0.1264 0.2529 1\n O O36 1 0.5000 0.5000 0.0000 1\n O O37 1 0.0000 0.5000 0.5000 1\n O O38 1 0.5000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Fe4Co4O23Th\n_chemical_formula_sum \"Sr8 Fe4 Co4 O23 Th1\"\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0000 0.2577 0.2577 1.0000\n Sr Sr2 1.0000 0.0000 0.7423 0.7423 1.0000\n Sr Sr3 1.0000 0.7423 0.0000 0.7423 1.0000\n Sr Sr4 1.0000 0.2577 0.0000 0.2577 1.0000\n Sr Sr5 1.0000 0.5000 0.7538 0.2538 1.0000\n Sr Sr6 1.0000 0.5000 0.2462 0.7462 1.0000\n Sr Sr7 1.0000 0.2462 0.5000 0.7462 1.0000\n Sr Sr8 1.0000 0.7538 0.5000 0.2538 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.7410 0.7410 0.0000 1.0000\n Co Co2 1.0000 0.2590 0.2590 0.0000 1.0000\n Co Co3 1.0000 0.7500 0.2500 0.5000 1.0000\n Co Co4 1.0000 0.2500 0.7500 0.5000 1.0000\n O O1 1.0000 0.8951 0.8951 0.2354 1.0000\n O O2 1.0000 0.6598 0.6598 0.7646 1.0000\n O O3 1.0000 0.6598 0.8951 0.0000 1.0000\n O O4 1.0000 0.8951 0.6598 0.0000 1.0000\n O O5 1.0000 0.1049 0.1049 0.7646 1.0000\n O O6 1.0000 0.3402 0.3402 0.2354 1.0000\n O O7 1.0000 0.3402 0.1049 0.0000 1.0000\n O O8 1.0000 0.1049 0.3402 0.0000 1.0000\n O O9 1.0000 0.7381 0.7381 0.4763 1.0000\n O O10 1.0000 0.2619 0.2619 0.5237 1.0000\n O O11 1.0000 0.2619 0.7381 0.0000 1.0000\n O O12 1.0000 0.7381 0.2619 0.0000 1.0000\n O O13 1.0000 0.3736 0.8736 0.7471 1.0000\n O O14 1.0000 0.1264 0.6264 0.2529 1.0000\n O O15 1.0000 0.1264 0.8736 0.5000 1.0000\n O O16 1.0000 0.3736 0.6264 0.5000 1.0000\n O O17 1.0000 0.6264 0.3736 0.5000 1.0000\n O O18 1.0000 0.8736 0.1264 0.5000 1.0000\n O O19 1.0000 0.8736 0.3736 0.7471 1.0000\n O O20 1.0000 0.6264 0.1264 0.2529 1.0000\n O O21 1.0000 0.5000 0.5000 0.0000 1.0000\n O O22 1.0000 0.0000 0.5000 0.5000 1.0000\n O O23 1.0000 0.5000 0.0000 0.5000 1.0000\n Th Th1 1.0000 0.7611 0.4881 0.5985 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 7 and 0 that are 9.9200 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_SnTe(PbS)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnTe(PbS)4\n_chemical_formula_sum 'Sn1 Te1 Pb4 S4'\n_cell_volume 280.7700\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5949 0.5949 0.5949 1\n Te Te1 1 0.2981 0.2981 0.2981 1\n Pb Pb2 1 0.0040 0.0040 0.0040 1\n Pb Pb3 1 0.4017 0.4017 0.4017 1\n Pb Pb4 1 0.8001 0.8001 0.8001 1\n Pb Pb5 1 0.1988 0.1988 0.1988 1\n S S6 1 0.7022 0.7022 0.7022 1\n S S7 1 0.1007 0.1007 0.1007 1\n S S8 1 0.5002 0.5002 0.5002 1\n S S9 1 0.8995 0.8995 0.8995 1\n", + "output": "data_image0\n_chemical_formula_structural SnTePb4S4Db\n_chemical_formula_sum \"Sn1 Te1 Pb4 S4 Db1\"\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.5949 0.5949 0.5949 1.0000\n Te Te1 1.0000 0.2981 0.2981 0.2981 1.0000\n Pb Pb1 1.0000 0.0040 0.0040 0.0040 1.0000\n Pb Pb2 1.0000 0.4017 0.4017 0.4017 1.0000\n Pb Pb3 1.0000 0.8001 0.8001 0.8001 1.0000\n Pb Pb4 1.0000 0.1988 0.1988 0.1988 1.0000\n S S1 1.0000 0.7022 0.7022 0.7022 1.0000\n S S2 1.0000 0.1007 0.1007 0.1007 1.0000\n S S3 1.0000 0.5002 0.5002 0.5002 1.0000\n S S4 1.0000 0.8995 0.8995 0.8995 1.0000\n Db Db1 1.0000 0.2907 0.2907 0.2907 1.0000\n" + }, + { + "action_prompt": "Insert Pu between atoms at indices 1 and 9 that are 2.7300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_SmEuB12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmEuB12\n_chemical_formula_sum 'Sm1 Eu1 B12'\n_cell_volume 141.0064\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5000 0.5000 0.5000 1\n Eu Eu1 1 -0.0000 0.0000 0.0000 1\n B B2 1 0.8998 0.6002 0.6002 1\n B B3 1 0.3998 0.1002 0.1002 1\n B B4 1 0.8998 0.8998 0.6002 1\n B B5 1 0.3998 0.3998 0.1002 1\n B B6 1 0.6002 0.8998 0.6002 1\n B B7 1 0.1002 0.3998 0.1002 1\n B B8 1 0.6002 0.6002 0.8998 1\n B B9 1 0.1002 0.1002 0.3998 1\n B B10 1 0.8998 0.6002 0.8998 1\n B B11 1 0.3998 0.1002 0.3998 1\n B B12 1 0.6002 0.8998 0.8998 1\n B B13 1 0.1002 0.3998 0.3998 1\n", + "output": "data_image0\n_chemical_formula_structural SmEuB12Pu\n_chemical_formula_sum \"Sm1 Eu1 B12 Pu1\"\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.8998 0.6002 0.6002 1.0000\n B B2 1.0000 0.3998 0.1002 0.1002 1.0000\n B B3 1.0000 0.8998 0.8998 0.6002 1.0000\n B B4 1.0000 0.3998 0.3998 0.1002 1.0000\n B B5 1.0000 0.6002 0.8998 0.6002 1.0000\n B B6 1.0000 0.1002 0.3998 0.1002 1.0000\n B B7 1.0000 0.6002 0.6002 0.8998 1.0000\n B B8 1.0000 0.1002 0.1002 0.3998 1.0000\n B B9 1.0000 0.8998 0.6002 0.8998 1.0000\n B B10 1.0000 0.3998 0.1002 0.3998 1.0000\n B B11 1.0000 0.6002 0.8998 0.8998 1.0000\n B B12 1.0000 0.1002 0.3998 0.3998 1.0000\n Pu Pu1 1.0000 0.0900 0.0900 0.3592 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 11 and 6 that are 4.3900 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Re3HgO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3HgO9\n_chemical_formula_sum 'Re3 Hg1 O9'\n_cell_volume 181.6406\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.5000 0.5000 0.4963 1\n Re Re1 1 0.5000 0.0000 0.4963 1\n Re Re2 1 0.0000 0.5000 0.4963 1\n Hg Hg3 1 0.0000 0.0000 0.7440 1\n O O4 1 0.5748 0.7874 0.5017 1\n O O5 1 0.2126 0.7874 0.5017 1\n O O6 1 0.2126 0.4252 0.5017 1\n O O7 1 0.7874 0.5748 0.5017 1\n O O8 1 0.7874 0.2126 0.5017 1\n O O9 1 0.4252 0.2126 0.5017 1\n O O10 1 0.5000 0.5000 0.9984 1\n O O11 1 0.5000 0.0000 0.9984 1\n O O12 1 0.0000 0.5000 0.9984 1\n", + "output": "data_image0\n_chemical_formula_structural Re3HgO9Nd\n_chemical_formula_sum \"Re3 Hg1 O9 Nd1\"\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.5000 0.5000 0.4963 1.0000\n Re Re2 1.0000 0.5000 0.0000 0.4963 1.0000\n Re Re3 1.0000 0.0000 0.5000 0.4963 1.0000\n Hg Hg1 1.0000 0.0000 0.0000 0.7440 1.0000\n O O1 1.0000 0.5748 0.7874 0.5017 1.0000\n O O2 1.0000 0.2126 0.7874 0.5017 1.0000\n O O3 1.0000 0.2126 0.4252 0.5017 1.0000\n O O4 1.0000 0.7874 0.5748 0.5017 1.0000\n O O5 1.0000 0.7874 0.2126 0.5017 1.0000\n O O6 1.0000 0.4252 0.2126 0.5017 1.0000\n O O7 1.0000 0.5000 0.5000 0.9984 1.0000\n O O8 1.0000 0.5000 0.0000 0.9984 1.0000\n O O9 1.0000 0.0000 0.5000 0.9984 1.0000\n Nd Nd1 1.0000 0.2470 0.3744 0.5611 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 0 and 13 that are 0.9800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_RbSO3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSO3F\n_chemical_formula_sum 'Rb4 S4 O12 F4'\n_cell_volume 437.5935\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.3420 0.8250 1\n Rb Rb1 1 0.2500 0.1580 0.3250 1\n Rb Rb2 1 0.7500 0.6580 0.1750 1\n Rb Rb3 1 0.7500 0.8420 0.6750 1\n S S4 1 0.2500 0.8020 0.9390 1\n S S5 1 0.2500 0.6980 0.4390 1\n S S6 1 0.7500 0.1980 0.0610 1\n S S7 1 0.7500 0.3020 0.5610 1\n O O8 1 0.0532 0.7055 0.9119 1\n O O9 1 0.4468 0.7945 0.4119 1\n O O10 1 0.5532 0.2945 0.0881 1\n O O11 1 0.9468 0.2055 0.5881 1\n O O12 1 0.9468 0.2945 0.0881 1\n O O13 1 0.5532 0.2055 0.5881 1\n O O14 1 0.4468 0.7055 0.9119 1\n O O15 1 0.0532 0.7945 0.4119 1\n O O16 1 0.2500 0.9126 0.0673 1\n O O17 1 0.2500 0.5874 0.5673 1\n O O18 1 0.7500 0.0874 0.9327 1\n O O19 1 0.7500 0.4126 0.4327 1\n F F20 1 0.2500 0.9420 0.8003 1\n F F21 1 0.2500 0.5580 0.3003 1\n F F22 1 0.7500 0.0580 0.1997 1\n F F23 1 0.7500 0.4420 0.6997 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4S4O12F4Hg\n_chemical_formula_sum \"Rb4 S4 O12 F4 Hg1\"\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.3420 0.8250 1.0000\n Rb Rb2 1.0000 0.2500 0.1580 0.3250 1.0000\n Rb Rb3 1.0000 0.7500 0.6580 0.1750 1.0000\n Rb Rb4 1.0000 0.7500 0.8420 0.6750 1.0000\n S S1 1.0000 0.2500 0.8020 0.9390 1.0000\n S S2 1.0000 0.2500 0.6980 0.4390 1.0000\n S S3 1.0000 0.7500 0.1980 0.0610 1.0000\n S S4 1.0000 0.7500 0.3020 0.5610 1.0000\n O O1 1.0000 0.0532 0.7055 0.9119 1.0000\n O O2 1.0000 0.4468 0.7945 0.4119 1.0000\n O O3 1.0000 0.5532 0.2945 0.0881 1.0000\n O O4 1.0000 0.9468 0.2055 0.5881 1.0000\n O O5 1.0000 0.9468 0.2945 0.0881 1.0000\n O O6 1.0000 0.5532 0.2055 0.5881 1.0000\n O O7 1.0000 0.4468 0.7055 0.9119 1.0000\n O O8 1.0000 0.0532 0.7945 0.4119 1.0000\n O O9 1.0000 0.2500 0.9126 0.0673 1.0000\n O O10 1.0000 0.2500 0.5874 0.5673 1.0000\n O O11 1.0000 0.7500 0.0874 0.9327 1.0000\n O O12 1.0000 0.7500 0.4126 0.4327 1.0000\n F F1 1.0000 0.2500 0.9420 0.8003 1.0000\n F F2 1.0000 0.2500 0.5580 0.3003 1.0000\n F F3 1.0000 0.7500 0.0580 0.1997 1.0000\n F F4 1.0000 0.7500 0.4420 0.6997 1.0000\n Hg Hg1 1.0000 0.3470 0.2984 0.7492 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 13 and 1 that are 3.3200 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_RbSNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSNO\n_chemical_formula_sum 'Rb4 S4 N4 O4'\n_cell_volume 426.6509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2492 0.3570 0.6422 1\n Rb Rb1 1 0.2508 0.1430 0.1422 1\n Rb Rb2 1 0.7492 0.6430 0.3578 1\n Rb Rb3 1 0.7508 0.8570 0.8578 1\n S S4 1 0.2477 0.8371 0.6089 1\n S S5 1 0.2523 0.6629 0.1089 1\n S S6 1 0.7477 0.1629 0.3911 1\n S S7 1 0.7523 0.3371 0.8911 1\n N N8 1 0.0565 0.7397 0.6092 1\n N N9 1 0.4435 0.7603 0.1092 1\n N N10 1 0.5565 0.2603 0.3908 1\n N N11 1 0.9435 0.2397 0.8908 1\n O O12 1 0.9465 0.2601 0.3900 1\n O O13 1 0.5535 0.2399 0.8900 1\n O O14 1 0.4465 0.7399 0.6100 1\n O O15 1 0.0535 0.7601 0.1100 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4S4N4O4Si\n_chemical_formula_sum \"Rb4 S4 N4 O4 Si1\"\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2492 0.3570 0.6422 1.0000\n Rb Rb2 1.0000 0.2508 0.1430 0.1422 1.0000\n Rb Rb3 1.0000 0.7492 0.6430 0.3578 1.0000\n Rb Rb4 1.0000 0.7508 0.8570 0.8578 1.0000\n S S1 1.0000 0.2477 0.8371 0.6089 1.0000\n S S2 1.0000 0.2523 0.6629 0.1089 1.0000\n S S3 1.0000 0.7477 0.1629 0.3911 1.0000\n S S4 1.0000 0.7523 0.3371 0.8911 1.0000\n N N1 1.0000 0.0565 0.7397 0.6092 1.0000\n N N2 1.0000 0.4435 0.7603 0.1092 1.0000\n N N3 1.0000 0.5565 0.2603 0.3908 1.0000\n N N4 1.0000 0.9435 0.2397 0.8908 1.0000\n O O1 1.0000 0.9465 0.2601 0.3900 1.0000\n O O2 1.0000 0.5535 0.2399 0.8900 1.0000\n O O3 1.0000 0.4465 0.7399 0.6100 1.0000\n O O4 1.0000 0.0535 0.7601 0.1100 1.0000\n Si Si1 1.0000 0.4016 0.1913 0.5147 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 17 and 4 that are 3.0500 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr6Ge3Se14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr6Ge3Se14\n_chemical_formula_sum 'Pr6 Ge3 Se14'\n_cell_volume 609.9783\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3097 0.1040 0.7554 1\n Pr Pr1 1 0.7943 0.6903 0.7554 1\n Pr Pr2 1 0.8960 0.2057 0.7554 1\n Pr Pr3 1 0.0250 0.5630 0.2494 1\n Pr Pr4 1 0.5380 0.9750 0.2494 1\n Pr Pr5 1 0.4370 0.4620 0.2494 1\n Ge Ge6 1 -0.0000 0.0000 0.1710 1\n Ge Ge7 1 0.3333 0.6667 0.6636 1\n Ge Ge8 1 0.6667 0.3333 0.5169 1\n Se Se9 1 0.0000 -0.0000 0.5508 1\n Se Se10 1 0.3334 0.6667 0.0441 1\n Se Se11 1 0.1485 0.2308 0.0140 1\n Se Se12 1 0.0823 0.8515 0.0140 1\n Se Se13 1 0.7692 0.9177 0.0140 1\n Se Se14 1 0.1845 0.4359 0.5080 1\n Se Se15 1 0.2514 0.8156 0.5080 1\n Se Se16 1 0.5641 0.7486 0.5080 1\n Se Se17 1 0.4125 0.1721 0.2785 1\n Se Se18 1 0.7595 0.5875 0.2785 1\n Se Se19 1 0.8279 0.2404 0.2786 1\n Se Se20 1 0.9232 0.4991 0.7672 1\n Se Se21 1 0.5759 0.0768 0.7671 1\n Se Se22 1 0.5009 0.4241 0.7672 1\n", + "output": "data_image0\n_chemical_formula_structural Pr6Ge3Se14Bk\n_chemical_formula_sum \"Pr6 Ge3 Se14 Bk1\"\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3097 0.1040 0.7554 1.0000\n Pr Pr2 1.0000 0.7943 0.6903 0.7554 1.0000\n Pr Pr3 1.0000 0.8960 0.2057 0.7554 1.0000\n Pr Pr4 1.0000 0.0250 0.5630 0.2494 1.0000\n Pr Pr5 1.0000 0.5380 0.9750 0.2494 1.0000\n Pr Pr6 1.0000 0.4370 0.4620 0.2494 1.0000\n Ge Ge1 1.0000 1.0000 0.0000 0.1710 1.0000\n Ge Ge2 1.0000 0.3333 0.6667 0.6636 1.0000\n Ge Ge3 1.0000 0.6667 0.3333 0.5169 1.0000\n Se Se1 1.0000 0.0000 1.0000 0.5508 1.0000\n Se Se2 1.0000 0.3334 0.6667 0.0441 1.0000\n Se Se3 1.0000 0.1485 0.2308 0.0140 1.0000\n Se Se4 1.0000 0.0823 0.8515 0.0140 1.0000\n Se Se5 1.0000 0.7692 0.9177 0.0140 1.0000\n Se Se6 1.0000 0.1845 0.4359 0.5080 1.0000\n Se Se7 1.0000 0.2514 0.8156 0.5080 1.0000\n Se Se8 1.0000 0.5641 0.7486 0.5080 1.0000\n Se Se9 1.0000 0.4125 0.1721 0.2785 1.0000\n Se Se10 1.0000 0.7595 0.5875 0.2785 1.0000\n Se Se11 1.0000 0.8279 0.2404 0.2786 1.0000\n Se Se12 1.0000 0.9232 0.4991 0.7672 1.0000\n Se Se13 1.0000 0.5759 0.0768 0.7671 1.0000\n Se Se14 1.0000 0.5009 0.4241 0.7672 1.0000\n Bk Bk1 1.0000 0.4601 0.4763 0.2675 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 3 and 4 that are 3.6400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2MnRhO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2MnRhO6\n_chemical_formula_sum 'Pr4 Mn2 Rh2 O12'\n_cell_volume 253.3690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5669 0.7290 0.7511 1\n Pr Pr1 1 0.0669 0.2710 0.7489 1\n Pr Pr2 1 0.4331 0.2710 0.2489 1\n Pr Pr3 1 0.9331 0.7290 0.2511 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.0000 0.0000 0.5000 1\n Rh Rh6 1 0.5000 0.5000 0.5000 1\n Rh Rh7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.7970 0.2477 0.9497 1\n O O9 1 0.2970 0.7523 0.5503 1\n O O10 1 0.2012 0.3536 0.4516 1\n O O11 1 0.7012 0.6464 0.0484 1\n O O12 1 0.2030 0.7523 0.0503 1\n O O13 1 0.7030 0.2477 0.4497 1\n O O14 1 0.7988 0.6464 0.5484 1\n O O15 1 0.2988 0.3536 0.9516 1\n O O16 1 0.9674 0.8567 0.7452 1\n O O17 1 0.4674 0.1433 0.7548 1\n O O18 1 0.0326 0.1433 0.2548 1\n O O19 1 0.5326 0.8567 0.2452 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Mn2Rh2O13\n_chemical_formula_sum \"Pr4 Mn2 Rh2 O13\"\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.5669 0.7290 0.7511 1.0000\n Pr Pr2 1.0000 0.0669 0.2710 0.7489 1.0000\n Pr Pr3 1.0000 0.4331 0.2710 0.2489 1.0000\n Pr Pr4 1.0000 0.9331 0.7290 0.2511 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh1 1.0000 0.5000 0.5000 0.5000 1.0000\n Rh Rh2 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7970 0.2477 0.9497 1.0000\n O O2 1.0000 0.2970 0.7523 0.5503 1.0000\n O O3 1.0000 0.2012 0.3536 0.4516 1.0000\n O O4 1.0000 0.7012 0.6464 0.0484 1.0000\n O O5 1.0000 0.2030 0.7523 0.0503 1.0000\n O O6 1.0000 0.7030 0.2477 0.4497 1.0000\n O O7 1.0000 0.7988 0.6464 0.5484 1.0000\n O O8 1.0000 0.2988 0.3536 0.9516 1.0000\n O O9 1.0000 0.9674 0.8567 0.7452 1.0000\n O O10 1.0000 0.4674 0.1433 0.7548 1.0000\n O O11 1.0000 0.0326 0.1433 0.2548 1.0000\n O O12 1.0000 0.5326 0.8567 0.2452 1.0000\n O O13 1.0000 0.6828 0.3077 0.1060 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 20 and 23 that are 1.3900 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb3(Cr5Se8)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3(Cr5Se8)4\n_chemical_formula_sum 'Rb3 Cr20 Se32'\n_cell_volume 1233.8062\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2318 0.7317 0.7319 1\n Rb Rb1 1 0.5000 0.0000 0.0000 1\n Rb Rb2 1 0.7682 0.2683 0.2681 1\n Cr Cr3 1 0.7937 0.6093 0.1293 1\n Cr Cr4 1 0.0429 0.8589 0.3786 1\n Cr Cr5 1 0.2921 0.1073 0.6272 1\n Cr Cr6 1 0.5432 0.3585 0.8781 1\n Cr Cr7 1 0.9571 0.1411 0.6214 1\n Cr Cr8 1 0.2063 0.3907 0.8707 1\n Cr Cr9 1 0.4568 0.6415 0.1219 1\n Cr Cr10 1 0.7079 0.8927 0.3728 1\n Cr Cr11 1 0.3742 0.8745 0.3758 1\n Cr Cr12 1 0.6258 0.1255 0.6242 1\n Cr Cr13 1 0.8756 0.3753 0.8743 1\n Cr Cr14 1 0.1244 0.6247 0.1257 1\n Cr Cr15 1 0.4125 0.3224 0.4862 1\n Cr Cr16 1 0.6625 0.5711 0.7356 1\n Cr Cr17 1 0.9112 0.8207 0.9852 1\n Cr Cr18 1 0.1617 0.0710 0.2358 1\n Cr Cr19 1 0.3375 0.4289 0.2644 1\n Cr Cr20 1 0.5875 0.6776 0.5138 1\n Cr Cr21 1 0.8383 0.9290 0.7642 1\n Cr Cr22 1 0.0888 0.1793 0.0148 1\n Se Se23 1 0.3439 0.5005 0.4917 1\n Se Se24 1 0.5938 0.7508 0.7418 1\n Se Se25 1 0.8443 0.0015 0.9923 1\n Se Se26 1 0.0945 0.2506 0.2420 1\n Se Se27 1 0.4062 0.2492 0.2582 1\n Se Se28 1 0.6561 0.4995 0.5083 1\n Se Se29 1 0.9055 0.7494 0.7580 1\n Se Se30 1 0.1557 0.9985 0.0077 1\n Se Se31 1 0.0684 0.3928 0.7234 1\n Se Se32 1 0.3186 0.6443 0.9736 1\n Se Se33 1 0.5701 0.8957 0.2249 1\n Se Se34 1 0.8205 0.1449 0.4754 1\n Se Se35 1 0.6814 0.3557 0.0264 1\n Se Se36 1 0.9316 0.6072 0.2766 1\n Se Se37 1 0.1795 0.8551 0.5246 1\n Se Se38 1 0.4299 0.1043 0.7751 1\n Se Se39 1 0.2655 0.6161 0.2718 1\n Se Se40 1 0.5155 0.8664 0.5219 1\n Se Se41 1 0.7656 0.1163 0.7718 1\n Se Se42 1 0.0159 0.3663 0.0216 1\n Se Se43 1 0.4845 0.1336 0.4781 1\n Se Se44 1 0.7345 0.3839 0.7282 1\n Se Se45 1 0.9841 0.6337 0.9784 1\n Se Se46 1 0.2344 0.8837 0.2282 1\n Se Se47 1 0.5953 0.6181 0.2738 1\n Se Se48 1 0.8455 0.8675 0.5238 1\n Se Se49 1 0.0956 0.1176 0.7736 1\n Se Se50 1 0.3457 0.3683 0.0241 1\n Se Se51 1 0.1545 0.1325 0.4762 1\n Se Se52 1 0.4047 0.3819 0.7262 1\n Se Se53 1 0.6543 0.6317 0.9759 1\n Se Se54 1 0.9044 0.8824 0.2264 1\n", + "output": "data_image0\n_chemical_formula_structural Rb3Cr20Se32O\n_chemical_formula_sum \"Rb3 Cr20 Se32 O1\"\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2318 0.7317 0.7319 1.0000\n Rb Rb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Rb Rb3 1.0000 0.7682 0.2683 0.2681 1.0000\n Cr Cr1 1.0000 0.7937 0.6093 0.1293 1.0000\n Cr Cr2 1.0000 0.0429 0.8589 0.3786 1.0000\n Cr Cr3 1.0000 0.2921 0.1073 0.6272 1.0000\n Cr Cr4 1.0000 0.5432 0.3585 0.8781 1.0000\n Cr Cr5 1.0000 0.9571 0.1411 0.6214 1.0000\n Cr Cr6 1.0000 0.2063 0.3907 0.8707 1.0000\n Cr Cr7 1.0000 0.4568 0.6415 0.1219 1.0000\n Cr Cr8 1.0000 0.7079 0.8927 0.3728 1.0000\n Cr Cr9 1.0000 0.3742 0.8745 0.3758 1.0000\n Cr Cr10 1.0000 0.6258 0.1255 0.6242 1.0000\n Cr Cr11 1.0000 0.8756 0.3753 0.8743 1.0000\n Cr Cr12 1.0000 0.1244 0.6247 0.1257 1.0000\n Cr Cr13 1.0000 0.4125 0.3224 0.4862 1.0000\n Cr Cr14 1.0000 0.6625 0.5711 0.7356 1.0000\n Cr Cr15 1.0000 0.9112 0.8207 0.9852 1.0000\n Cr Cr16 1.0000 0.1617 0.0710 0.2358 1.0000\n Cr Cr17 1.0000 0.3375 0.4289 0.2644 1.0000\n Cr Cr18 1.0000 0.5875 0.6776 0.5138 1.0000\n Cr Cr19 1.0000 0.8383 0.9290 0.7642 1.0000\n Cr Cr20 1.0000 0.0888 0.1793 0.0148 1.0000\n Se Se1 1.0000 0.3439 0.5005 0.4917 1.0000\n Se Se2 1.0000 0.5938 0.7508 0.7418 1.0000\n Se Se3 1.0000 0.8443 0.0015 0.9923 1.0000\n Se Se4 1.0000 0.0945 0.2506 0.2420 1.0000\n Se Se5 1.0000 0.4062 0.2492 0.2582 1.0000\n Se Se6 1.0000 0.6561 0.4995 0.5083 1.0000\n Se Se7 1.0000 0.9055 0.7494 0.7580 1.0000\n Se Se8 1.0000 0.1557 0.9985 0.0077 1.0000\n Se Se9 1.0000 0.0684 0.3928 0.7234 1.0000\n Se Se10 1.0000 0.3186 0.6443 0.9736 1.0000\n Se Se11 1.0000 0.5701 0.8957 0.2249 1.0000\n Se Se12 1.0000 0.8205 0.1449 0.4754 1.0000\n Se Se13 1.0000 0.6814 0.3557 0.0264 1.0000\n Se Se14 1.0000 0.9316 0.6072 0.2766 1.0000\n Se Se15 1.0000 0.1795 0.8551 0.5246 1.0000\n Se Se16 1.0000 0.4299 0.1043 0.7751 1.0000\n Se Se17 1.0000 0.2655 0.6161 0.2718 1.0000\n Se Se18 1.0000 0.5155 0.8664 0.5219 1.0000\n Se Se19 1.0000 0.7656 0.1163 0.7718 1.0000\n Se Se20 1.0000 0.0159 0.3663 0.0216 1.0000\n Se Se21 1.0000 0.4845 0.1336 0.4781 1.0000\n Se Se22 1.0000 0.7345 0.3839 0.7282 1.0000\n Se Se23 1.0000 0.9841 0.6337 0.9784 1.0000\n Se Se24 1.0000 0.2344 0.8837 0.2282 1.0000\n Se Se25 1.0000 0.5953 0.6181 0.2738 1.0000\n Se Se26 1.0000 0.8455 0.8675 0.5238 1.0000\n Se Se27 1.0000 0.0956 0.1176 0.7736 1.0000\n Se Se28 1.0000 0.3457 0.3683 0.0241 1.0000\n Se Se29 1.0000 0.1545 0.1325 0.4762 1.0000\n Se Se30 1.0000 0.4047 0.3819 0.7262 1.0000\n Se Se31 1.0000 0.6543 0.6317 0.9759 1.0000\n Se Se32 1.0000 0.9044 0.8824 0.2264 1.0000\n O O1 1.0000 0.4514 0.5787 0.5015 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 19 and 13 that are 4.2800 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2Fe20Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Fe20Si2C\n_chemical_formula_sum 'Pr2 Fe20 Si2 C1'\n_cell_volume 326.4120\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3742 0.7511 0.2541 1\n Pr Pr1 1 0.6258 0.2489 0.7459 1\n Fe Fe2 1 0.1774 0.5829 0.8253 1\n Fe Fe3 1 0.4344 0.3235 0.0807 1\n Fe Fe4 1 0.2698 0.4196 0.3315 1\n Fe Fe5 1 0.8562 0.8327 0.9177 1\n Fe Fe6 1 0.1909 0.1676 0.4214 1\n Fe Fe7 1 0.4375 0.9195 0.6711 1\n Fe Fe8 1 0.2579 0.6760 0.5774 1\n Fe Fe9 1 0.8572 0.0786 0.1747 1\n Fe Fe10 1 0.8226 0.4171 0.1747 1\n Fe Fe11 1 0.5656 0.6765 0.9193 1\n Fe Fe12 1 0.7302 0.5804 0.6685 1\n Fe Fe13 1 0.1438 0.1673 0.0823 1\n Fe Fe14 1 0.8091 0.8324 0.5786 1\n Fe Fe15 1 0.5625 0.0805 0.3289 1\n Fe Fe16 1 0.7421 0.3240 0.4226 1\n Fe Fe17 1 0.1428 0.9214 0.8253 1\n Fe Fe18 1 0.1231 0.2481 0.7488 1\n Fe Fe19 1 0.8769 0.7519 0.2512 1\n Fe Fe20 1 0.0000 0.5000 0.0000 1\n Fe Fe21 1 0.0000 0.5000 0.5000 1\n Si Si22 1 0.5000 0.0000 0.0000 1\n Si Si23 1 0.0000 0.0000 0.5000 1\n C C24 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2Fe20Si2CMd\n_chemical_formula_sum \"Pr2 Fe20 Si2 C1 Md1\"\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3742 0.7511 0.2541 1.0000\n Pr Pr2 1.0000 0.6258 0.2489 0.7459 1.0000\n Fe Fe1 1.0000 0.1774 0.5829 0.8253 1.0000\n Fe Fe2 1.0000 0.4344 0.3235 0.0807 1.0000\n Fe Fe3 1.0000 0.2698 0.4196 0.3315 1.0000\n Fe Fe4 1.0000 0.8562 0.8327 0.9177 1.0000\n Fe Fe5 1.0000 0.1909 0.1676 0.4214 1.0000\n Fe Fe6 1.0000 0.4375 0.9195 0.6711 1.0000\n Fe Fe7 1.0000 0.2579 0.6760 0.5774 1.0000\n Fe Fe8 1.0000 0.8572 0.0786 0.1747 1.0000\n Fe Fe9 1.0000 0.8226 0.4171 0.1747 1.0000\n Fe Fe10 1.0000 0.5656 0.6765 0.9193 1.0000\n Fe Fe11 1.0000 0.7302 0.5804 0.6685 1.0000\n Fe Fe12 1.0000 0.1438 0.1673 0.0823 1.0000\n Fe Fe13 1.0000 0.8091 0.8324 0.5786 1.0000\n Fe Fe14 1.0000 0.5625 0.0805 0.3289 1.0000\n Fe Fe15 1.0000 0.7421 0.3240 0.4226 1.0000\n Fe Fe16 1.0000 0.1428 0.9214 0.8253 1.0000\n Fe Fe17 1.0000 0.1231 0.2481 0.7488 1.0000\n Fe Fe18 1.0000 0.8769 0.7519 0.2512 1.0000\n Fe Fe19 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.5000 0.0000 0.0000 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.5000 0.5000 0.0000 1.0000\n Md Md1 1.0000 0.4547 0.4153 0.1539 1.0000\n" + }, + { + "action_prompt": "Insert Fm between atoms at indices 7 and 1 that are 1.5600 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd4Zn3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd4Zn3Au5\n_chemical_formula_sum 'Nd4 Zn3 Au5'\n_cell_volume 264.0935\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.5000 0.5044 0.7880 1\n Nd Nd1 1 0.5000 0.0017 0.7175 1\n Nd Nd2 1 0.0000 0.4899 0.2128 1\n Nd Nd3 1 0.0000 0.9941 0.2814 1\n Zn Zn4 1 0.5000 0.6950 0.4196 1\n Zn Zn5 1 0.0000 0.7987 0.9191 1\n Zn Zn6 1 0.0000 0.3109 0.5759 1\n Au Au7 1 0.5000 0.7727 0.0878 1\n Au Au8 1 0.5000 0.2883 0.4303 1\n Au Au9 1 -0.0000 0.2161 0.8930 1\n Au Au10 1 -0.0000 0.7186 0.5868 1\n Au Au11 1 0.5000 0.2097 0.0875 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Zn3Au5Fm\n_chemical_formula_sum \"Nd4 Zn3 Au5 Fm1\"\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.5000 0.5044 0.7880 1.0000\n Nd Nd2 1.0000 0.5000 0.0017 0.7175 1.0000\n Nd Nd3 1.0000 0.0000 0.4899 0.2128 1.0000\n Nd Nd4 1.0000 0.0000 0.9941 0.2814 1.0000\n Zn Zn1 1.0000 0.5000 0.6950 0.4196 1.0000\n Zn Zn2 1.0000 0.0000 0.7987 0.9191 1.0000\n Zn Zn3 1.0000 0.0000 0.3109 0.5759 1.0000\n Au Au1 1.0000 0.5000 0.7727 0.0878 1.0000\n Au Au2 1.0000 0.5000 0.2883 0.4303 1.0000\n Au Au3 1.0000 0.0000 0.2161 0.8930 1.0000\n Au Au4 1.0000 0.0000 0.7186 0.5868 1.0000\n Au Au5 1.0000 0.5000 0.2097 0.0875 1.0000\n Fm Fm1 1.0000 0.5000 0.6114 0.2195 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 8 and 11 that are 3.0000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd2(CoCu)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2(CoCu)5\n_chemical_formula_sum 'Nd2 Co5 Cu5'\n_cell_volume 179.0228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0000 0.5000 0.0000 1\n Nd Nd1 1 0.0000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.3455 1\n Co Co3 1 0.0000 0.0000 0.8357 1\n Co Co4 1 0.0000 0.0000 0.1643 1\n Co Co5 1 0.0000 0.5000 0.6545 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Cu Cu7 1 0.5000 0.0000 0.0000 1\n Cu Cu8 1 0.5000 0.7502 0.2514 1\n Cu Cu9 1 0.5000 0.2498 0.7486 1\n Cu Cu10 1 0.5000 0.2498 0.2514 1\n Cu Cu11 1 0.5000 0.7502 0.7486 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Co5Cu5Yb\n_chemical_formula_sum \"Nd2 Co5 Cu5 Yb1\"\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nd Nd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.3455 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.8357 1.0000\n Co Co3 1.0000 0.0000 0.0000 0.1643 1.0000\n Co Co4 1.0000 0.0000 0.5000 0.6545 1.0000\n Co Co5 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.7502 0.2514 1.0000\n Cu Cu3 1.0000 0.5000 0.2498 0.7486 1.0000\n Cu Cu4 1.0000 0.5000 0.2498 0.2514 1.0000\n Cu Cu5 1.0000 0.5000 0.7502 0.7486 1.0000\n Yb Yb1 1.0000 0.5000 0.7502 0.5974 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 0 and 11 that are 1.4200 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Nb6CdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb6CdS8\n_chemical_formula_sum 'Nb6 Cd1 S8'\n_cell_volume 276.0960\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1137 0.6274 0.2499 1\n Nb Nb1 1 0.5137 0.8863 0.2499 1\n Nb Nb2 1 0.3725 0.4863 0.2499 1\n Nb Nb3 1 0.8863 0.3725 0.7501 1\n Nb Nb4 1 0.4863 0.1137 0.7501 1\n Nb Nb5 1 0.6274 0.5137 0.7501 1\n Cd Cd6 1 0.0000 0.0000 0.5000 1\n S S7 1 0.6667 0.3333 0.2499 1\n S S8 1 0.3333 0.6667 0.7501 1\n S S9 1 0.2873 0.9434 0.2503 1\n S S10 1 0.6561 0.7127 0.2503 1\n S S11 1 0.0566 0.3439 0.2503 1\n S S12 1 0.7127 0.0566 0.7497 1\n S S13 1 0.3439 0.2873 0.7497 1\n S S14 1 0.9434 0.6561 0.7497 1\n", + "output": "data_image0\n_chemical_formula_structural Nb6CdS8Mt\n_chemical_formula_sum \"Nb6 Cd1 S8 Mt1\"\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1137 0.6274 0.2499 1.0000\n Nb Nb2 1.0000 0.5137 0.8863 0.2499 1.0000\n Nb Nb3 1.0000 0.3725 0.4863 0.2499 1.0000\n Nb Nb4 1.0000 0.8863 0.3725 0.7501 1.0000\n Nb Nb5 1.0000 0.4863 0.1137 0.7501 1.0000\n Nb Nb6 1.0000 0.6274 0.5137 0.7501 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n S S1 1.0000 0.6667 0.3333 0.2499 1.0000\n S S2 1.0000 0.3333 0.6667 0.7501 1.0000\n S S3 1.0000 0.2873 0.9434 0.2503 1.0000\n S S4 1.0000 0.6561 0.7127 0.2503 1.0000\n S S5 1.0000 0.0566 0.3439 0.2503 1.0000\n S S6 1.0000 0.7127 0.0566 0.7497 1.0000\n S S7 1.0000 0.3439 0.2873 0.7497 1.0000\n S S8 1.0000 0.9434 0.6561 0.7497 1.0000\n Mt Mt1 1.0000 0.0816 0.4679 0.2501 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 8 and 1 that are 0.9800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ni2N11Cl8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2N11Cl8\n_chemical_formula_sum 'Ni2 N11 Cl8'\n_cell_volume 495.0367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n Ni Ni1 1 0.5000 0.5000 0.5000 1\n N N2 1 0.0000 0.7727 0.0000 1\n N N3 1 0.5000 0.2709 0.5000 1\n N N4 1 0.5000 0.7291 0.5000 1\n N N5 1 0.0000 0.2273 0.0000 1\n N N6 1 0.5000 0.6423 0.0000 1\n N N7 1 0.0000 0.1428 0.5000 1\n N N8 1 0.0000 0.8572 0.5000 1\n N N9 1 0.5000 0.3577 0.0000 1\n N N10 1 0.5000 0.0000 0.0000 1\n N N11 1 0.5000 0.5000 0.0000 1\n N N12 1 0.0000 0.0000 0.5000 1\n Cl Cl13 1 0.2602 0.5000 0.6692 1\n Cl Cl14 1 0.7356 0.0000 0.1629 1\n Cl Cl15 1 0.2644 0.0000 0.8371 1\n Cl Cl16 1 0.7398 0.5000 0.3308 1\n Cl Cl17 1 0.7398 0.5000 0.6692 1\n Cl Cl18 1 0.2644 0.0000 0.1629 1\n Cl Cl19 1 0.7356 0.0000 0.8371 1\n Cl Cl20 1 0.2602 0.5000 0.3308 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2N11Cl8Np\n_chemical_formula_sum \"Ni2 N11 Cl8 Np1\"\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0000 0.7727 0.0000 1.0000\n N N2 1.0000 0.5000 0.2709 0.5000 1.0000\n N N3 1.0000 0.5000 0.7291 0.5000 1.0000\n N N4 1.0000 0.0000 0.2273 0.0000 1.0000\n N N5 1.0000 0.5000 0.6423 0.0000 1.0000\n N N6 1.0000 0.0000 0.1428 0.5000 1.0000\n N N7 1.0000 0.0000 0.8572 0.5000 1.0000\n N N8 1.0000 0.5000 0.3577 0.0000 1.0000\n N N9 1.0000 0.5000 0.0000 0.0000 1.0000\n N N10 1.0000 0.5000 0.5000 0.0000 1.0000\n N N11 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.2602 0.5000 0.6692 1.0000\n Cl Cl2 1.0000 0.7356 0.0000 0.1629 1.0000\n Cl Cl3 1.0000 0.2644 0.0000 0.8371 1.0000\n Cl Cl4 1.0000 0.7398 0.5000 0.3308 1.0000\n Cl Cl5 1.0000 0.7398 0.5000 0.6692 1.0000\n Cl Cl6 1.0000 0.2644 0.0000 0.1629 1.0000\n Cl Cl7 1.0000 0.7356 0.0000 0.8371 1.0000\n Cl Cl8 1.0000 0.2602 0.5000 0.3308 1.0000\n Np Np1 1.0000 0.1131 0.7763 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 3 and 10 that are 2.7400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Nb3IrS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3IrS8\n_chemical_formula_sum 'Nb3 Ir1 S8'\n_cell_volume 243.9322\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.5000 0.5000 0.0000 1\n Nb Nb1 1 0.5000 0.0000 0.0000 1\n Nb Nb2 1 0.0000 0.5000 0.0000 1\n Ir Ir3 1 0.0000 0.0000 0.0000 1\n S S4 1 0.0389 0.0389 0.2468 1\n S S5 1 0.5430 0.5430 0.2478 1\n S S6 1 0.5527 0.0393 0.2461 1\n S S7 1 0.0393 0.5527 0.2461 1\n S S8 1 0.4473 0.9607 0.7539 1\n S S9 1 0.9607 0.4473 0.7539 1\n S S10 1 0.9611 0.9611 0.7532 1\n S S11 1 0.4570 0.4570 0.7522 1\n", + "output": "data_image0\n_chemical_formula_structural Nb3IrS8Lr\n_chemical_formula_sum \"Nb3 Ir1 S8 Lr1\"\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb3 1.0000 0.0000 0.5000 0.0000 1.0000\n Ir Ir1 1.0000 0.0000 0.0000 0.0000 1.0000\n S S1 1.0000 0.0389 0.0389 0.2468 1.0000\n S S2 1.0000 0.5430 0.5430 0.2478 1.0000\n S S3 1.0000 0.5527 0.0393 0.2461 1.0000\n S S4 1.0000 0.0393 0.5527 0.2461 1.0000\n S S5 1.0000 0.4473 0.9607 0.7539 1.0000\n S S6 1.0000 0.9607 0.4473 0.7539 1.0000\n S S7 1.0000 0.9611 0.9611 0.7532 1.0000\n S S8 1.0000 0.4570 0.4570 0.7522 1.0000\n Lr Lr1 1.0000 0.1623 0.1623 0.1272 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 13 and 20 that are 6.1600 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_NaYIrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaYIrO4\n_chemical_formula_sum 'Na3 Y3 Ir3 O12'\n_cell_volume 253.0361\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9815 0.9815 0.0000 1\n Na Na1 1 0.6982 0.0001 0.5000 1\n Na Na2 1 0.0001 0.6982 0.5000 1\n Y Y3 1 0.6855 0.3418 0.5000 1\n Y Y4 1 0.3418 0.6855 0.5000 1\n Y Y5 1 0.2986 0.2986 0.5000 1\n Ir Ir6 1 0.6680 0.6680 0.0000 1\n Ir Ir7 1 0.3263 0.0025 0.0000 1\n Ir Ir8 1 0.0025 0.3263 0.0000 1\n O O9 1 0.5356 0.7849 0.0000 1\n O O10 1 0.2157 0.7585 0.0000 1\n O O11 1 0.2561 0.4507 0.0000 1\n O O12 1 0.7849 0.5356 0.0000 1\n O O13 1 0.7585 0.2157 0.0000 1\n O O14 1 0.4507 0.2561 0.0000 1\n O O15 1 0.5389 0.5389 0.5000 1\n O O16 1 0.4531 0.9990 0.5000 1\n O O17 1 0.9990 0.4531 0.5000 1\n O O18 1 0.7983 0.7983 0.5000 1\n O O19 1 0.1934 0.0134 0.5000 1\n O O20 1 0.0134 0.1934 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Y3Ir3O12Ir\n_chemical_formula_sum \"Na3 Y3 Ir4 O12\"\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9815 0.9815 0.0000 1.0000\n Na Na2 1.0000 0.6982 0.0001 0.5000 1.0000\n Na Na3 1.0000 0.0001 0.6982 0.5000 1.0000\n Y Y1 1.0000 0.6855 0.3418 0.5000 1.0000\n Y Y2 1.0000 0.3418 0.6855 0.5000 1.0000\n Y Y3 1.0000 0.2986 0.2986 0.5000 1.0000\n Ir Ir1 1.0000 0.6680 0.6680 0.0000 1.0000\n Ir Ir2 1.0000 0.3263 0.0025 0.0000 1.0000\n Ir Ir3 1.0000 0.0025 0.3263 0.0000 1.0000\n O O1 1.0000 0.5356 0.7849 0.0000 1.0000\n O O2 1.0000 0.2157 0.7585 0.0000 1.0000\n O O3 1.0000 0.2561 0.4507 0.0000 1.0000\n O O4 1.0000 0.7849 0.5356 0.0000 1.0000\n O O5 1.0000 0.7585 0.2157 0.0000 1.0000\n O O6 1.0000 0.4507 0.2561 0.0000 1.0000\n O O7 1.0000 0.5389 0.5389 0.5000 1.0000\n O O8 1.0000 0.4531 0.9990 0.5000 1.0000\n O O9 1.0000 0.9990 0.4531 0.5000 1.0000\n O O10 1.0000 0.7983 0.7983 0.5000 1.0000\n O O11 1.0000 0.1934 0.0134 0.5000 1.0000\n O O12 1.0000 0.0134 0.1934 0.5000 1.0000\n Ir Ir4 1.0000 0.1118 0.1963 0.4340 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 18 and 3 that are 0.8100 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Na4Ca2SiP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Ca2SiP4\n_chemical_formula_sum 'Na8 Ca4 Si2 P8'\n_cell_volume 508.6016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4735 0.9437 0.3892 1\n Na Na1 1 0.9437 0.4735 0.8892 1\n Na Na2 1 0.8623 0.7194 0.1876 1\n Na Na3 1 0.2875 0.1357 0.2184 1\n Na Na4 1 0.8496 0.1392 0.2047 1\n Na Na5 1 0.1357 0.2875 0.7184 1\n Na Na6 1 0.7194 0.8623 0.6876 1\n Na Na7 1 0.1392 0.8496 0.7047 1\n Ca Ca8 1 0.0525 0.5284 0.3882 1\n Ca Ca9 1 0.4794 0.5305 0.3861 1\n Ca Ca10 1 0.5284 0.0525 0.8882 1\n Ca Ca11 1 0.5305 0.4794 0.8861 1\n Si Si12 1 0.6627 0.3295 0.5004 1\n Si Si13 1 0.3295 0.6627 0.0004 1\n P P14 1 0.6601 0.3358 0.1718 1\n P P15 1 0.3358 0.6601 0.6718 1\n P P16 1 0.2028 0.3932 0.1238 1\n P P17 1 0.6061 0.8007 0.0899 1\n P P18 1 0.2015 0.8061 0.1038 1\n P P19 1 0.8007 0.6061 0.5899 1\n P P20 1 0.3932 0.2028 0.6238 1\n P P21 1 0.8061 0.2015 0.6038 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Ca4Si2P8Ds\n_chemical_formula_sum \"Na8 Ca4 Si2 P8 Ds1\"\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4735 0.9437 0.3892 1.0000\n Na Na2 1.0000 0.9437 0.4735 0.8892 1.0000\n Na Na3 1.0000 0.8623 0.7194 0.1876 1.0000\n Na Na4 1.0000 0.2875 0.1357 0.2184 1.0000\n Na Na5 1.0000 0.8496 0.1392 0.2047 1.0000\n Na Na6 1.0000 0.1357 0.2875 0.7184 1.0000\n Na Na7 1.0000 0.7194 0.8623 0.6876 1.0000\n Na Na8 1.0000 0.1392 0.8496 0.7047 1.0000\n Ca Ca1 1.0000 0.0525 0.5284 0.3882 1.0000\n Ca Ca2 1.0000 0.4794 0.5305 0.3861 1.0000\n Ca Ca3 1.0000 0.5284 0.0525 0.8882 1.0000\n Ca Ca4 1.0000 0.5305 0.4794 0.8861 1.0000\n Si Si1 1.0000 0.6627 0.3295 0.5004 1.0000\n Si Si2 1.0000 0.3295 0.6627 0.0004 1.0000\n P P1 1.0000 0.6601 0.3358 0.1718 1.0000\n P P2 1.0000 0.3358 0.6601 0.6718 1.0000\n P P3 1.0000 0.2028 0.3932 0.1238 1.0000\n P P4 1.0000 0.6061 0.8007 0.0899 1.0000\n P P5 1.0000 0.2015 0.8061 0.1038 1.0000\n P P6 1.0000 0.8007 0.6061 0.5899 1.0000\n P P7 1.0000 0.3932 0.2028 0.6238 1.0000\n P P8 1.0000 0.8061 0.2015 0.6038 1.0000\n Ds Ds1 1.0000 0.2121 0.7241 0.1178 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 16 and 1 that are 2.0300 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3EuTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3EuTi2Nb2O12\n_chemical_formula_sum 'Na3 Eu1 Ti2 Nb2 O12'\n_cell_volume 240.7227\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4966 0.5156 0.7485 1\n Na Na1 1 0.0028 0.0133 0.7495 1\n Na Na2 1 0.5070 0.4696 0.2500 1\n Eu Eu3 1 0.9978 0.9574 0.2500 1\n Ti Ti4 1 0.4974 0.9836 0.0075 1\n Ti Ti5 1 0.0081 0.4819 0.4938 1\n Nb Nb6 1 0.5004 0.9901 0.5120 1\n Nb Nb7 1 0.0034 0.4839 0.9869 1\n O O8 1 0.2084 0.8008 0.9809 1\n O O9 1 0.2820 0.2942 0.5329 1\n O O10 1 0.7927 0.2175 0.4592 1\n O O11 1 0.7183 0.7333 0.0453 1\n O O12 1 0.7895 0.2144 0.0414 1\n O O13 1 0.7222 0.7306 0.4554 1\n O O14 1 0.2055 0.7964 0.5214 1\n O O15 1 0.2883 0.2906 0.9647 1\n O O16 1 0.5617 0.9853 0.7544 1\n O O17 1 0.9287 0.4979 0.7463 1\n O O18 1 0.4239 0.0253 0.2470 1\n O O19 1 0.0651 0.5184 0.2529 1\n", + "output": "data_image0\n_chemical_formula_structural Na3EuTi2Nb2O12Pd\n_chemical_formula_sum \"Na3 Eu1 Ti2 Nb2 O12 Pd1\"\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4966 0.5156 0.7485 1.0000\n Na Na2 1.0000 0.0028 0.0133 0.7495 1.0000\n Na Na3 1.0000 0.5070 0.4696 0.2500 1.0000\n Eu Eu1 1.0000 0.9978 0.9574 0.2500 1.0000\n Ti Ti1 1.0000 0.4974 0.9836 0.0075 1.0000\n Ti Ti2 1.0000 0.0081 0.4819 0.4938 1.0000\n Nb Nb1 1.0000 0.5004 0.9901 0.5120 1.0000\n Nb Nb2 1.0000 0.0034 0.4839 0.9869 1.0000\n O O1 1.0000 0.2084 0.8008 0.9809 1.0000\n O O2 1.0000 0.2820 0.2942 0.5329 1.0000\n O O3 1.0000 0.7927 0.2175 0.4592 1.0000\n O O4 1.0000 0.7183 0.7333 0.0453 1.0000\n O O5 1.0000 0.7895 0.2144 0.0414 1.0000\n O O6 1.0000 0.7222 0.7306 0.4554 1.0000\n O O7 1.0000 0.2055 0.7964 0.5214 1.0000\n O O8 1.0000 0.2883 0.2906 0.9647 1.0000\n O O9 1.0000 0.5617 0.9853 0.7544 1.0000\n O O10 1.0000 0.9287 0.4979 0.7463 1.0000\n O O11 1.0000 0.4239 0.0253 0.2470 1.0000\n O O12 1.0000 0.0651 0.5184 0.2529 1.0000\n Pd Pd1 1.0000 0.3806 0.6703 0.7528 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 9 and 1 that are 1.4700 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Cr2O8\n_chemical_formula_sum 'Mn3 Cr2 O8'\n_cell_volume 153.3101\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.2500 0.3750 0.3750 1\n Mn Mn1 1 0.2500 0.8750 0.3750 1\n Mn Mn2 1 0.7500 0.3750 0.3750 1\n Cr Cr3 1 0.5075 0.7537 0.7388 1\n Cr Cr4 1 0.9925 0.9963 0.0112 1\n O O5 1 0.2518 0.1259 0.6223 1\n O O6 1 0.7470 0.1137 0.1393 1\n O O7 1 0.7470 0.6333 0.1393 1\n O O8 1 0.2274 0.1137 0.1393 1\n O O9 1 0.2482 0.6241 0.1277 1\n O O10 1 0.7530 0.6363 0.6107 1\n O O11 1 0.7530 0.1167 0.6107 1\n O O12 1 0.2726 0.6363 0.6107 1\n", + "output": "data_image0\n_chemical_formula_structural Mn3Cr2O8Cu\n_chemical_formula_sum \"Mn3 Cr2 O8 Cu1\"\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.2500 0.3750 0.3750 1.0000\n Mn Mn2 1.0000 0.2500 0.8750 0.3750 1.0000\n Mn Mn3 1.0000 0.7500 0.3750 0.3750 1.0000\n Cr Cr1 1.0000 0.5075 0.7537 0.7388 1.0000\n Cr Cr2 1.0000 0.9925 0.9963 0.0112 1.0000\n O O1 1.0000 0.2518 0.1259 0.6223 1.0000\n O O2 1.0000 0.7470 0.1137 0.1393 1.0000\n O O3 1.0000 0.7470 0.6333 0.1393 1.0000\n O O4 1.0000 0.2274 0.1137 0.1393 1.0000\n O O5 1.0000 0.2482 0.6241 0.1277 1.0000\n O O6 1.0000 0.7530 0.6363 0.6107 1.0000\n O O7 1.0000 0.7530 0.1167 0.6107 1.0000\n O O8 1.0000 0.2726 0.6363 0.6107 1.0000\n Cu Cu1 1.0000 0.2495 0.7984 0.2995 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 5 and 2 that are 1.2500 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3(Al2Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(Al2Si)2\n_chemical_formula_sum 'Mn6 Al8 Si4'\n_cell_volume 228.6998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1245 0.3755 0.2500 1\n Mn Mn1 1 0.4592 0.7094 0.5833 1\n Mn Mn2 1 0.7906 0.0408 0.9167 1\n Mn Mn3 1 0.2020 0.9503 0.0884 1\n Mn Mn4 1 0.5497 0.2980 0.4116 1\n Mn Mn5 1 0.8775 0.6225 0.7500 1\n Al Al6 1 0.1308 0.0395 0.5816 1\n Al Al7 1 0.4605 0.3692 0.9184 1\n Al Al8 1 0.8785 0.2897 0.0825 1\n Al Al9 1 0.2103 0.6215 0.4175 1\n Al Al10 1 0.5440 0.9560 0.7500 1\n Al Al11 1 0.5373 0.6292 0.0858 1\n Al Al12 1 0.8708 0.9627 0.4142 1\n Al Al13 1 0.2051 0.2949 0.7500 1\n Si Si14 1 0.4552 0.0448 0.2500 1\n Si Si15 1 0.7861 0.3792 0.5826 1\n Si Si16 1 0.1208 0.7139 0.9174 1\n Si Si17 1 0.7971 0.7029 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6Al8Si4Xe\n_chemical_formula_sum \"Mn6 Al8 Si4 Xe1\"\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1245 0.3755 0.2500 1.0000\n Mn Mn2 1.0000 0.4592 0.7094 0.5833 1.0000\n Mn Mn3 1.0000 0.7906 0.0408 0.9167 1.0000\n Mn Mn4 1.0000 0.2020 0.9503 0.0884 1.0000\n Mn Mn5 1.0000 0.5497 0.2980 0.4116 1.0000\n Mn Mn6 1.0000 0.8775 0.6225 0.7500 1.0000\n Al Al1 1.0000 0.1308 0.0395 0.5816 1.0000\n Al Al2 1.0000 0.4605 0.3692 0.9184 1.0000\n Al Al3 1.0000 0.8785 0.2897 0.0825 1.0000\n Al Al4 1.0000 0.2103 0.6215 0.4175 1.0000\n Al Al5 1.0000 0.5440 0.9560 0.7500 1.0000\n Al Al6 1.0000 0.5373 0.6292 0.0858 1.0000\n Al Al7 1.0000 0.8708 0.9626 0.4142 1.0000\n Al Al8 1.0000 0.2051 0.2949 0.7500 1.0000\n Si Si1 1.0000 0.4552 0.0448 0.2500 1.0000\n Si Si2 1.0000 0.7861 0.3792 0.5826 1.0000\n Si Si3 1.0000 0.1208 0.7139 0.9174 1.0000\n Si Si4 1.0000 0.7971 0.7029 0.2500 1.0000\n Xe Xe1 1.0000 0.8425 0.3880 0.8172 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 0 and 1 that are 1.2500 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2O3\n_chemical_formula_sum 'Mg2 Fe4 O6'\n_cell_volume 114.3321\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Fe Fe2 1 0.8262 0.3477 0.5000 1\n Fe Fe3 1 0.6738 0.6522 -0.0000 1\n Fe Fe4 1 0.3262 0.3477 0.0000 1\n Fe Fe5 1 0.1738 0.6522 0.5000 1\n O O6 1 0.5000 0.0000 0.0000 1\n O O7 1 -0.0000 0.0000 0.5000 1\n O O8 1 0.8390 0.3223 0.0000 1\n O O9 1 0.3390 0.3222 0.5000 1\n O O10 1 0.1611 0.6777 1.0000 1\n O O11 1 0.6611 0.6777 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Fe4O6Lr\n_chemical_formula_sum \"Mg2 Fe4 O6 Lr1\"\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.8262 0.3477 0.5000 1.0000\n Fe Fe2 1.0000 0.6738 0.6522 1.0000 1.0000\n Fe Fe3 1.0000 0.3262 0.3477 0.0000 1.0000\n Fe Fe4 1.0000 0.1738 0.6522 0.5000 1.0000\n O O1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O2 1.0000 1.0000 0.0000 0.5000 1.0000\n O O3 1.0000 0.8390 0.3223 0.0000 1.0000\n O O4 1.0000 0.3390 0.3222 0.5000 1.0000\n O O5 1.0000 0.1611 0.6777 1.0000 1.0000\n O O6 1.0000 0.6611 0.6777 0.5000 1.0000\n Lr Lr1 1.0000 0.7907 0.0000 0.2093 1.0000\n" + }, + { + "action_prompt": "Insert Rb between atoms at indices 0 and 12 that are 1.5300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_MgIn2Ga2CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgIn2Ga2CuO8\n_chemical_formula_sum 'Mg1 In2 Ga2 Cu1 O8'\n_cell_volume 167.8693\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.7158 0.3575 1\n In In1 1 0.0000 0.9992 0.9990 1\n In In2 1 0.5000 0.5013 0.9982 1\n Ga Ga3 1 0.0000 0.7886 0.6419 1\n Ga Ga4 1 0.0000 0.2055 0.3623 1\n Cu Cu5 1 0.5000 0.2865 0.6428 1\n O O6 1 0.5000 0.3602 0.3902 1\n O O7 1 0.0000 0.8796 0.3867 1\n O O8 1 0.5000 0.6457 0.6138 1\n O O9 1 0.0000 0.1173 0.6099 1\n O O10 1 0.5000 0.2114 0.8762 1\n O O11 1 0.0000 0.7067 0.8709 1\n O O12 1 0.5000 0.7898 0.1196 1\n O O13 1 0.0000 0.2924 0.1311 1\n", + "output": "data_image0\n_chemical_formula_structural MgIn2Ga2CuO8Rb\n_chemical_formula_sum \"Mg1 In2 Ga2 Cu1 O8 Rb1\"\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.7158 0.3575 1.0000\n In In1 1.0000 0.0000 0.9992 0.9990 1.0000\n In In2 1.0000 0.5000 0.5013 0.9982 1.0000\n Ga Ga1 1.0000 0.0000 0.7886 0.6419 1.0000\n Ga Ga2 1.0000 0.0000 0.2055 0.3623 1.0000\n Cu Cu1 1.0000 0.5000 0.2865 0.6428 1.0000\n O O1 1.0000 0.5000 0.3602 0.3902 1.0000\n O O2 1.0000 0.0000 0.8796 0.3867 1.0000\n O O3 1.0000 0.5000 0.6457 0.6138 1.0000\n O O4 1.0000 0.0000 0.1173 0.6099 1.0000\n O O5 1.0000 0.5000 0.2114 0.8762 1.0000\n O O6 1.0000 0.0000 0.7067 0.8709 1.0000\n O O7 1.0000 0.5000 0.7898 0.1196 1.0000\n O O8 1.0000 0.0000 0.2924 0.1311 1.0000\n Rb Rb1 1.0000 0.5000 0.7721 0.1766 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 2 and 4 that are 0.4100 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_LiNd(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNd(MoO4)2\n_chemical_formula_sum 'Li1 Nd1 Mo2 O8'\n_cell_volume 161.4604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.2500 0.5000 1\n Nd Nd1 1 0.5000 0.5000 0.0000 1\n Mo Mo2 1 0.2500 0.7500 0.5000 1\n Mo Mo3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.4852 0.5944 0.4060 1\n O O5 1 0.1884 0.0792 0.5940 1\n O O6 1 0.3301 0.2351 0.3974 1\n O O7 1 0.8377 0.9327 0.6026 1\n O O8 1 0.7649 0.1623 0.0950 1\n O O9 1 0.0673 0.6699 0.9050 1\n O O10 1 0.9208 0.5148 0.1092 1\n O O11 1 0.4056 0.8116 0.8908 1\n", + "output": "data_image0\n_chemical_formula_structural LiNdMo2O8Og\n_chemical_formula_sum \"Li1 Nd1 Mo2 O8 Og1\"\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.2500 0.5000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Mo Mo1 1.0000 0.2500 0.7500 0.5000 1.0000\n Mo Mo2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4852 0.5944 0.4060 1.0000\n O O2 1.0000 0.1884 0.0792 0.5940 1.0000\n O O3 1.0000 0.3301 0.2351 0.3974 1.0000\n O O4 1.0000 0.8377 0.9327 0.6026 1.0000\n O O5 1.0000 0.7649 0.1623 0.0950 1.0000\n O O6 1.0000 0.0673 0.6699 0.9050 1.0000\n O O7 1.0000 0.9208 0.5148 0.1092 1.0000\n O O8 1.0000 0.4056 0.8116 0.8908 1.0000\n Og Og1 1.0000 0.3031 0.7149 0.4788 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 8 and 5 that are 2.6100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4WO6\n_chemical_formula_sum 'Li4 W1 O6'\n_cell_volume 114.4408\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8178 0.1822 0.5000 1\n Li Li1 1 0.3449 0.6551 0.0000 1\n Li Li2 1 0.6551 0.3449 0.0000 1\n Li Li3 1 0.1822 0.8178 0.5000 1\n W W4 1 0.0000 0.0000 0.0000 1\n O O5 1 0.3898 0.0659 0.7645 1\n O O6 1 0.9341 0.6102 0.2355 1\n O O7 1 0.0659 0.3898 0.7645 1\n O O8 1 0.6102 0.9341 0.2355 1\n O O9 1 0.7869 0.7869 0.7849 1\n O O10 1 0.2131 0.2131 0.2151 1\n", + "output": "data_image0\n_chemical_formula_structural Li4WO6Cl\n_chemical_formula_sum \"Li4 W1 O6 Cl1\"\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8178 0.1822 0.5000 1.0000\n Li Li2 1.0000 0.3449 0.6551 0.0000 1.0000\n Li Li3 1.0000 0.6551 0.3449 0.0000 1.0000\n Li Li4 1.0000 0.1822 0.8178 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3898 0.0659 0.7645 1.0000\n O O2 1.0000 0.9341 0.6102 0.2355 1.0000\n O O3 1.0000 0.0659 0.3898 0.7645 1.0000\n O O4 1.0000 0.6102 0.9341 0.2355 1.0000\n O O5 1.0000 0.7869 0.7869 0.7849 1.0000\n O O6 1.0000 0.2131 0.2131 0.2151 1.0000\n Cl Cl1 1.0000 0.4727 0.3926 0.5655 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 31 and 21 that are 3.7700 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Sc3In(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Sc3In(SiO3)8\n_chemical_formula_sum 'Li4 Sc3 In1 Si8 O24'\n_cell_volume 459.6818\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7477 0.2508 0.4990 1\n Li Li1 1 0.7489 0.7509 0.9993 1\n Li Li2 1 0.2521 0.7494 0.5004 1\n Li Li3 1 0.2513 0.2490 0.0013 1\n Sc Sc4 1 0.3914 0.4291 0.3209 1\n Sc Sc5 1 0.6096 0.0721 0.1809 1\n Sc Sc6 1 0.6084 0.5689 0.6781 1\n In In7 1 0.3949 0.9277 0.8222 1\n Si Si8 1 0.8852 0.9962 0.7812 1\n Si Si9 1 0.8858 0.4954 0.2818 1\n Si Si10 1 0.2858 0.1692 0.5533 1\n Si Si11 1 0.2856 0.6680 0.0549 1\n Si Si12 1 0.1140 0.0051 0.2178 1\n Si Si13 1 0.1133 0.5037 0.7181 1\n Si Si14 1 0.7131 0.8312 0.4455 1\n Si Si15 1 0.7141 0.3328 0.9458 1\n O O16 1 0.8430 0.7079 0.3426 1\n O O17 1 0.8407 0.2082 0.8417 1\n O O18 1 0.1335 0.0543 0.3955 1\n O O19 1 0.1347 0.5537 0.8961 1\n O O20 1 0.1563 0.2913 0.6573 1\n O O21 1 0.1564 0.7922 0.1575 1\n O O22 1 0.8655 0.9469 0.6034 1\n O O23 1 0.8659 0.4476 0.1039 1\n O O24 1 0.1155 0.9928 0.8684 1\n O O25 1 0.1198 0.4887 0.3619 1\n O O26 1 0.3757 0.0121 0.6269 1\n O O27 1 0.3730 0.5144 0.1346 1\n O O28 1 0.8796 0.0111 0.1379 1\n O O29 1 0.8798 0.5109 0.6377 1\n O O30 1 0.6269 0.9853 0.3656 1\n O O31 1 0.6269 0.4862 0.8653 1\n O O32 1 0.7070 0.8456 0.8094 1\n O O33 1 0.7051 0.3477 0.3097 1\n O O34 1 0.4615 0.3201 0.5233 1\n O O35 1 0.4642 0.8177 0.0265 1\n O O36 1 0.2957 0.1526 0.1908 1\n O O37 1 0.2944 0.6471 0.6865 1\n O O38 1 0.5383 0.6804 0.4760 1\n O O39 1 0.5393 0.1860 0.9806 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Sc3InSi8O24Ca\n_chemical_formula_sum \"Li4 Sc3 In1 Si8 O24 Ca1\"\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7477 0.2508 0.4990 1.0000\n Li Li2 1.0000 0.7489 0.7509 0.9993 1.0000\n Li Li3 1.0000 0.2521 0.7494 0.5004 1.0000\n Li Li4 1.0000 0.2513 0.2490 0.0013 1.0000\n Sc Sc1 1.0000 0.3914 0.4291 0.3209 1.0000\n Sc Sc2 1.0000 0.6096 0.0721 0.1809 1.0000\n Sc Sc3 1.0000 0.6084 0.5689 0.6781 1.0000\n In In1 1.0000 0.3949 0.9277 0.8222 1.0000\n Si Si1 1.0000 0.8852 0.9962 0.7812 1.0000\n Si Si2 1.0000 0.8858 0.4954 0.2818 1.0000\n Si Si3 1.0000 0.2858 0.1692 0.5533 1.0000\n Si Si4 1.0000 0.2856 0.6680 0.0549 1.0000\n Si Si5 1.0000 0.1140 0.0051 0.2178 1.0000\n Si Si6 1.0000 0.1133 0.5037 0.7181 1.0000\n Si Si7 1.0000 0.7131 0.8312 0.4455 1.0000\n Si Si8 1.0000 0.7141 0.3328 0.9458 1.0000\n O O1 1.0000 0.8430 0.7079 0.3426 1.0000\n O O2 1.0000 0.8407 0.2082 0.8417 1.0000\n O O3 1.0000 0.1335 0.0543 0.3955 1.0000\n O O4 1.0000 0.1347 0.5537 0.8961 1.0000\n O O5 1.0000 0.1563 0.2913 0.6573 1.0000\n O O6 1.0000 0.1564 0.7922 0.1575 1.0000\n O O7 1.0000 0.8655 0.9469 0.6034 1.0000\n O O8 1.0000 0.8659 0.4476 0.1039 1.0000\n O O9 1.0000 0.1155 0.9928 0.8684 1.0000\n O O10 1.0000 0.1198 0.4887 0.3619 1.0000\n O O11 1.0000 0.3757 0.0121 0.6269 1.0000\n O O12 1.0000 0.3730 0.5144 0.1346 1.0000\n O O13 1.0000 0.8796 0.0111 0.1379 1.0000\n O O14 1.0000 0.8798 0.5109 0.6377 1.0000\n O O15 1.0000 0.6269 0.9853 0.3656 1.0000\n O O16 1.0000 0.6269 0.4862 0.8653 1.0000\n O O17 1.0000 0.7070 0.8456 0.8094 1.0000\n O O18 1.0000 0.7051 0.3477 0.3097 1.0000\n O O19 1.0000 0.4615 0.3201 0.5233 1.0000\n O O20 1.0000 0.4642 0.8177 0.0265 1.0000\n O O21 1.0000 0.2957 0.1526 0.1908 1.0000\n O O22 1.0000 0.2944 0.6471 0.6865 1.0000\n O O23 1.0000 0.5383 0.6804 0.4760 1.0000\n O O24 1.0000 0.5393 0.1860 0.9806 1.0000\n Ca Ca1 1.0000 0.4013 0.6329 0.5259 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 3 and 0 that are 3.8600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_LaPr(MnSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPr(MnSi)4\n_chemical_formula_sum 'La1 Pr1 Mn4 Si4'\n_cell_volume 169.1233\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.0000 0.5000 0.2507 1\n Mn Mn3 1 0.5000 0.0000 0.7493 1\n Mn Mn4 1 0.5000 0.0000 0.2507 1\n Mn Mn5 1 0.0000 0.5000 0.7493 1\n Si Si6 1 0.5000 0.5000 0.1286 1\n Si Si7 1 0.0000 0.0000 0.6264 1\n Si Si8 1 0.0000 0.0000 0.3736 1\n Si Si9 1 0.5000 0.5000 0.8714 1\n", + "output": "data_image0\n_chemical_formula_structural LaPrMn4Si4Es\n_chemical_formula_sum \"La1 Pr1 Mn4 Si4 Es1\"\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.5000 0.2507 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.7493 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.2507 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.7493 1.0000\n Si Si1 1.0000 0.5000 0.5000 0.1286 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.6264 1.0000\n Si Si3 1.0000 0.0000 0.0000 0.3736 1.0000\n Si Si4 1.0000 0.5000 0.5000 0.8714 1.0000\n Es Es1 1.0000 0.2644 0.0000 0.3962 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 13 and 21 that are 3.8700 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_La3YHf4O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3YHf4O14\n_chemical_formula_sum 'La3 Y1 Hf4 O14'\n_cell_volume 295.4301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 0.5000 0.0000 0.5000 1\n Y Y3 1 0.5000 0.5000 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Hf Hf5 1 0.5000 0.0000 0.0000 1\n Hf Hf6 1 0.0000 0.0000 0.5000 1\n Hf Hf7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.1321 0.1321 0.1321 1\n O O9 1 0.8679 0.8679 0.8679 1\n O O10 1 0.8749 0.3731 0.3731 1\n O O11 1 0.3595 0.8915 0.8915 1\n O O12 1 0.3731 0.3731 0.8749 1\n O O13 1 0.8915 0.8915 0.3595 1\n O O14 1 0.8915 0.3595 0.8915 1\n O O15 1 0.3731 0.8749 0.3731 1\n O O16 1 0.1251 0.6269 0.6269 1\n O O17 1 0.6405 0.1085 0.1085 1\n O O18 1 0.6269 0.6269 0.1251 1\n O O19 1 0.1085 0.1085 0.6405 1\n O O20 1 0.1085 0.6405 0.1085 1\n O O21 1 0.6269 0.1251 0.6269 1\n", + "output": "data_image0\n_chemical_formula_structural La3YHf4O14Ca\n_chemical_formula_sum \"La3 Y1 Hf4 O14 Ca1\"\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 0.0000 1.0000\n La La3 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hf Hf2 1.0000 0.5000 0.0000 0.0000 1.0000\n Hf Hf3 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf4 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1321 0.1321 0.1321 1.0000\n O O2 1.0000 0.8679 0.8679 0.8679 1.0000\n O O3 1.0000 0.8749 0.3731 0.3731 1.0000\n O O4 1.0000 0.3595 0.8915 0.8915 1.0000\n O O5 1.0000 0.3731 0.3731 0.8749 1.0000\n O O6 1.0000 0.8915 0.8915 0.3595 1.0000\n O O7 1.0000 0.8915 0.3595 0.8915 1.0000\n O O8 1.0000 0.3731 0.8749 0.3731 1.0000\n O O9 1.0000 0.1251 0.6269 0.6269 1.0000\n O O10 1.0000 0.6405 0.1085 0.1085 1.0000\n O O11 1.0000 0.6269 0.6269 0.1251 1.0000\n O O12 1.0000 0.1085 0.1085 0.6405 1.0000\n O O13 1.0000 0.1085 0.6405 0.1085 1.0000\n O O14 1.0000 0.6269 0.1251 0.6269 1.0000\n Ca Ca1 1.0000 0.7236 0.4053 0.5292 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 4 and 24 that are 2.8400 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2MgZr2H4(OF3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgZr2H4(OF3)4\n_chemical_formula_sum 'Li2 Mg1 Zr2 H4 O4 F12'\n_cell_volume 309.7816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0722 0.4733 0.3248 1\n Li Li1 1 0.9278 0.5267 0.6752 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Zr Zr3 1 0.9989 0.9910 0.7504 1\n Zr Zr4 1 0.0011 0.0090 0.2496 1\n H H5 1 0.2482 0.4505 0.8619 1\n H H6 1 0.7518 0.5495 0.1381 1\n H H7 1 0.4642 0.4394 0.7975 1\n H H8 1 0.5358 0.5606 0.2025 1\n O O9 1 0.3818 0.3447 0.8719 1\n O O10 1 0.6182 0.6553 0.1281 1\n O O11 1 0.3979 0.3472 0.3308 1\n O O12 1 0.6021 0.6528 0.6692 1\n F F13 1 0.0351 0.6588 0.8119 1\n F F14 1 0.9649 0.3412 0.1881 1\n F F15 1 0.2917 0.9709 0.8321 1\n F F16 1 0.7083 0.0291 0.1679 1\n F F17 1 0.0428 0.7925 0.0824 1\n F F18 1 0.9572 0.2074 0.9176 1\n F F19 1 0.6991 0.0348 0.8039 1\n F F20 1 0.3009 0.9652 0.1961 1\n F F21 1 0.1777 0.9719 0.5146 1\n F F22 1 0.8223 0.0281 0.4854 1\n F F23 1 0.9376 0.3289 0.5543 1\n F F24 1 0.0624 0.6711 0.4457 1\n", + "output": "data_image0\n_chemical_formula_structural Li2MgZr2H4O4F12Y\n_chemical_formula_sum \"Li2 Mg1 Zr2 H4 O4 F12 Y1\"\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0722 0.4733 0.3248 1.0000\n Li Li2 1.0000 0.9278 0.5267 0.6752 1.0000\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.9989 0.9910 0.7504 1.0000\n Zr Zr2 1.0000 0.0011 0.0090 0.2496 1.0000\n H H1 1.0000 0.2482 0.4505 0.8619 1.0000\n H H2 1.0000 0.7518 0.5495 0.1381 1.0000\n H H3 1.0000 0.4642 0.4394 0.7975 1.0000\n H H4 1.0000 0.5358 0.5606 0.2025 1.0000\n O O1 1.0000 0.3818 0.3447 0.8719 1.0000\n O O2 1.0000 0.6182 0.6553 0.1281 1.0000\n O O3 1.0000 0.3979 0.3472 0.3308 1.0000\n O O4 1.0000 0.6021 0.6528 0.6692 1.0000\n F F1 1.0000 0.0351 0.6588 0.8119 1.0000\n F F2 1.0000 0.9649 0.3412 0.1881 1.0000\n F F3 1.0000 0.2917 0.9709 0.8321 1.0000\n F F4 1.0000 0.7083 0.0291 0.1679 1.0000\n F F5 1.0000 0.0428 0.7925 0.0824 1.0000\n F F6 1.0000 0.9572 0.2074 0.9176 1.0000\n F F7 1.0000 0.6991 0.0348 0.8039 1.0000\n F F8 1.0000 0.3009 0.9652 0.1961 1.0000\n F F9 1.0000 0.1777 0.9719 0.5146 1.0000\n F F10 1.0000 0.8223 0.0281 0.4854 1.0000\n F F11 1.0000 0.9376 0.3289 0.5543 1.0000\n F F12 1.0000 0.0624 0.6711 0.4457 1.0000\n Y Y1 1.0000 0.0326 0.3501 0.3506 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 1 and 9 that are 3.7500 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_KNaP6(PbO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNaP6(PbO3)8\n_chemical_formula_sum 'K1 Na1 P6 Pb8 O24'\n_cell_volume 597.8972\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3333 0.5169 1\n Na Na1 1 0.0000 0.0000 0.9983 1\n P P2 1 0.3467 0.2863 0.7548 1\n P P3 1 0.9396 0.6533 0.7548 1\n P P4 1 0.7137 0.0604 0.7548 1\n P P5 1 0.3086 0.0407 0.2411 1\n P P6 1 0.7321 0.6914 0.2411 1\n P P7 1 0.9593 0.2679 0.2411 1\n Pb Pb8 1 0.3345 0.4081 0.2467 1\n Pb Pb9 1 0.0735 0.6655 0.2467 1\n Pb Pb10 1 0.5919 0.9265 0.2467 1\n Pb Pb11 1 0.3274 0.9154 0.7519 1\n Pb Pb12 1 0.5879 0.6726 0.7519 1\n Pb Pb13 1 0.0846 0.4121 0.7519 1\n Pb Pb14 1 0.6667 0.3333 0.0142 1\n Pb Pb15 1 0.0000 0.0000 0.5121 1\n O O16 1 0.1654 0.1899 0.7601 1\n O O17 1 0.0245 0.8346 0.7601 1\n O O18 1 0.8101 0.9755 0.7601 1\n O O19 1 0.4883 0.1462 0.2445 1\n O O20 1 0.6579 0.5117 0.2445 1\n O O21 1 0.8538 0.3421 0.2445 1\n O O22 1 0.4172 0.1753 0.7641 1\n O O23 1 0.7582 0.5828 0.7641 1\n O O24 1 0.8247 0.2418 0.7641 1\n O O25 1 0.2274 0.1414 0.2190 1\n O O26 1 0.9140 0.7726 0.2190 1\n O O27 1 0.8586 0.0860 0.2190 1\n O O28 1 0.4139 0.4009 0.9215 1\n O O29 1 0.9870 0.5861 0.9215 1\n O O30 1 0.5991 0.0130 0.9215 1\n O O31 1 0.2454 0.9428 0.4209 1\n O O32 1 0.6974 0.7546 0.4209 1\n O O33 1 0.0572 0.3026 0.4209 1\n O O34 1 0.2565 0.9200 0.0813 1\n O O35 1 0.6635 0.7435 0.0813 1\n O O36 1 0.0800 0.3365 0.0813 1\n O O37 1 0.4070 0.3892 0.5803 1\n O O38 1 0.9823 0.5930 0.5803 1\n O O39 1 0.6108 0.0177 0.5803 1\n", + "output": "data_image0\n_chemical_formula_structural KNaP6Pb8O24Si\n_chemical_formula_sum \"K1 Na1 P6 Pb8 O24 Si1\"\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6667 0.3333 0.5169 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.9983 1.0000\n P P1 1.0000 0.3467 0.2863 0.7548 1.0000\n P P2 1.0000 0.9396 0.6533 0.7548 1.0000\n P P3 1.0000 0.7137 0.0604 0.7548 1.0000\n P P4 1.0000 0.3086 0.0407 0.2411 1.0000\n P P5 1.0000 0.7321 0.6914 0.2411 1.0000\n P P6 1.0000 0.9593 0.2679 0.2411 1.0000\n Pb Pb1 1.0000 0.3345 0.4081 0.2467 1.0000\n Pb Pb2 1.0000 0.0735 0.6655 0.2467 1.0000\n Pb Pb3 1.0000 0.5919 0.9265 0.2467 1.0000\n Pb Pb4 1.0000 0.3274 0.9154 0.7519 1.0000\n Pb Pb5 1.0000 0.5879 0.6726 0.7519 1.0000\n Pb Pb6 1.0000 0.0846 0.4121 0.7519 1.0000\n Pb Pb7 1.0000 0.6667 0.3333 0.0142 1.0000\n Pb Pb8 1.0000 0.0000 0.0000 0.5121 1.0000\n O O1 1.0000 0.1654 0.1899 0.7601 1.0000\n O O2 1.0000 0.0245 0.8346 0.7601 1.0000\n O O3 1.0000 0.8101 0.9755 0.7601 1.0000\n O O4 1.0000 0.4883 0.1462 0.2445 1.0000\n O O5 1.0000 0.6579 0.5117 0.2445 1.0000\n O O6 1.0000 0.8538 0.3421 0.2445 1.0000\n O O7 1.0000 0.4172 0.1753 0.7641 1.0000\n O O8 1.0000 0.7582 0.5828 0.7641 1.0000\n O O9 1.0000 0.8247 0.2418 0.7641 1.0000\n O O10 1.0000 0.2274 0.1414 0.2190 1.0000\n O O11 1.0000 0.9140 0.7726 0.2190 1.0000\n O O12 1.0000 0.8586 0.0860 0.2190 1.0000\n O O13 1.0000 0.4139 0.4009 0.9215 1.0000\n O O14 1.0000 0.9870 0.5861 0.9215 1.0000\n O O15 1.0000 0.5991 0.0130 0.9215 1.0000\n O O16 1.0000 0.2454 0.9428 0.4209 1.0000\n O O17 1.0000 0.6974 0.7546 0.4209 1.0000\n O O18 1.0000 0.0572 0.3026 0.4209 1.0000\n O O19 1.0000 0.2565 0.9200 0.0813 1.0000\n O O20 1.0000 0.6635 0.7435 0.0813 1.0000\n O O21 1.0000 0.0800 0.3365 0.0813 1.0000\n O O22 1.0000 0.4070 0.3892 0.5803 1.0000\n O O23 1.0000 0.9823 0.5930 0.5803 1.0000\n O O24 1.0000 0.6108 0.0177 0.5803 1.0000\n Si Si1 1.0000 0.0335 0.3033 0.6558 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 59 and 23 that are 3.0500 Å from 59 in the cif file.", + "input": "# generated using pymatgen\ndata_KMg2AlFe(SiO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMg2AlFe(SiO4)3\n_chemical_formula_sum 'K4 Mg8 Al4 Fe4 Si12 O48'\n_cell_volume 1017.0186\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2477 0.6351 0.0267 1\n K K1 1 0.2477 0.1351 0.0267 1\n K K2 1 0.7477 0.3851 0.0267 1\n K K3 1 0.7477 0.8851 0.0267 1\n Mg Mg4 1 0.1695 0.9943 0.4954 1\n Mg Mg5 1 0.1696 0.4943 0.4953 1\n Mg Mg6 1 0.6696 0.7443 0.4953 1\n Mg Mg7 1 0.6696 0.2443 0.4953 1\n Mg Mg8 1 0.3306 0.7531 0.4961 1\n Mg Mg9 1 0.3306 0.2532 0.4961 1\n Mg Mg10 1 0.8306 0.5032 0.4961 1\n Mg Mg11 1 0.8306 0.0032 0.4961 1\n Al Al12 1 0.0489 0.9735 0.2275 1\n Al Al13 1 0.0489 0.4735 0.2275 1\n Al Al14 1 0.5489 0.7236 0.2275 1\n Al Al15 1 0.5489 0.2236 0.2275 1\n Fe Fe16 1 0.4970 0.9957 0.4957 1\n Fe Fe17 1 0.9970 0.7455 0.4956 1\n Fe Fe18 1 0.4971 0.4957 0.4956 1\n Fe Fe19 1 0.9970 0.2456 0.4956 1\n Si Si20 1 0.3826 0.4692 0.2236 1\n Si Si21 1 0.3826 0.9692 0.2236 1\n Si Si22 1 0.8826 0.2192 0.2236 1\n Si Si23 1 0.8826 0.7192 0.2236 1\n Si Si24 1 0.4531 0.7759 0.7686 1\n Si Si25 1 0.4531 0.2759 0.7686 1\n Si Si26 1 0.9531 0.5259 0.7686 1\n Si Si27 1 0.9531 0.0260 0.7686 1\n Si Si28 1 0.1206 0.2776 0.7686 1\n Si Si29 1 0.1205 0.7776 0.7686 1\n Si Si30 1 0.6206 0.0276 0.7686 1\n Si Si31 1 0.6206 0.5276 0.7686 1\n O O32 1 0.5025 0.3413 0.1669 1\n O O33 1 0.5025 0.8413 0.1669 1\n O O34 1 0.0025 0.0913 0.1668 1\n O O35 1 0.0025 0.5913 0.1668 1\n O O36 1 0.0254 0.9256 0.8265 1\n O O37 1 0.0254 0.4255 0.8264 1\n O O38 1 0.5254 0.6755 0.8265 1\n O O39 1 0.5254 0.1756 0.8265 1\n O O40 1 0.4371 0.5845 0.1710 1\n O O41 1 0.4371 0.0845 0.1710 1\n O O42 1 0.9371 0.3345 0.1709 1\n O O43 1 0.9371 0.8345 0.1710 1\n O O44 1 0.2295 0.9129 0.1693 1\n O O45 1 0.2295 0.4129 0.1693 1\n O O46 1 0.7295 0.6629 0.1693 1\n O O47 1 0.7295 0.1629 0.1693 1\n O O48 1 0.0312 0.1754 0.8263 1\n O O49 1 0.0312 0.6753 0.8263 1\n O O50 1 0.5312 0.9253 0.8263 1\n O O51 1 0.5312 0.4253 0.8263 1\n O O52 1 0.2780 0.8060 0.8280 1\n O O53 1 0.2780 0.3060 0.8280 1\n O O54 1 0.7780 0.5560 0.8280 1\n O O55 1 0.7780 0.0560 0.8280 1\n O O56 1 0.0187 0.0448 0.4001 1\n O O57 1 0.0187 0.5448 0.4001 1\n O O58 1 0.5187 0.7948 0.4001 1\n O O59 1 0.5187 0.2948 0.4001 1\n O O60 1 0.3543 0.5367 0.3869 1\n O O61 1 0.3543 0.0367 0.3870 1\n O O62 1 0.8543 0.2867 0.3869 1\n O O63 1 0.8542 0.7867 0.3869 1\n O O64 1 0.4793 0.7104 0.6106 1\n O O65 1 0.4793 0.2104 0.6106 1\n O O66 1 0.9792 0.4605 0.6106 1\n O O67 1 0.9792 0.9605 0.6106 1\n O O68 1 0.1495 0.2122 0.6113 1\n O O69 1 0.1495 0.7123 0.6114 1\n O O70 1 0.6495 0.9623 0.6114 1\n O O71 1 0.6495 0.4623 0.6114 1\n O O72 1 0.1588 0.7847 0.4115 1\n O O73 1 0.1589 0.2847 0.4115 1\n O O74 1 0.6589 0.5346 0.4113 1\n O O75 1 0.6588 0.0346 0.4114 1\n O O76 1 0.3356 0.9660 0.5897 1\n O O77 1 0.3357 0.4660 0.5896 1\n O O78 1 0.8356 0.7160 0.5898 1\n O O79 1 0.8357 0.2161 0.5897 1\n", + "output": "data_image0\n_chemical_formula_structural K4Mg8Al4Fe4Si12O48Si\n_chemical_formula_sum \"K4 Mg8 Al4 Fe4 Si13 O48\"\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2477 0.6351 0.0267 1.0000\n K K2 1.0000 0.2477 0.1351 0.0267 1.0000\n K K3 1.0000 0.7477 0.3851 0.0267 1.0000\n K K4 1.0000 0.7477 0.8851 0.0267 1.0000\n Mg Mg1 1.0000 0.1695 0.9943 0.4954 1.0000\n Mg Mg2 1.0000 0.1696 0.4943 0.4953 1.0000\n Mg Mg3 1.0000 0.6696 0.7443 0.4953 1.0000\n Mg Mg4 1.0000 0.6696 0.2443 0.4953 1.0000\n Mg Mg5 1.0000 0.3306 0.7531 0.4961 1.0000\n Mg Mg6 1.0000 0.3306 0.2532 0.4961 1.0000\n Mg Mg7 1.0000 0.8306 0.5032 0.4961 1.0000\n Mg Mg8 1.0000 0.8306 0.0032 0.4961 1.0000\n Al Al1 1.0000 0.0489 0.9735 0.2275 1.0000\n Al Al2 1.0000 0.0489 0.4735 0.2275 1.0000\n Al Al3 1.0000 0.5489 0.7236 0.2275 1.0000\n Al Al4 1.0000 0.5489 0.2236 0.2275 1.0000\n Fe Fe1 1.0000 0.4970 0.9957 0.4957 1.0000\n Fe Fe2 1.0000 0.9970 0.7455 0.4956 1.0000\n Fe Fe3 1.0000 0.4971 0.4957 0.4956 1.0000\n Fe Fe4 1.0000 0.9970 0.2456 0.4956 1.0000\n Si Si1 1.0000 0.3826 0.4692 0.2236 1.0000\n Si Si2 1.0000 0.3826 0.9692 0.2236 1.0000\n Si Si3 1.0000 0.8826 0.2192 0.2236 1.0000\n Si Si4 1.0000 0.8826 0.7192 0.2236 1.0000\n Si Si5 1.0000 0.4531 0.7759 0.7686 1.0000\n Si Si6 1.0000 0.4531 0.2759 0.7686 1.0000\n Si Si7 1.0000 0.9531 0.5259 0.7686 1.0000\n Si Si8 1.0000 0.9531 0.0260 0.7686 1.0000\n Si Si9 1.0000 0.1206 0.2776 0.7686 1.0000\n Si Si10 1.0000 0.1205 0.7776 0.7686 1.0000\n Si Si11 1.0000 0.6206 0.0276 0.7686 1.0000\n Si Si12 1.0000 0.6206 0.5276 0.7686 1.0000\n O O1 1.0000 0.5025 0.3413 0.1669 1.0000\n O O2 1.0000 0.5025 0.8413 0.1669 1.0000\n O O3 1.0000 0.0025 0.0913 0.1668 1.0000\n O O4 1.0000 0.0025 0.5913 0.1668 1.0000\n O O5 1.0000 0.0254 0.9256 0.8265 1.0000\n O O6 1.0000 0.0254 0.4255 0.8264 1.0000\n O O7 1.0000 0.5254 0.6755 0.8265 1.0000\n O O8 1.0000 0.5254 0.1756 0.8265 1.0000\n O O9 1.0000 0.4371 0.5845 0.1710 1.0000\n O O10 1.0000 0.4371 0.0845 0.1710 1.0000\n O O11 1.0000 0.9371 0.3345 0.1709 1.0000\n O O12 1.0000 0.9371 0.8345 0.1710 1.0000\n O O13 1.0000 0.2295 0.9129 0.1693 1.0000\n O O14 1.0000 0.2295 0.4129 0.1693 1.0000\n O O15 1.0000 0.7295 0.6629 0.1693 1.0000\n O O16 1.0000 0.7295 0.1629 0.1693 1.0000\n O O17 1.0000 0.0312 0.1754 0.8263 1.0000\n O O18 1.0000 0.0312 0.6753 0.8263 1.0000\n O O19 1.0000 0.5312 0.9253 0.8263 1.0000\n O O20 1.0000 0.5312 0.4253 0.8263 1.0000\n O O21 1.0000 0.2780 0.8060 0.8280 1.0000\n O O22 1.0000 0.2780 0.3060 0.8280 1.0000\n O O23 1.0000 0.7780 0.5560 0.8280 1.0000\n O O24 1.0000 0.7780 0.0560 0.8280 1.0000\n O O25 1.0000 0.0187 0.0448 0.4001 1.0000\n O O26 1.0000 0.0187 0.5448 0.4001 1.0000\n O O27 1.0000 0.5187 0.7948 0.4001 1.0000\n O O28 1.0000 0.5187 0.2948 0.4001 1.0000\n O O29 1.0000 0.3543 0.5367 0.3869 1.0000\n O O30 1.0000 0.3543 0.0367 0.3870 1.0000\n O O31 1.0000 0.8543 0.2867 0.3869 1.0000\n O O32 1.0000 0.8542 0.7867 0.3869 1.0000\n O O33 1.0000 0.4793 0.7104 0.6106 1.0000\n O O34 1.0000 0.4793 0.2104 0.6106 1.0000\n O O35 1.0000 0.9792 0.4605 0.6106 1.0000\n O O36 1.0000 0.9792 0.9605 0.6106 1.0000\n O O37 1.0000 0.1495 0.2122 0.6113 1.0000\n O O38 1.0000 0.1495 0.7123 0.6114 1.0000\n O O39 1.0000 0.6495 0.9623 0.6114 1.0000\n O O40 1.0000 0.6495 0.4623 0.6114 1.0000\n O O41 1.0000 0.1588 0.7847 0.4115 1.0000\n O O42 1.0000 0.1589 0.2847 0.4115 1.0000\n O O43 1.0000 0.6589 0.5346 0.4113 1.0000\n O O44 1.0000 0.6588 0.0346 0.4114 1.0000\n O O45 1.0000 0.3356 0.9660 0.5897 1.0000\n O O46 1.0000 0.3357 0.4660 0.5896 1.0000\n O O47 1.0000 0.8356 0.7160 0.5898 1.0000\n O O48 1.0000 0.8357 0.2161 0.5897 1.0000\n Si Si13 1.0000 0.6920 0.4969 0.3160 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 21 and 15 that are 1.5500 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_KCa3Mg3Al(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCa3Mg3Al(SiO3)8\n_chemical_formula_sum 'K1 Ca3 Mg3 Al1 Si8 O24'\n_cell_volume 452.2514\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8111 0.5000 0.5000 1\n Ca Ca1 1 0.3017 0.0000 0.0000 1\n Ca Ca2 1 0.1941 0.0000 0.5000 1\n Ca Ca3 1 0.6957 0.5000 0.0000 1\n Mg Mg4 1 0.4065 0.5000 0.5000 1\n Mg Mg5 1 0.9053 0.0000 0.0000 1\n Mg Mg6 1 0.0915 0.5000 0.0000 1\n Al Al7 1 0.5983 0.0000 0.5000 1\n Si Si8 1 0.0927 0.6866 0.2850 1\n Si Si9 1 0.5933 0.1844 0.7819 1\n Si Si10 1 0.0927 0.3134 0.7150 1\n Si Si11 1 0.5933 0.8156 0.2181 1\n Si Si12 1 0.9034 0.8158 0.7142 1\n Si Si13 1 0.4102 0.3072 0.2158 1\n Si Si14 1 0.9034 0.1842 0.2858 1\n Si Si15 1 0.4102 0.6928 0.7842 1\n O O16 1 0.0192 0.3867 0.3426 1\n O O17 1 0.5205 0.8866 0.8551 1\n O O18 1 0.0192 0.6133 0.6574 1\n O O19 1 0.5205 0.1134 0.1449 1\n O O20 1 0.9887 0.1025 0.6533 1\n O O21 1 0.4814 0.6083 0.1584 1\n O O22 1 0.9887 0.8975 0.3467 1\n O O23 1 0.4814 0.3917 0.8416 1\n O O24 1 0.0896 0.7752 0.1131 1\n O O25 1 0.5754 0.2475 0.6106 1\n O O26 1 0.0896 0.2248 0.8869 1\n O O27 1 0.5754 0.7525 0.3894 1\n O O28 1 0.9045 0.7255 0.8861 1\n O O29 1 0.4252 0.2127 0.3882 1\n O O30 1 0.9045 0.2745 0.1139 1\n O O31 1 0.4252 0.7873 0.6118 1\n O O32 1 0.2483 0.6983 0.3641 1\n O O33 1 0.7490 0.2128 0.8562 1\n O O34 1 0.2483 0.3017 0.6359 1\n O O35 1 0.7490 0.7872 0.1438 1\n O O36 1 0.7433 0.8266 0.6373 1\n O O37 1 0.2532 0.2909 0.1414 1\n O O38 1 0.7433 0.1734 0.3627 1\n O O39 1 0.2532 0.7091 0.8586 1\n", + "output": "data_image0\n_chemical_formula_structural KCa3Mg3AlSi8O24Hs\n_chemical_formula_sum \"K1 Ca3 Mg3 Al1 Si8 O24 Hs1\"\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8111 0.5000 0.5000 1.0000\n Ca Ca1 1.0000 0.3017 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.1941 0.0000 0.5000 1.0000\n Ca Ca3 1.0000 0.6957 0.5000 0.0000 1.0000\n Mg Mg1 1.0000 0.4065 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.9053 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0915 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.5983 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.0927 0.6866 0.2850 1.0000\n Si Si2 1.0000 0.5933 0.1844 0.7819 1.0000\n Si Si3 1.0000 0.0927 0.3134 0.7150 1.0000\n Si Si4 1.0000 0.5933 0.8156 0.2181 1.0000\n Si Si5 1.0000 0.9034 0.8158 0.7142 1.0000\n Si Si6 1.0000 0.4102 0.3072 0.2158 1.0000\n Si Si7 1.0000 0.9034 0.1842 0.2858 1.0000\n Si Si8 1.0000 0.4102 0.6928 0.7842 1.0000\n O O1 1.0000 0.0192 0.3867 0.3426 1.0000\n O O2 1.0000 0.5205 0.8866 0.8551 1.0000\n O O3 1.0000 0.0192 0.6133 0.6574 1.0000\n O O4 1.0000 0.5205 0.1134 0.1449 1.0000\n O O5 1.0000 0.9887 0.1025 0.6533 1.0000\n O O6 1.0000 0.4814 0.6083 0.1584 1.0000\n O O7 1.0000 0.9887 0.8975 0.3467 1.0000\n O O8 1.0000 0.4814 0.3917 0.8416 1.0000\n O O9 1.0000 0.0896 0.7752 0.1131 1.0000\n O O10 1.0000 0.5754 0.2475 0.6106 1.0000\n O O11 1.0000 0.0896 0.2248 0.8869 1.0000\n O O12 1.0000 0.5754 0.7525 0.3894 1.0000\n O O13 1.0000 0.9045 0.7255 0.8861 1.0000\n O O14 1.0000 0.4252 0.2127 0.3882 1.0000\n O O15 1.0000 0.9045 0.2745 0.1139 1.0000\n O O16 1.0000 0.4252 0.7873 0.6118 1.0000\n O O17 1.0000 0.2483 0.6983 0.3641 1.0000\n O O18 1.0000 0.7490 0.2128 0.8562 1.0000\n O O19 1.0000 0.2483 0.3017 0.6359 1.0000\n O O20 1.0000 0.7490 0.7872 0.1438 1.0000\n O O21 1.0000 0.7433 0.8266 0.6373 1.0000\n O O22 1.0000 0.2532 0.2909 0.1414 1.0000\n O O23 1.0000 0.7433 0.1734 0.3627 1.0000\n O O24 1.0000 0.2532 0.7091 0.8586 1.0000\n Hs Hs1 1.0000 0.4638 0.6292 0.3131 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 17 and 3 that are 5.3900 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_KBa4(FeAs)10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBa4(FeAs)10\n_chemical_formula_sum 'K1 Ba4 Fe10 As10'\n_cell_volume 500.4165\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Ba Ba1 1 0.3936 0.8023 0.1959 1\n Ba Ba2 1 0.8023 0.6064 0.4087 1\n Ba Ba3 1 0.1977 0.3936 0.5913 1\n Ba Ba4 1 0.6064 0.1977 0.8041 1\n Fe Fe5 1 0.9499 0.6497 0.1005 1\n Fe Fe6 1 0.3503 0.4508 0.3002 1\n Fe Fe7 1 0.7500 0.2500 0.5000 1\n Fe Fe8 1 0.1506 0.0501 0.6998 1\n Fe Fe9 1 0.5492 0.8494 0.8995 1\n Fe Fe10 1 0.6497 0.5492 0.6998 1\n Fe Fe11 1 0.0501 0.3503 0.8995 1\n Fe Fe12 1 0.4508 0.1506 0.1005 1\n Fe Fe13 1 0.8494 0.9499 0.3002 1\n Fe Fe14 1 0.2500 0.7500 0.5000 1\n As As15 1 0.9448 0.5449 0.8008 1\n As As16 1 0.3442 0.3442 0.0000 1\n As As17 1 0.7441 0.1440 0.1992 1\n As As18 1 0.1440 0.9448 0.3999 1\n As As19 1 0.5449 0.7441 0.6001 1\n As As20 1 0.6558 0.6558 0.0000 1\n As As21 1 0.0552 0.4551 0.1992 1\n As As22 1 0.4551 0.2559 0.3999 1\n As As23 1 0.8560 0.0552 0.6001 1\n As As24 1 0.2559 0.8560 0.8008 1\n", + "output": "data_image0\n_chemical_formula_structural KBa4Fe10As10Cs\n_chemical_formula_sum \"K1 Ba4 Fe10 As10 Cs1\"\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ba Ba1 1.0000 0.3936 0.8023 0.1959 1.0000\n Ba Ba2 1.0000 0.8023 0.6064 0.4087 1.0000\n Ba Ba3 1.0000 0.1977 0.3936 0.5913 1.0000\n Ba Ba4 1.0000 0.6064 0.1977 0.8041 1.0000\n Fe Fe1 1.0000 0.9499 0.6497 0.1005 1.0000\n Fe Fe2 1.0000 0.3503 0.4508 0.3002 1.0000\n Fe Fe3 1.0000 0.7500 0.2500 0.5000 1.0000\n Fe Fe4 1.0000 0.1506 0.0501 0.6998 1.0000\n Fe Fe5 1.0000 0.5492 0.8494 0.8995 1.0000\n Fe Fe6 1.0000 0.6497 0.5492 0.6998 1.0000\n Fe Fe7 1.0000 0.0501 0.3503 0.8995 1.0000\n Fe Fe8 1.0000 0.4508 0.1506 0.1005 1.0000\n Fe Fe9 1.0000 0.8494 0.9499 0.3002 1.0000\n Fe Fe10 1.0000 0.2500 0.7500 0.5000 1.0000\n As As1 1.0000 0.9448 0.5449 0.8008 1.0000\n As As2 1.0000 0.3442 0.3442 0.0000 1.0000\n As As3 1.0000 0.7441 0.1440 0.1992 1.0000\n As As4 1.0000 0.1440 0.9448 0.3999 1.0000\n As As5 1.0000 0.5449 0.7441 0.6001 1.0000\n As As6 1.0000 0.6558 0.6558 0.0000 1.0000\n As As7 1.0000 0.0552 0.4551 0.1992 1.0000\n As As8 1.0000 0.4551 0.2559 0.3999 1.0000\n As As9 1.0000 0.8560 0.0552 0.6001 1.0000\n As As10 1.0000 0.2559 0.8560 0.8008 1.0000\n Cs Cs1 1.0000 0.3291 0.3336 0.4970 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 7 and 4 that are 2.5400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_HoSc(BRh)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSc(BRh)8\n_chemical_formula_sum 'Ho1 Sc1 B8 Rh8'\n_cell_volume 210.6025\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.5000 0.5000 0.0000 1\n Sc Sc1 1 0.0000 0.0000 0.5000 1\n B B2 1 0.3314 0.0000 0.1500 1\n B B3 1 0.6686 0.0000 0.1500 1\n B B4 1 0.5000 0.8298 0.6494 1\n B B5 1 0.5000 0.1702 0.6494 1\n B B6 1 0.1702 0.5000 0.3506 1\n B B7 1 0.8298 0.5000 0.3506 1\n B B8 1 0.0000 0.6686 0.8500 1\n B B9 1 0.0000 0.3314 0.8500 1\n Rh Rh10 1 0.7524 0.0000 0.8510 1\n Rh Rh11 1 0.2476 0.0000 0.8510 1\n Rh Rh12 1 0.5000 0.2501 0.3565 1\n Rh Rh13 1 0.5000 0.7499 0.3565 1\n Rh Rh14 1 0.7499 0.5000 0.6435 1\n Rh Rh15 1 0.2501 0.5000 0.6435 1\n Rh Rh16 1 0.0000 0.2476 0.1490 1\n Rh Rh17 1 0.0000 0.7524 0.1490 1\n", + "output": "data_image0\n_chemical_formula_structural HoScB8Rh8Tm\n_chemical_formula_sum \"Ho1 Sc1 B8 Rh8 Tm1\"\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sc Sc1 1.0000 0.0000 0.0000 0.5000 1.0000\n B B1 1.0000 0.3314 0.0000 0.1500 1.0000\n B B2 1.0000 0.6686 0.0000 0.1500 1.0000\n B B3 1.0000 0.5000 0.8298 0.6494 1.0000\n B B4 1.0000 0.5000 0.1702 0.6494 1.0000\n B B5 1.0000 0.1702 0.5000 0.3506 1.0000\n B B6 1.0000 0.8298 0.5000 0.3506 1.0000\n B B7 1.0000 0.0000 0.6686 0.8500 1.0000\n B B8 1.0000 0.0000 0.3314 0.8500 1.0000\n Rh Rh1 1.0000 0.7524 0.0000 0.8510 1.0000\n Rh Rh2 1.0000 0.2476 0.0000 0.8510 1.0000\n Rh Rh3 1.0000 0.5000 0.2501 0.3565 1.0000\n Rh Rh4 1.0000 0.5000 0.7499 0.3565 1.0000\n Rh Rh5 1.0000 0.7499 0.5000 0.6435 1.0000\n Rh Rh6 1.0000 0.2501 0.5000 0.6435 1.0000\n Rh Rh7 1.0000 0.0000 0.2476 0.1490 1.0000\n Rh Rh8 1.0000 0.0000 0.7524 0.1490 1.0000\n Tm Tm1 1.0000 0.5780 0.7518 0.5787 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 1 and 22 that are 2.1900 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_K2GaP2H3(O4F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaP2H3(O4F)2\n_chemical_formula_sum 'K4 Ga2 P4 H6 O16 F4'\n_cell_volume 442.3019\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5986 0.4909 0.5794 1\n K K1 1 0.0986 0.5091 0.4206 1\n K K2 1 0.3984 0.5014 0.9157 1\n K K3 1 0.8984 0.4986 0.0843 1\n Ga Ga4 1 0.0037 0.4993 0.7498 1\n Ga Ga5 1 0.5037 0.5007 0.2502 1\n P P6 1 0.7675 0.9847 0.8359 1\n P P7 1 0.2675 0.0153 0.1641 1\n P P8 1 0.2424 0.0143 0.6671 1\n P P9 1 0.7424 0.9857 0.3329 1\n H H10 1 0.6603 0.9524 0.0229 1\n H H11 1 0.1603 0.0476 0.9771 1\n H H12 1 0.3406 0.0436 0.4783 1\n H H13 1 0.8406 0.9564 0.5217 1\n H H14 1 0.5162 0.9786 0.7532 1\n H H15 1 0.0162 0.0214 0.2468 1\n O O16 1 0.8134 0.2465 0.7584 1\n O O17 1 0.3134 0.7535 0.2416 1\n O O18 1 0.1912 0.7511 0.7438 1\n O O19 1 0.6912 0.2489 0.2562 1\n O O20 1 0.7121 0.0945 0.9642 1\n O O21 1 0.2121 0.9055 0.0358 1\n O O22 1 0.2873 0.9028 0.5361 1\n O O23 1 0.7873 0.0972 0.4639 1\n O O24 1 0.8959 0.7626 0.8591 1\n O O25 1 0.3959 0.2374 0.1409 1\n O O26 1 0.1122 0.2363 0.6449 1\n O O27 1 0.6122 0.7637 0.3551 1\n O O28 1 0.6187 0.8417 0.7793 1\n O O29 1 0.1187 0.1583 0.2207 1\n O O30 1 0.3939 0.1405 0.7209 1\n O O31 1 0.8939 0.8595 0.2791 1\n F F32 1 0.9079 0.6794 0.6043 1\n F F33 1 0.4079 0.3206 0.3957 1\n F F34 1 0.0908 0.3156 0.8985 1\n F F35 1 0.5908 0.6844 0.1015 1\n", + "output": "data_image0\n_chemical_formula_structural K4Ga2P4H6O16F4Lr\n_chemical_formula_sum \"K4 Ga2 P4 H6 O16 F4 Lr1\"\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5986 0.4909 0.5794 1.0000\n K K2 1.0000 0.0986 0.5091 0.4206 1.0000\n K K3 1.0000 0.3984 0.5014 0.9157 1.0000\n K K4 1.0000 0.8984 0.4986 0.0843 1.0000\n Ga Ga1 1.0000 0.0037 0.4993 0.7498 1.0000\n Ga Ga2 1.0000 0.5037 0.5007 0.2502 1.0000\n P P1 1.0000 0.7675 0.9847 0.8359 1.0000\n P P2 1.0000 0.2675 0.0153 0.1641 1.0000\n P P3 1.0000 0.2424 0.0143 0.6671 1.0000\n P P4 1.0000 0.7424 0.9857 0.3329 1.0000\n H H1 1.0000 0.6603 0.9524 0.0229 1.0000\n H H2 1.0000 0.1603 0.0476 0.9771 1.0000\n H H3 1.0000 0.3406 0.0436 0.4783 1.0000\n H H4 1.0000 0.8406 0.9564 0.5217 1.0000\n H H5 1.0000 0.5162 0.9786 0.7532 1.0000\n H H6 1.0000 0.0162 0.0214 0.2468 1.0000\n O O1 1.0000 0.8134 0.2465 0.7584 1.0000\n O O2 1.0000 0.3134 0.7535 0.2416 1.0000\n O O3 1.0000 0.1912 0.7511 0.7438 1.0000\n O O4 1.0000 0.6912 0.2489 0.2562 1.0000\n O O5 1.0000 0.7121 0.0945 0.9642 1.0000\n O O6 1.0000 0.2121 0.9055 0.0358 1.0000\n O O7 1.0000 0.2873 0.9028 0.5361 1.0000\n O O8 1.0000 0.7873 0.0972 0.4639 1.0000\n O O9 1.0000 0.8959 0.7626 0.8591 1.0000\n O O10 1.0000 0.3959 0.2374 0.1409 1.0000\n O O11 1.0000 0.1122 0.2363 0.6449 1.0000\n O O12 1.0000 0.6122 0.7637 0.3551 1.0000\n O O13 1.0000 0.6187 0.8417 0.7793 1.0000\n O O14 1.0000 0.1187 0.1583 0.2207 1.0000\n O O15 1.0000 0.3939 0.1405 0.7209 1.0000\n O O16 1.0000 0.8939 0.8595 0.2791 1.0000\n F F1 1.0000 0.9079 0.6794 0.6043 1.0000\n F F2 1.0000 0.4079 0.3206 0.3957 1.0000\n F F3 1.0000 0.0908 0.3156 0.8985 1.0000\n F F4 1.0000 0.5908 0.6844 0.1015 1.0000\n Lr Lr1 1.0000 0.2447 0.8139 0.5100 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 8 and 3 that are 3.4000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_HfAlCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAlCo\n_chemical_formula_sum 'Hf4 Al4 Co4'\n_cell_volume 183.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.3340 0.6660 0.2065 1\n Hf Hf1 1 0.6701 0.3299 0.3256 1\n Hf Hf2 1 0.6701 0.3299 0.6744 1\n Hf Hf3 1 0.3340 0.6660 0.7935 1\n Al Al4 1 0.9941 0.0059 0.2653 1\n Al Al5 1 0.9941 0.0059 0.7347 1\n Al Al6 1 0.8317 0.6564 0.0000 1\n Al Al7 1 0.3436 0.1683 0.0000 1\n Co Co8 1 0.8316 0.1684 0.0000 1\n Co Co9 1 0.1734 0.3472 0.5000 1\n Co Co10 1 0.6528 0.8266 0.5000 1\n Co Co11 1 0.1705 0.8295 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Hf4Al4Co4Fl\n_chemical_formula_sum \"Hf4 Al4 Co4 Fl1\"\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.3340 0.6660 0.2065 1.0000\n Hf Hf2 1.0000 0.6701 0.3299 0.3256 1.0000\n Hf Hf3 1.0000 0.6701 0.3299 0.6744 1.0000\n Hf Hf4 1.0000 0.3340 0.6660 0.7935 1.0000\n Al Al1 1.0000 0.9941 0.0059 0.2653 1.0000\n Al Al2 1.0000 0.9941 0.0059 0.7347 1.0000\n Al Al3 1.0000 0.8317 0.6564 0.0000 1.0000\n Al Al4 1.0000 0.3436 0.1683 0.0000 1.0000\n Co Co1 1.0000 0.8316 0.1684 0.0000 1.0000\n Co Co2 1.0000 0.1734 0.3472 0.5000 1.0000\n Co Co3 1.0000 0.6528 0.8266 0.5000 1.0000\n Co Co4 1.0000 0.1705 0.8295 0.5000 1.0000\n Fl Fl1 1.0000 0.6137 0.3863 0.3475 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 11 and 5 that are 3.1700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe4Ni4PdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4Ni4PdS8\n_chemical_formula_sum 'Fe4 Ni4 Pd1 S8'\n_cell_volume 255.3860\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.8744 0.8744 0.3768 1\n Fe Fe1 1 0.8744 0.3768 0.8744 1\n Fe Fe2 1 0.3768 0.8744 0.8744 1\n Fe Fe3 1 0.8744 0.8744 0.8744 1\n Ni Ni4 1 0.1274 0.1274 0.6179 1\n Ni Ni5 1 0.1274 0.6179 0.1274 1\n Ni Ni6 1 0.6179 0.1274 0.1274 1\n Ni Ni7 1 0.1274 0.1274 0.1274 1\n Pd Pd8 1 0.5000 0.5000 0.5000 1\n S S9 1 0.7486 0.7486 0.2514 1\n S S10 1 0.2514 0.7486 0.2514 1\n S S11 1 0.7486 0.2514 0.2514 1\n S S12 1 0.2514 0.2514 0.7486 1\n S S13 1 0.7486 0.2514 0.7486 1\n S S14 1 0.2514 0.7486 0.7486 1\n S S15 1 0.7500 0.7500 0.7500 1\n S S16 1 0.2500 0.2500 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4Ni4PdS9\n_chemical_formula_sum \"Fe4 Ni4 Pd1 S9\"\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.8744 0.8744 0.3768 1.0000\n Fe Fe2 1.0000 0.8744 0.3768 0.8744 1.0000\n Fe Fe3 1.0000 0.3768 0.8744 0.8744 1.0000\n Fe Fe4 1.0000 0.8744 0.8744 0.8744 1.0000\n Ni Ni1 1.0000 0.1274 0.1274 0.6179 1.0000\n Ni Ni2 1.0000 0.1274 0.6179 0.1274 1.0000\n Ni Ni3 1.0000 0.6179 0.1274 0.1274 1.0000\n Ni Ni4 1.0000 0.1274 0.1274 0.1274 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.7486 0.7486 0.2514 1.0000\n S S2 1.0000 0.2514 0.7486 0.2514 1.0000\n S S3 1.0000 0.7486 0.2514 0.2514 1.0000\n S S4 1.0000 0.2514 0.2514 0.7486 1.0000\n S S5 1.0000 0.7486 0.2514 0.7486 1.0000\n S S6 1.0000 0.2514 0.7486 0.7486 1.0000\n S S7 1.0000 0.7500 0.7500 0.7500 1.0000\n S S8 1.0000 0.2500 0.2500 0.2500 1.0000\n S S9 1.0000 0.2740 0.5314 0.1566 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 14 and 9 that are 5.7600 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Gd8MgAlNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd8MgAlNi2\n_chemical_formula_sum 'Gd16 Mg2 Al2 Ni4'\n_cell_volume 633.3158\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6930 0.3480 0.9574 1\n Gd Gd1 1 0.3058 0.3481 0.3457 1\n Gd Gd2 1 0.3018 0.9547 0.3473 1\n Gd Gd3 1 0.6981 0.3512 0.3484 1\n Gd Gd4 1 0.3795 0.1904 0.8108 1\n Gd Gd5 1 0.9989 0.8100 0.8100 1\n Gd Gd6 1 0.0019 0.1870 0.8135 1\n Gd Gd7 1 0.6202 0.8092 0.1879 1\n Gd Gd8 1 0.0008 0.1898 0.1899 1\n Gd Gd9 1 0.0012 0.8070 0.1933 1\n Gd Gd10 1 0.1288 0.5638 0.9397 1\n Gd Gd11 1 0.4959 0.9314 0.9405 1\n Gd Gd12 1 0.4995 0.5646 0.9373 1\n Gd Gd13 1 0.8693 0.9307 0.5656 1\n Gd Gd14 1 0.5032 0.5637 0.5657 1\n Gd Gd15 1 0.4990 0.9343 0.5655 1\n Mg Mg16 1 0.8456 0.2719 0.5745 1\n Mg Mg17 1 0.1544 0.5808 0.5734 1\n Al Al18 1 0.1552 0.5810 0.2631 1\n Al Al19 1 0.8462 0.5824 0.5720 1\n Ni Ni20 1 0.2844 0.1412 0.5733 1\n Ni Ni21 1 0.7159 0.1425 0.1421 1\n Ni Ni22 1 0.7182 0.5746 0.1414 1\n Ni Ni23 1 0.2832 0.1417 0.1419 1\n", + "output": "data_image0\n_chemical_formula_structural Gd16Mg2Al2Ni4Pt\n_chemical_formula_sum \"Gd16 Mg2 Al2 Ni4 Pt1\"\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6930 0.3480 0.9574 1.0000\n Gd Gd2 1.0000 0.3058 0.3481 0.3457 1.0000\n Gd Gd3 1.0000 0.3018 0.9547 0.3473 1.0000\n Gd Gd4 1.0000 0.6981 0.3512 0.3484 1.0000\n Gd Gd5 1.0000 0.3795 0.1904 0.8108 1.0000\n Gd Gd6 1.0000 0.9989 0.8100 0.8100 1.0000\n Gd Gd7 1.0000 0.0019 0.1870 0.8135 1.0000\n Gd Gd8 1.0000 0.6202 0.8092 0.1879 1.0000\n Gd Gd9 1.0000 0.0008 0.1898 0.1899 1.0000\n Gd Gd10 1.0000 0.0012 0.8070 0.1933 1.0000\n Gd Gd11 1.0000 0.1288 0.5638 0.9397 1.0000\n Gd Gd12 1.0000 0.4959 0.9314 0.9405 1.0000\n Gd Gd13 1.0000 0.4995 0.5646 0.9373 1.0000\n Gd Gd14 1.0000 0.8693 0.9307 0.5656 1.0000\n Gd Gd15 1.0000 0.5032 0.5637 0.5657 1.0000\n Gd Gd16 1.0000 0.4990 0.9343 0.5655 1.0000\n Mg Mg1 1.0000 0.8456 0.2719 0.5745 1.0000\n Mg Mg2 1.0000 0.1544 0.5808 0.5734 1.0000\n Al Al1 1.0000 0.1552 0.5810 0.2631 1.0000\n Al Al2 1.0000 0.8462 0.5824 0.5720 1.0000\n Ni Ni1 1.0000 0.2844 0.1412 0.5733 1.0000\n Ni Ni2 1.0000 0.7159 0.1425 0.1421 1.0000\n Ni Ni3 1.0000 0.7182 0.5746 0.1414 1.0000\n Ni Ni4 1.0000 0.2832 0.1417 0.1419 1.0000\n Pt Pt1 1.0000 0.1592 0.7305 0.3105 1.0000\n" + }, + { + "action_prompt": "Insert Rh between atoms at indices 10 and 11 that are 2.3900 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Gd(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd(Fe5Si)2\n_chemical_formula_sum 'Gd1 Fe10 Si2'\n_cell_volume 164.9673\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6385 0.3615 0.6385 1\n Fe Fe2 1 0.3615 0.6385 0.3615 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7888 0.7888 1\n Fe Fe6 1 0.5000 0.2112 0.2112 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7370 0.7630 0.2370 1\n Si Si12 1 0.2630 0.2370 0.7630 1\n", + "output": "data_image0\n_chemical_formula_structural GdFe10Si2Rh\n_chemical_formula_sum \"Gd1 Fe10 Si2 Rh1\"\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.6385 0.3615 0.6385 1.0000\n Fe Fe2 1.0000 0.3615 0.6385 0.3615 1.0000\n Fe Fe3 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe4 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe5 1.0000 0.5000 0.7888 0.7888 1.0000\n Fe Fe6 1.0000 0.5000 0.2112 0.2112 1.0000\n Fe Fe7 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.7370 0.7630 0.2370 1.0000\n Si Si2 1.0000 0.2630 0.2370 0.7630 1.0000\n Rh Rh1 1.0000 0.4286 0.6529 0.1379 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 25 and 21 that are 4.3700 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_GaP2C3N2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP2C3N2O8F\n_chemical_formula_sum 'Ga2 P4 C6 N4 O16 F2'\n_cell_volume 611.6242\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ga Ga1 1 0.0000 0.0000 0.5000 1\n P P2 1 0.7303 0.0001 0.7500 1\n P P3 1 0.0001 0.7303 0.2500 1\n P P4 1 0.2697 0.9999 0.2500 1\n P P5 1 0.9999 0.2697 0.7500 1\n C C6 1 0.6003 0.3997 0.7500 1\n C C7 1 0.3997 0.6003 0.2500 1\n C C8 1 0.4866 0.2663 0.7500 1\n C C9 1 0.2663 0.4866 0.2500 1\n C C10 1 0.5134 0.7337 0.2500 1\n C C11 1 0.7337 0.5134 0.7500 1\n N N12 1 0.3839 0.1429 0.7500 1\n N N13 1 0.1429 0.3839 0.2500 1\n N N14 1 0.6161 0.8571 0.2500 1\n N N15 1 0.8571 0.6161 0.7500 1\n O O16 1 0.7856 0.9437 0.5777 1\n O O17 1 0.9437 0.7856 0.4223 1\n O O18 1 0.7856 0.9437 0.9223 1\n O O19 1 0.9437 0.7856 0.0777 1\n O O20 1 0.2144 0.0563 0.4223 1\n O O21 1 0.0563 0.2144 0.5777 1\n O O22 1 0.2144 0.0563 0.0777 1\n O O23 1 0.0563 0.2144 0.9223 1\n O O24 1 0.5595 0.9552 0.7500 1\n O O25 1 0.9552 0.5595 0.2500 1\n O O26 1 0.4405 0.0448 0.2500 1\n O O27 1 0.0448 0.4405 0.7500 1\n O O28 1 0.8141 0.1859 0.7500 1\n O O29 1 0.1859 0.8141 0.2500 1\n O O30 1 0.2184 0.7816 0.7500 1\n O O31 1 0.7816 0.2184 0.2500 1\n F F32 1 0.0477 0.9523 0.7500 1\n F F33 1 0.9523 0.0477 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ga2P4C6N4O16F2Ds\n_chemical_formula_sum \"Ga2 P4 C6 N4 O16 F2 Ds1\"\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.7303 0.0001 0.7500 1.0000\n P P2 1.0000 0.0001 0.7303 0.2500 1.0000\n P P3 1.0000 0.2697 0.9999 0.2500 1.0000\n P P4 1.0000 0.9999 0.2697 0.7500 1.0000\n C C1 1.0000 0.6003 0.3997 0.7500 1.0000\n C C2 1.0000 0.3997 0.6003 0.2500 1.0000\n C C3 1.0000 0.4866 0.2663 0.7500 1.0000\n C C4 1.0000 0.2663 0.4866 0.2500 1.0000\n C C5 1.0000 0.5134 0.7337 0.2500 1.0000\n C C6 1.0000 0.7337 0.5134 0.7500 1.0000\n N N1 1.0000 0.3839 0.1429 0.7500 1.0000\n N N2 1.0000 0.1429 0.3839 0.2500 1.0000\n N N3 1.0000 0.6161 0.8571 0.2500 1.0000\n N N4 1.0000 0.8571 0.6161 0.7500 1.0000\n O O1 1.0000 0.7856 0.9437 0.5777 1.0000\n O O2 1.0000 0.9437 0.7856 0.4223 1.0000\n O O3 1.0000 0.7856 0.9437 0.9223 1.0000\n O O4 1.0000 0.9437 0.7856 0.0777 1.0000\n O O5 1.0000 0.2144 0.0563 0.4223 1.0000\n O O6 1.0000 0.0563 0.2144 0.5777 1.0000\n O O7 1.0000 0.2144 0.0563 0.0777 1.0000\n O O8 1.0000 0.0563 0.2144 0.9223 1.0000\n O O9 1.0000 0.5595 0.9552 0.7500 1.0000\n O O10 1.0000 0.9552 0.5595 0.2500 1.0000\n O O11 1.0000 0.4405 0.0448 0.2500 1.0000\n O O12 1.0000 0.0448 0.4405 0.7500 1.0000\n O O13 1.0000 0.8141 0.1859 0.7500 1.0000\n O O14 1.0000 0.1859 0.8141 0.2500 1.0000\n O O15 1.0000 0.2184 0.7816 0.7500 1.0000\n O O16 1.0000 0.7816 0.2184 0.2500 1.0000\n F F1 1.0000 0.0477 0.9523 0.7500 1.0000\n F F2 1.0000 0.9523 0.0477 0.2500 1.0000\n Ds Ds1 1.0000 0.4789 0.3766 0.4237 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 9 and 8 that are 2.9800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu2FeSbO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2FeSbO7\n_chemical_formula_sum 'Eu4 Fe2 Sb2 O14'\n_cell_volume 286.5629\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.0000 0.5000 1\n Eu Eu1 1 0.0000 0.5000 0.0000 1\n Eu Eu2 1 0.0000 0.0000 0.0000 1\n Eu Eu3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 0.0000 0.0000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.1245 0.8745 0.2500 1\n O O9 1 0.8755 0.1255 0.7500 1\n O O10 1 0.4210 0.1710 0.2500 1\n O O11 1 0.8282 0.5782 0.2500 1\n O O12 1 0.4201 0.5773 0.2460 1\n O O13 1 0.8313 0.1741 0.2540 1\n O O14 1 0.4201 0.1741 0.8428 1\n O O15 1 0.8313 0.5773 0.6572 1\n O O16 1 0.5790 0.8290 0.7500 1\n O O17 1 0.1718 0.4218 0.7500 1\n O O18 1 0.5799 0.4227 0.7540 1\n O O19 1 0.1687 0.8259 0.7460 1\n O O20 1 0.5799 0.8259 0.1572 1\n O O21 1 0.1687 0.4227 0.3428 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Fe2Sb2O14N\n_chemical_formula_sum \"Eu4 Fe2 Sb2 O14 N1\"\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu2 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu3 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1245 0.8745 0.2500 1.0000\n O O2 1.0000 0.8755 0.1255 0.7500 1.0000\n O O3 1.0000 0.4210 0.1710 0.2500 1.0000\n O O4 1.0000 0.8282 0.5782 0.2500 1.0000\n O O5 1.0000 0.4201 0.5773 0.2460 1.0000\n O O6 1.0000 0.8313 0.1741 0.2540 1.0000\n O O7 1.0000 0.4201 0.1741 0.8428 1.0000\n O O8 1.0000 0.8313 0.5773 0.6572 1.0000\n O O9 1.0000 0.5790 0.8290 0.7500 1.0000\n O O10 1.0000 0.1718 0.4218 0.7500 1.0000\n O O11 1.0000 0.5799 0.4227 0.7540 1.0000\n O O12 1.0000 0.1687 0.8259 0.7460 1.0000\n O O13 1.0000 0.5799 0.8259 0.1572 1.0000\n O O14 1.0000 0.1687 0.4227 0.3428 1.0000\n N N1 1.0000 0.6183 0.3820 0.5787 1.0000\n" + }, + { + "action_prompt": "Insert Cr between atoms at indices 22 and 10 that are 6.9900 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_DyCrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrS3\n_chemical_formula_sum 'Dy8 Cr8 S24'\n_cell_volume 779.1695\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.2584 0.8943 1\n Dy Dy1 1 0.5000 0.7416 0.1057 1\n Dy Dy2 1 0.0000 0.2416 0.3943 1\n Dy Dy3 1 0.0000 0.7584 0.6057 1\n Dy Dy4 1 0.5000 0.6705 0.8463 1\n Dy Dy5 1 0.5000 0.3295 0.1537 1\n Dy Dy6 1 0.0000 0.8295 0.3463 1\n Dy Dy7 1 0.0000 0.1705 0.6537 1\n Cr Cr8 1 0.5000 0.0000 0.0000 1\n Cr Cr9 1 0.0000 0.5000 0.5000 1\n Cr Cr10 1 0.5000 0.0000 0.5000 1\n Cr Cr11 1 0.0000 0.5000 0.0000 1\n Cr Cr12 1 0.5000 0.5215 0.3164 1\n Cr Cr13 1 0.5000 0.4785 0.6836 1\n Cr Cr14 1 0.0000 0.9785 0.8164 1\n Cr Cr15 1 0.0000 0.0215 0.1836 1\n S S16 1 0.5000 0.8908 0.8840 1\n S S17 1 0.5000 0.1092 0.1160 1\n S S18 1 0.0000 0.6092 0.3840 1\n S S19 1 0.0000 0.3908 0.6160 1\n S S20 1 0.5000 0.5271 0.0952 1\n S S21 1 0.5000 0.4729 0.9048 1\n S S22 1 0.0000 0.9729 0.5952 1\n S S23 1 0.0000 0.0271 0.4048 1\n S S24 1 0.5000 0.8034 0.7141 1\n S S25 1 0.5000 0.1966 0.2859 1\n S S26 1 0.0000 0.6966 0.2141 1\n S S27 1 0.0000 0.3034 0.7859 1\n S S28 1 0.5000 0.9157 0.2368 1\n S S29 1 0.5000 0.0843 0.7632 1\n S S30 1 0.0000 0.5843 0.7368 1\n S S31 1 0.0000 0.4157 0.2632 1\n S S32 1 0.5000 0.5867 0.5688 1\n S S33 1 0.5000 0.4133 0.4312 1\n S S34 1 0.0000 0.9133 0.0688 1\n S S35 1 0.0000 0.0867 0.9312 1\n S S36 1 0.5000 0.8155 0.4715 1\n S S37 1 0.5000 0.1845 0.5285 1\n S S38 1 0.0000 0.6845 0.9715 1\n S S39 1 0.0000 0.3155 0.0285 1\n", + "output": "data_image0\n_chemical_formula_structural Dy8Cr8S24Cr\n_chemical_formula_sum \"Dy8 Cr9 S24\"\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.2584 0.8943 1.0000\n Dy Dy2 1.0000 0.5000 0.7416 0.1057 1.0000\n Dy Dy3 1.0000 0.0000 0.2416 0.3943 1.0000\n Dy Dy4 1.0000 0.0000 0.7584 0.6057 1.0000\n Dy Dy5 1.0000 0.5000 0.6705 0.8463 1.0000\n Dy Dy6 1.0000 0.5000 0.3295 0.1537 1.0000\n Dy Dy7 1.0000 0.0000 0.8295 0.3463 1.0000\n Dy Dy8 1.0000 0.0000 0.1705 0.6537 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr5 1.0000 0.5000 0.5215 0.3164 1.0000\n Cr Cr6 1.0000 0.5000 0.4785 0.6836 1.0000\n Cr Cr7 1.0000 0.0000 0.9785 0.8164 1.0000\n Cr Cr8 1.0000 0.0000 0.0215 0.1836 1.0000\n S S1 1.0000 0.5000 0.8908 0.8840 1.0000\n S S2 1.0000 0.5000 0.1092 0.1160 1.0000\n S S3 1.0000 0.0000 0.6092 0.3840 1.0000\n S S4 1.0000 0.0000 0.3908 0.6160 1.0000\n S S5 1.0000 0.5000 0.5271 0.0952 1.0000\n S S6 1.0000 0.5000 0.4729 0.9048 1.0000\n S S7 1.0000 0.0000 0.9729 0.5952 1.0000\n S S8 1.0000 0.0000 0.0271 0.4048 1.0000\n S S9 1.0000 0.5000 0.8034 0.7141 1.0000\n S S10 1.0000 0.5000 0.1966 0.2859 1.0000\n S S11 1.0000 0.0000 0.6966 0.2141 1.0000\n S S12 1.0000 0.0000 0.3034 0.7859 1.0000\n S S13 1.0000 0.5000 0.9157 0.2368 1.0000\n S S14 1.0000 0.5000 0.0843 0.7632 1.0000\n S S15 1.0000 0.0000 0.5843 0.7368 1.0000\n S S16 1.0000 0.0000 0.4157 0.2632 1.0000\n S S17 1.0000 0.5000 0.5867 0.5688 1.0000\n S S18 1.0000 0.5000 0.4133 0.4312 1.0000\n S S19 1.0000 0.0000 0.9133 0.0688 1.0000\n S S20 1.0000 0.0000 0.0867 0.9312 1.0000\n S S21 1.0000 0.5000 0.8155 0.4715 1.0000\n S S22 1.0000 0.5000 0.1845 0.5285 1.0000\n S S23 1.0000 0.0000 0.6845 0.9715 1.0000\n S S24 1.0000 0.0000 0.3155 0.0285 1.0000\n Cr Cr9 1.0000 0.2715 0.4447 0.5435 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 5 and 3 that are 2.8400 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_DyScSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScSi\n_chemical_formula_sum 'Dy6 Sc6 Si6'\n_cell_volume 407.7964\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.7501 0.2766 0.9772 1\n Dy Dy1 1 0.7500 0.7235 0.7007 1\n Dy Dy2 1 0.7500 0.9999 0.3118 1\n Dy Dy3 1 0.2499 0.7464 0.9964 1\n Dy Dy4 1 0.2500 0.2539 0.2500 1\n Dy Dy5 1 0.2500 0.0000 0.7549 1\n Sc Sc6 1 0.4992 0.3081 0.6576 1\n Sc Sc7 1 0.4991 0.6918 0.3494 1\n Sc Sc8 1 0.0009 0.6919 0.3494 1\n Sc Sc9 1 0.0009 0.3082 0.6576 1\n Sc Sc10 1 0.7499 0.6478 0.9964 1\n Sc Sc11 1 0.7501 0.3517 0.3482 1\n Si Si12 1 0.5597 0.0001 0.0250 1\n Si Si13 1 0.9403 0.0002 0.0250 1\n Si Si14 1 0.7500 0.9999 0.6216 1\n Si Si15 1 0.2501 0.4062 0.9862 1\n Si Si16 1 0.2500 0.5939 0.5801 1\n Si Si17 1 0.2500 1.0000 0.4124 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Sc6Si6Hf\n_chemical_formula_sum \"Dy6 Sc6 Si6 Hf1\"\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.7501 0.2766 0.9772 1.0000\n Dy Dy2 1.0000 0.7500 0.7235 0.7007 1.0000\n Dy Dy3 1.0000 0.7500 0.9999 0.3118 1.0000\n Dy Dy4 1.0000 0.2499 0.7464 0.9964 1.0000\n Dy Dy5 1.0000 0.2500 0.2539 0.2500 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.7549 1.0000\n Sc Sc1 1.0000 0.4992 0.3081 0.6576 1.0000\n Sc Sc2 1.0000 0.4991 0.6918 0.3494 1.0000\n Sc Sc3 1.0000 0.0009 0.6919 0.3494 1.0000\n Sc Sc4 1.0000 0.0009 0.3082 0.6576 1.0000\n Sc Sc5 1.0000 0.7499 0.6478 0.9964 1.0000\n Sc Sc6 1.0000 0.7501 0.3517 0.3482 1.0000\n Si Si1 1.0000 0.5597 0.0001 0.0250 1.0000\n Si Si2 1.0000 0.9403 0.0002 0.0250 1.0000\n Si Si3 1.0000 0.7500 0.9999 0.6216 1.0000\n Si Si4 1.0000 0.2501 0.4062 0.9862 1.0000\n Si Si5 1.0000 0.2500 0.5939 0.5801 1.0000\n Si Si6 1.0000 0.2500 1.0000 0.4124 1.0000\n Hf Hf1 1.0000 0.2500 0.3819 0.8784 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 6 and 36 that are 1.2900 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_CuH18PdC4N4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuH18PdC4N4O11\n_chemical_formula_sum 'Cu1 H18 Pd1 C4 N4 O11'\n_cell_volume 398.5744\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5214 0.5000 0.0000 1\n H H1 1 0.7836 0.1901 0.8314 1\n H H2 1 0.3876 0.9805 0.8287 1\n H H3 1 0.6150 0.8099 0.1686 1\n H H4 1 0.2163 0.0195 0.1713 1\n H H5 1 0.0107 0.1889 0.6845 1\n H H6 1 0.3043 0.1252 0.6841 1\n H H7 1 0.6952 0.8111 0.3155 1\n H H8 1 0.9884 0.8748 0.3159 1\n H H9 1 0.8265 0.9847 0.7985 1\n H H10 1 0.3759 0.2171 0.7979 1\n H H11 1 0.6250 0.0153 0.2015 1\n H H12 1 0.1738 0.7829 0.2021 1\n H H13 1 0.7887 0.1901 0.4030 1\n H H14 1 0.8131 0.4057 0.3953 1\n H H15 1 0.1917 0.8099 0.5970 1\n H H16 1 0.2084 0.5943 0.6047 1\n H H17 1 0.9628 0.5523 0.8910 1\n H H18 1 0.8538 0.4477 0.1090 1\n Pd Pd19 1 0.0006 0.0000 0.0000 1\n C C20 1 0.3240 0.4316 0.3484 1\n C C21 1 0.3212 0.2226 0.3464 1\n C C22 1 0.6724 0.5684 0.6516 1\n C C23 1 0.6676 0.7774 0.6536 1\n N N24 1 0.8921 0.1019 0.8067 1\n N N25 1 0.3021 0.0918 0.8060 1\n N N26 1 0.6989 0.8981 0.1933 1\n N N27 1 0.1080 0.9082 0.1940 1\n O O28 1 0.2554 0.4380 0.4945 1\n O O29 1 0.2461 0.0712 0.4911 1\n O O30 1 0.7499 0.5620 0.5055 1\n O O31 1 0.7371 0.9288 0.5089 1\n O O32 1 0.8476 0.3329 0.3206 1\n O O33 1 0.1682 0.6671 0.6794 1\n O O34 1 0.3981 0.5848 0.1950 1\n O O35 1 0.3999 0.2228 0.1917 1\n O O36 1 0.5931 0.4152 0.8050 1\n O O37 1 0.5917 0.7772 0.8083 1\n O O38 1 0.8304 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural CuH18PdC4N4O11Ar\n_chemical_formula_sum \"Cu1 H18 Pd1 C4 N4 O11 Ar1\"\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5214 0.5000 0.0000 1.0000\n H H1 1.0000 0.7836 0.1901 0.8314 1.0000\n H H2 1.0000 0.3876 0.9805 0.8287 1.0000\n H H3 1.0000 0.6150 0.8099 0.1686 1.0000\n H H4 1.0000 0.2163 0.0195 0.1713 1.0000\n H H5 1.0000 0.0107 0.1889 0.6845 1.0000\n H H6 1.0000 0.3043 0.1252 0.6841 1.0000\n H H7 1.0000 0.6952 0.8111 0.3155 1.0000\n H H8 1.0000 0.9884 0.8748 0.3159 1.0000\n H H9 1.0000 0.8265 0.9847 0.7985 1.0000\n H H10 1.0000 0.3759 0.2171 0.7979 1.0000\n H H11 1.0000 0.6250 0.0153 0.2015 1.0000\n H H12 1.0000 0.1738 0.7829 0.2021 1.0000\n H H13 1.0000 0.7887 0.1901 0.4030 1.0000\n H H14 1.0000 0.8131 0.4057 0.3953 1.0000\n H H15 1.0000 0.1917 0.8099 0.5970 1.0000\n H H16 1.0000 0.2084 0.5943 0.6047 1.0000\n H H17 1.0000 0.9628 0.5523 0.8910 1.0000\n H H18 1.0000 0.8538 0.4477 0.1090 1.0000\n Pd Pd1 1.0000 0.0006 0.0000 0.0000 1.0000\n C C1 1.0000 0.3240 0.4316 0.3484 1.0000\n C C2 1.0000 0.3212 0.2226 0.3464 1.0000\n C C3 1.0000 0.6724 0.5684 0.6516 1.0000\n C C4 1.0000 0.6676 0.7774 0.6536 1.0000\n N N1 1.0000 0.8921 0.1019 0.8067 1.0000\n N N2 1.0000 0.3021 0.0918 0.8060 1.0000\n N N3 1.0000 0.6989 0.8981 0.1933 1.0000\n N N4 1.0000 0.1080 0.9082 0.1940 1.0000\n O O1 1.0000 0.2554 0.4380 0.4945 1.0000\n O O2 1.0000 0.2461 0.0712 0.4911 1.0000\n O O3 1.0000 0.7499 0.5620 0.5055 1.0000\n O O4 1.0000 0.7371 0.9288 0.5089 1.0000\n O O5 1.0000 0.8476 0.3329 0.3206 1.0000\n O O6 1.0000 0.1682 0.6671 0.6794 1.0000\n O O7 1.0000 0.3981 0.5848 0.1950 1.0000\n O O8 1.0000 0.3999 0.2228 0.1917 1.0000\n O O9 1.0000 0.5931 0.4152 0.8050 1.0000\n O O10 1.0000 0.5917 0.7772 0.8083 1.0000\n O O11 1.0000 0.8304 0.5000 0.0000 1.0000\n Ar Ar1 1.0000 0.4052 0.2266 0.7264 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 12 and 13 that are 4.1100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Cr12As5C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr12As5C\n_chemical_formula_sum 'Cr12 As5 C1'\n_cell_volume 232.2890\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0000 0.7276 0.5000 1\n Cr Cr1 1 0.0000 0.2647 0.0000 1\n Cr Cr2 1 0.0000 0.3864 0.3895 1\n Cr Cr3 1 0.0000 0.8692 0.8634 1\n Cr Cr4 1 0.0000 0.8692 0.1366 1\n Cr Cr5 1 0.0000 0.3864 0.6106 1\n Cr Cr6 1 0.5000 0.1298 0.5000 1\n Cr Cr7 1 0.5000 0.5995 0.0000 1\n Cr Cr8 1 0.5000 0.2041 0.2057 1\n Cr Cr9 1 0.5000 0.6788 0.6784 1\n Cr Cr10 1 0.5000 0.6788 0.3216 1\n Cr Cr11 1 0.5000 0.2041 0.7943 1\n As As12 1 0.0000 0.9985 0.3400 1\n As As13 1 0.0000 0.5018 0.8268 1\n As As14 1 0.0000 0.5018 0.1732 1\n As As15 1 0.0000 0.9985 0.6600 1\n As As16 1 0.5000 0.9973 0.0000 1\n C C17 1 0.5000 0.5033 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Cr12As5CLa\n_chemical_formula_sum \"Cr12 As5 C1 La1\"\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0000 0.7276 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.2647 0.0000 1.0000\n Cr Cr3 1.0000 0.0000 0.3864 0.3895 1.0000\n Cr Cr4 1.0000 0.0000 0.8692 0.8634 1.0000\n Cr Cr5 1.0000 0.0000 0.8692 0.1366 1.0000\n Cr Cr6 1.0000 0.0000 0.3864 0.6106 1.0000\n Cr Cr7 1.0000 0.5000 0.1298 0.5000 1.0000\n Cr Cr8 1.0000 0.5000 0.5995 0.0000 1.0000\n Cr Cr9 1.0000 0.5000 0.2041 0.2057 1.0000\n Cr Cr10 1.0000 0.5000 0.6788 0.6784 1.0000\n Cr Cr11 1.0000 0.5000 0.6788 0.3216 1.0000\n Cr Cr12 1.0000 0.5000 0.2041 0.7943 1.0000\n As As1 1.0000 0.0000 0.9985 0.3400 1.0000\n As As2 1.0000 0.0000 0.5018 0.8268 1.0000\n As As3 1.0000 0.0000 0.5018 0.1732 1.0000\n As As4 1.0000 0.0000 0.9985 0.6600 1.0000\n As As5 1.0000 0.5000 0.9973 0.0000 1.0000\n C C1 1.0000 0.5000 0.5033 0.5000 1.0000\n La La1 1.0000 0.0000 0.6752 0.6568 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 3 and 0 that are 1.4600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_CrAgSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgSnS4\n_chemical_formula_sum 'Cr2 Ag2 Sn2 S8'\n_cell_volume 293.4549\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.0000 0.0000 1\n Cr Cr1 1 0.5000 0.5000 0.5000 1\n Ag Ag2 1 0.8848 0.6348 0.2500 1\n Ag Ag3 1 0.1152 0.3652 0.7500 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n S S6 1 0.7300 0.7400 0.5100 1\n S S7 1 0.7300 0.2200 0.9900 1\n S S8 1 0.7185 0.7550 0.9634 1\n S S9 1 0.2916 0.7550 0.5366 1\n S S10 1 0.2700 0.2600 0.4900 1\n S S11 1 0.2700 0.7800 0.0100 1\n S S12 1 0.2815 0.2450 0.0366 1\n S S13 1 0.7084 0.2450 0.4634 1\n", + "output": "data_image0\n_chemical_formula_structural Cr2Ag2Sn2S8Pt\n_chemical_formula_sum \"Cr2 Ag2 Sn2 S8 Pt1\"\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag1 1.0000 0.8848 0.6348 0.2500 1.0000\n Ag Ag2 1.0000 0.1152 0.3652 0.7500 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.0000 1.0000\n S S1 1.0000 0.7300 0.7400 0.5100 1.0000\n S S2 1.0000 0.7300 0.2200 0.9900 1.0000\n S S3 1.0000 0.7185 0.7550 0.9634 1.0000\n S S4 1.0000 0.2916 0.7550 0.5366 1.0000\n S S5 1.0000 0.2700 0.2600 0.4900 1.0000\n S S6 1.0000 0.2700 0.7800 0.0100 1.0000\n S S7 1.0000 0.2815 0.2450 0.0366 1.0000\n S S8 1.0000 0.7084 0.2450 0.4634 1.0000\n Pt Pt1 1.0000 0.1971 0.2875 0.5904 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 1 and 3 that are 1.8700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_CoH15Br2(N3O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH15Br2(N3O)2\n_chemical_formula_sum 'Co2 H30 Br4 N12 O4'\n_cell_volume 514.3841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7001 0.2943 0.7501 1\n Co Co1 1 0.2999 0.7057 0.2499 1\n H H2 1 0.5694 0.9787 0.7089 1\n H H3 1 0.0082 0.4107 0.8074 1\n H H4 1 0.4306 0.0213 0.2911 1\n H H5 1 0.9918 0.5893 0.1926 1\n H H6 1 0.5304 0.2807 0.9597 1\n H H7 1 0.7131 0.4651 0.5415 1\n H H8 1 0.4696 0.7193 0.0403 1\n H H9 1 0.2869 0.5349 0.4585 1\n H H10 1 0.4076 0.1769 0.6833 1\n H H11 1 0.8232 0.5931 0.8070 1\n H H12 1 0.5924 0.8231 0.3167 1\n H H13 1 0.1768 0.4069 0.1930 1\n H H14 1 0.7223 0.3926 0.9646 1\n H H15 1 0.6145 0.2634 0.5335 1\n H H16 1 0.2777 0.6074 0.0354 1\n H H17 1 0.3855 0.7366 0.4665 1\n H H18 1 0.4360 0.0871 0.8236 1\n H H19 1 0.9412 0.5298 0.6773 1\n H H20 1 0.5640 0.9129 0.1764 1\n H H21 1 0.0588 0.4702 0.3227 1\n H H22 1 0.7493 0.1495 0.9664 1\n H H23 1 0.8534 0.2487 0.5361 1\n H H24 1 0.2507 0.8505 0.0336 1\n H H25 1 0.1466 0.7513 0.4639 1\n H H26 1 0.0489 0.1054 0.7237 1\n H H27 1 0.9511 0.8946 0.2763 1\n H H28 1 0.8942 0.9714 0.6811 1\n H H29 1 0.1058 0.0286 0.3189 1\n H H30 1 0.9246 0.9822 0.8278 1\n H H31 1 0.0754 0.0178 0.1722 1\n Br Br32 1 0.7790 0.8092 0.5135 1\n Br Br33 1 0.1820 0.2211 0.9834 1\n Br Br34 1 0.2210 0.1908 0.4865 1\n Br Br35 1 0.8180 0.7789 0.0166 1\n N N36 1 0.4924 0.5129 0.7500 1\n N N37 1 0.5076 0.4871 0.2500 1\n N N38 1 0.5105 0.1126 0.7420 1\n N N39 1 0.8905 0.4746 0.7597 1\n N N40 1 0.4895 0.8874 0.2580 1\n N N41 1 0.1095 0.5254 0.2403 1\n N N42 1 0.6741 0.2773 0.9284 1\n N N43 1 0.7220 0.3191 0.5720 1\n N N44 1 0.3259 0.7227 0.0716 1\n N N45 1 0.2780 0.6809 0.4280 1\n N N46 1 0.9156 0.0639 0.7466 1\n N N47 1 0.0844 0.9361 0.2534 1\n O O48 1 0.4964 0.6522 0.8160 1\n O O49 1 0.3547 0.5150 0.6837 1\n O O50 1 0.5036 0.3478 0.1840 1\n O O51 1 0.6453 0.4850 0.3163 1\n", + "output": "data_image0\n_chemical_formula_structural Co2H30Br4N12O4Se\n_chemical_formula_sum \"Co2 H30 Br4 N12 O4 Se1\"\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7001 0.2943 0.7501 1.0000\n Co Co2 1.0000 0.2999 0.7057 0.2499 1.0000\n H H1 1.0000 0.5694 0.9787 0.7089 1.0000\n H H2 1.0000 0.0082 0.4107 0.8074 1.0000\n H H3 1.0000 0.4306 0.0213 0.2911 1.0000\n H H4 1.0000 0.9918 0.5893 0.1926 1.0000\n H H5 1.0000 0.5304 0.2807 0.9597 1.0000\n H H6 1.0000 0.7131 0.4651 0.5415 1.0000\n H H7 1.0000 0.4696 0.7193 0.0403 1.0000\n H H8 1.0000 0.2869 0.5349 0.4585 1.0000\n H H9 1.0000 0.4076 0.1769 0.6833 1.0000\n H H10 1.0000 0.8232 0.5931 0.8070 1.0000\n H H11 1.0000 0.5924 0.8231 0.3167 1.0000\n H H12 1.0000 0.1768 0.4069 0.1930 1.0000\n H H13 1.0000 0.7223 0.3926 0.9646 1.0000\n H H14 1.0000 0.6145 0.2634 0.5335 1.0000\n H H15 1.0000 0.2777 0.6074 0.0354 1.0000\n H H16 1.0000 0.3855 0.7366 0.4665 1.0000\n H H17 1.0000 0.4360 0.0871 0.8236 1.0000\n H H18 1.0000 0.9412 0.5298 0.6773 1.0000\n H H19 1.0000 0.5640 0.9129 0.1764 1.0000\n H H20 1.0000 0.0588 0.4702 0.3227 1.0000\n H H21 1.0000 0.7493 0.1495 0.9664 1.0000\n H H22 1.0000 0.8534 0.2487 0.5361 1.0000\n H H23 1.0000 0.2507 0.8505 0.0336 1.0000\n H H24 1.0000 0.1466 0.7513 0.4639 1.0000\n H H25 1.0000 0.0489 0.1054 0.7237 1.0000\n H H26 1.0000 0.9511 0.8946 0.2763 1.0000\n H H27 1.0000 0.8942 0.9714 0.6811 1.0000\n H H28 1.0000 0.1058 0.0286 0.3189 1.0000\n H H29 1.0000 0.9246 0.9822 0.8278 1.0000\n H H30 1.0000 0.0754 0.0178 0.1722 1.0000\n Br Br1 1.0000 0.7790 0.8092 0.5135 1.0000\n Br Br2 1.0000 0.1820 0.2211 0.9834 1.0000\n Br Br3 1.0000 0.2210 0.1908 0.4865 1.0000\n Br Br4 1.0000 0.8180 0.7789 0.0166 1.0000\n N N1 1.0000 0.4924 0.5129 0.7500 1.0000\n N N2 1.0000 0.5076 0.4871 0.2500 1.0000\n N N3 1.0000 0.5105 0.1126 0.7420 1.0000\n N N4 1.0000 0.8905 0.4746 0.7597 1.0000\n N N5 1.0000 0.4895 0.8874 0.2580 1.0000\n N N6 1.0000 0.1095 0.5254 0.2403 1.0000\n N N7 1.0000 0.6741 0.2773 0.9284 1.0000\n N N8 1.0000 0.7220 0.3191 0.5720 1.0000\n N N9 1.0000 0.3259 0.7227 0.0716 1.0000\n N N10 1.0000 0.2780 0.6809 0.4280 1.0000\n N N11 1.0000 0.9156 0.0639 0.7466 1.0000\n N N12 1.0000 0.0844 0.9361 0.2534 1.0000\n O O1 1.0000 0.4964 0.6522 0.8160 1.0000\n O O2 1.0000 0.3547 0.5150 0.6837 1.0000\n O O3 1.0000 0.5036 0.3478 0.1840 1.0000\n O O4 1.0000 0.6453 0.4850 0.3163 1.0000\n Se Se1 1.0000 0.2174 0.6222 0.4077 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 5 and 1 that are 2.7600 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_CaYTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYTi2O6\n_chemical_formula_sum 'Ca2 Y2 Ti4 O12'\n_cell_volume 231.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9881 0.8044 0.5000 1\n Ca Ca1 1 0.4881 0.1956 0.0000 1\n Y Y2 1 0.5155 0.3133 0.5000 1\n Y Y3 1 0.0155 0.6867 0.0000 1\n Ti Ti4 1 0.0003 0.2471 0.7505 1\n Ti Ti5 1 0.5003 0.7529 0.2505 1\n Ti Ti6 1 0.0003 0.2471 0.2495 1\n Ti Ti7 1 0.5003 0.7529 0.7495 1\n O O8 1 0.1932 0.9467 0.1978 1\n O O9 1 0.2954 0.4582 0.7970 1\n O O10 1 0.7954 0.5418 0.7030 1\n O O11 1 0.6932 0.0533 0.3022 1\n O O12 1 0.7954 0.5418 0.2970 1\n O O13 1 0.6932 0.0533 0.6978 1\n O O14 1 0.1932 0.9467 0.8022 1\n O O15 1 0.2954 0.4582 0.2030 1\n O O16 1 0.4146 0.7187 0.5000 1\n O O17 1 0.1039 0.2219 0.5000 1\n O O18 1 0.6039 0.7781 0.0000 1\n O O19 1 0.9146 0.2813 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Y2Ti4O12Pm\n_chemical_formula_sum \"Ca2 Y2 Ti4 O12 Pm1\"\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9881 0.8044 0.5000 1.0000\n Ca Ca2 1.0000 0.4881 0.1956 0.0000 1.0000\n Y Y1 1.0000 0.5155 0.3133 0.5000 1.0000\n Y Y2 1.0000 0.0155 0.6867 0.0000 1.0000\n Ti Ti1 1.0000 0.0003 0.2471 0.7505 1.0000\n Ti Ti2 1.0000 0.5003 0.7529 0.2505 1.0000\n Ti Ti3 1.0000 0.0003 0.2471 0.2495 1.0000\n Ti Ti4 1.0000 0.5003 0.7529 0.7495 1.0000\n O O1 1.0000 0.1932 0.9467 0.1978 1.0000\n O O2 1.0000 0.2954 0.4582 0.7970 1.0000\n O O3 1.0000 0.7954 0.5418 0.7030 1.0000\n O O4 1.0000 0.6932 0.0533 0.3022 1.0000\n O O5 1.0000 0.7954 0.5418 0.2970 1.0000\n O O6 1.0000 0.6932 0.0533 0.6978 1.0000\n O O7 1.0000 0.1932 0.9467 0.8022 1.0000\n O O8 1.0000 0.2954 0.4582 0.2030 1.0000\n O O9 1.0000 0.4146 0.7187 0.5000 1.0000\n O O10 1.0000 0.1039 0.2219 0.5000 1.0000\n O O11 1.0000 0.6039 0.7781 0.0000 1.0000\n O O12 1.0000 0.9146 0.2813 0.0000 1.0000\n Pm Pm1 1.0000 0.4911 0.3336 0.0620 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 11 and 0 that are 4.2800 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMg3(SiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg3(SiO3)4\n_chemical_formula_sum 'Ca1 Mg3 Si4 O12'\n_cell_volume 225.0169\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2997 0.7003 0.5000 1\n Mg Mg1 1 0.9066 0.0934 0.5000 1\n Mg Mg2 1 0.0954 0.9046 0.0000 1\n Mg Mg3 1 0.7456 0.2544 0.0000 1\n Si Si4 1 0.7996 0.6169 0.5003 1\n Si Si5 1 0.3831 0.2004 0.4997 1\n Si Si6 1 0.1956 0.3833 0.0073 1\n Si Si7 1 0.6167 0.8044 0.9927 1\n O O8 1 0.9714 0.7906 0.3981 1\n O O9 1 0.2094 0.0286 0.6019 1\n O O10 1 0.0239 0.2082 0.1054 1\n O O11 1 0.7918 0.9761 0.8946 1\n O O12 1 0.8677 0.3802 0.6103 1\n O O13 1 0.6198 0.1323 0.3897 1\n O O14 1 0.1107 0.6160 0.9233 1\n O O15 1 0.3840 0.8893 0.0767 1\n O O16 1 0.6637 0.6351 0.2642 1\n O O17 1 0.3649 0.3363 0.7358 1\n O O18 1 0.3255 0.3750 0.2422 1\n O O19 1 0.6250 0.6745 0.7578 1\n", + "output": "data_image0\n_chemical_formula_structural CaMg3Si4O12In\n_chemical_formula_sum \"Ca1 Mg3 Si4 O12 In1\"\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2997 0.7003 0.5000 1.0000\n Mg Mg1 1.0000 0.9066 0.0934 0.5000 1.0000\n Mg Mg2 1.0000 0.0954 0.9046 0.0000 1.0000\n Mg Mg3 1.0000 0.7456 0.2544 0.0000 1.0000\n Si Si1 1.0000 0.7996 0.6169 0.5003 1.0000\n Si Si2 1.0000 0.3831 0.2004 0.4997 1.0000\n Si Si3 1.0000 0.1956 0.3833 0.0073 1.0000\n Si Si4 1.0000 0.6167 0.8044 0.9927 1.0000\n O O1 1.0000 0.9714 0.7906 0.3981 1.0000\n O O2 1.0000 0.2094 0.0286 0.6019 1.0000\n O O3 1.0000 0.0239 0.2082 0.1054 1.0000\n O O4 1.0000 0.7918 0.9761 0.8946 1.0000\n O O5 1.0000 0.8677 0.3802 0.6103 1.0000\n O O6 1.0000 0.6198 0.1323 0.3897 1.0000\n O O7 1.0000 0.1107 0.6160 0.9233 1.0000\n O O8 1.0000 0.3840 0.8893 0.0767 1.0000\n O O9 1.0000 0.6637 0.6351 0.2642 1.0000\n O O10 1.0000 0.3649 0.3363 0.7358 1.0000\n O O11 1.0000 0.3255 0.3750 0.2422 1.0000\n O O12 1.0000 0.6250 0.6745 0.7578 1.0000\n In In1 1.0000 0.3671 0.7381 0.5541 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 25 and 16 that are 2.3900 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe5GeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5GeP\n_chemical_formula_sum 'Fe30 Ge6 P6'\n_cell_volume 490.2596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9974 0.0000 0.5501 1\n Fe Fe1 1 0.0119 0.0000 0.0473 1\n Fe Fe2 1 0.3641 0.0000 0.2856 1\n Fe Fe3 1 0.6329 0.6391 0.2803 1\n Fe Fe4 1 0.9937 0.3609 0.2803 1\n Fe Fe5 1 0.6332 0.0000 0.7916 1\n Fe Fe6 1 0.3823 0.3784 0.7959 1\n Fe Fe7 1 0.0039 0.6216 0.7959 1\n Fe Fe8 1 0.6798 0.0000 0.1742 1\n Fe Fe9 1 0.3192 0.3303 0.1694 1\n Fe Fe10 1 0.9889 0.6697 0.1694 1\n Fe Fe11 1 0.3287 0.0000 0.6798 1\n Fe Fe12 1 0.6751 0.6730 0.6797 1\n Fe Fe13 1 0.0021 0.3270 0.6797 1\n Fe Fe14 1 0.7192 0.0000 0.3827 1\n Fe Fe15 1 0.2792 0.2829 0.3824 1\n Fe Fe16 1 0.9963 0.7171 0.3824 1\n Fe Fe17 1 0.2818 0.0000 0.8915 1\n Fe Fe18 1 0.7388 0.7379 0.8846 1\n Fe Fe19 1 0.0009 0.2621 0.8846 1\n Fe Fe20 1 0.6629 0.3311 0.3925 1\n Fe Fe21 1 0.3318 0.6689 0.3925 1\n Fe Fe22 1 0.3234 0.6548 0.9136 1\n Fe Fe23 1 0.6686 0.3452 0.9136 1\n Fe Fe24 1 0.3576 0.0000 0.0893 1\n Fe Fe25 1 0.6355 0.6185 0.0691 1\n Fe Fe26 1 0.0170 0.3815 0.0691 1\n Fe Fe27 1 0.6487 0.0000 0.5896 1\n Fe Fe28 1 0.3468 0.3498 0.5919 1\n Fe Fe29 1 0.9971 0.6502 0.5919 1\n Ge Ge30 1 0.0036 0.0000 0.2478 1\n Ge Ge31 1 0.0065 0.0000 0.7495 1\n Ge Ge32 1 0.3391 0.0000 0.4858 1\n Ge Ge33 1 0.6544 0.6538 0.4835 1\n Ge Ge34 1 0.0005 0.3462 0.4835 1\n Ge Ge35 1 0.6642 0.0000 0.9854 1\n P P36 1 0.3280 0.3340 0.9825 1\n P P37 1 0.9940 0.6660 0.9825 1\n P P38 1 0.6619 0.3368 0.2079 1\n P P39 1 0.3251 0.6632 0.2079 1\n P P40 1 0.3359 0.6682 0.7237 1\n P P41 1 0.6677 0.3318 0.7237 1\n", + "output": "data_image0\n_chemical_formula_structural Fe30Ge6P7\n_chemical_formula_sum \"Fe30 Ge6 P7\"\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.9974 0.0000 0.5501 1.0000\n Fe Fe2 1.0000 0.0119 0.0000 0.0473 1.0000\n Fe Fe3 1.0000 0.3641 0.0000 0.2856 1.0000\n Fe Fe4 1.0000 0.6329 0.6391 0.2803 1.0000\n Fe Fe5 1.0000 0.9937 0.3609 0.2803 1.0000\n Fe Fe6 1.0000 0.6332 0.0000 0.7916 1.0000\n Fe Fe7 1.0000 0.3823 0.3784 0.7959 1.0000\n Fe Fe8 1.0000 0.0039 0.6216 0.7959 1.0000\n Fe Fe9 1.0000 0.6798 0.0000 0.1742 1.0000\n Fe Fe10 1.0000 0.3192 0.3303 0.1694 1.0000\n Fe Fe11 1.0000 0.9889 0.6697 0.1694 1.0000\n Fe Fe12 1.0000 0.3287 0.0000 0.6798 1.0000\n Fe Fe13 1.0000 0.6751 0.6730 0.6797 1.0000\n Fe Fe14 1.0000 0.0021 0.3270 0.6797 1.0000\n Fe Fe15 1.0000 0.7192 0.0000 0.3827 1.0000\n Fe Fe16 1.0000 0.2792 0.2829 0.3824 1.0000\n Fe Fe17 1.0000 0.9963 0.7171 0.3824 1.0000\n Fe Fe18 1.0000 0.2818 0.0000 0.8915 1.0000\n Fe Fe19 1.0000 0.7388 0.7378 0.8846 1.0000\n Fe Fe20 1.0000 0.0009 0.2621 0.8846 1.0000\n Fe Fe21 1.0000 0.6629 0.3311 0.3925 1.0000\n Fe Fe22 1.0000 0.3318 0.6689 0.3925 1.0000\n Fe Fe23 1.0000 0.3234 0.6548 0.9136 1.0000\n Fe Fe24 1.0000 0.6686 0.3452 0.9136 1.0000\n Fe Fe25 1.0000 0.3576 0.0000 0.0893 1.0000\n Fe Fe26 1.0000 0.6355 0.6185 0.0691 1.0000\n Fe Fe27 1.0000 0.0170 0.3815 0.0691 1.0000\n Fe Fe28 1.0000 0.6487 0.0000 0.5896 1.0000\n Fe Fe29 1.0000 0.3468 0.3498 0.5919 1.0000\n Fe Fe30 1.0000 0.9971 0.6502 0.5919 1.0000\n Ge Ge1 1.0000 0.0036 0.0000 0.2478 1.0000\n Ge Ge2 1.0000 0.0065 0.0000 0.7495 1.0000\n Ge Ge3 1.0000 0.3391 0.0000 0.4858 1.0000\n Ge Ge4 1.0000 0.6544 0.6538 0.4835 1.0000\n Ge Ge5 1.0000 0.0005 0.3462 0.4835 1.0000\n Ge Ge6 1.0000 0.6642 0.0000 0.9854 1.0000\n P P1 1.0000 0.3280 0.3340 0.9825 1.0000\n P P2 1.0000 0.9940 0.6660 0.9825 1.0000\n P P3 1.0000 0.6619 0.3368 0.2079 1.0000\n P P4 1.0000 0.3251 0.6632 0.2079 1.0000\n P P5 1.0000 0.3359 0.6682 0.7237 1.0000\n P P6 1.0000 0.6677 0.3318 0.7237 1.0000\n P P7 1.0000 0.8292 0.6714 0.2373 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 1 and 5 that are 2.5300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca4Cd3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Cd3Au5\n_chemical_formula_sum 'Ca4 Cd3 Au5'\n_cell_volume 278.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5434 0.8147 1\n Ca Ca1 1 0.5000 0.0393 0.6764 1\n Ca Ca2 1 0.0000 0.4636 0.1934 1\n Ca Ca3 1 0.0000 0.9422 0.3252 1\n Cd Cd4 1 0.5000 0.1439 0.0631 1\n Cd Cd5 1 0.0000 0.3644 0.5599 1\n Cd Cd6 1 0.0000 0.8628 0.9369 1\n Au Au7 1 0.5000 0.7500 0.1242 1\n Au Au8 1 0.5000 0.2453 0.3711 1\n Au Au9 1 0.0000 0.2507 0.8684 1\n Au Au10 1 0.0000 0.7471 0.6339 1\n Au Au11 1 0.5000 0.6473 0.4327 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Cd3Au5Eu\n_chemical_formula_sum \"Ca4 Cd3 Au5 Eu1\"\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5000 0.5434 0.8147 1.0000\n Ca Ca2 1.0000 0.5000 0.0393 0.6764 1.0000\n Ca Ca3 1.0000 0.0000 0.4636 0.1934 1.0000\n Ca Ca4 1.0000 0.0000 0.9422 0.3252 1.0000\n Cd Cd1 1.0000 0.5000 0.1439 0.0631 1.0000\n Cd Cd2 1.0000 0.0000 0.3644 0.5599 1.0000\n Cd Cd3 1.0000 0.0000 0.8628 0.9369 1.0000\n Au Au1 1.0000 0.5000 0.7500 0.1242 1.0000\n Au Au2 1.0000 0.5000 0.2453 0.3711 1.0000\n Au Au3 1.0000 0.0000 0.2507 0.8684 1.0000\n Au Au4 1.0000 0.0000 0.7471 0.6339 1.0000\n Au Au5 1.0000 0.5000 0.6473 0.4327 1.0000\n Eu Eu1 1.0000 0.1262 0.2824 0.5893 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 36 and 2 that are 1.1800 Å from 36 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca4Mg3Fe(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Mg3Fe(SiO3)8\n_chemical_formula_sum 'Ca4 Mg3 Fe1 Si8 O24'\n_cell_volume 459.2196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1004 0.7010 0.8506 1\n Ca Ca1 1 0.6001 0.7002 0.3499 1\n Ca Ca2 1 0.3986 0.2974 0.6488 1\n Ca Ca3 1 0.8997 0.2992 0.1495 1\n Mg Mg4 1 0.2965 0.0927 0.0465 1\n Mg Mg5 1 0.7036 0.9071 0.9538 1\n Mg Mg6 1 0.2041 0.9081 0.4538 1\n Fe Fe7 1 0.7963 0.0933 0.5464 1\n Si Si8 1 0.8672 0.6215 0.5974 1\n Si Si9 1 0.3661 0.6203 0.0967 1\n Si Si10 1 0.0413 0.1944 0.8115 1\n Si Si11 1 0.5403 0.1936 0.3095 1\n Si Si12 1 0.6338 0.3799 0.9035 1\n Si Si13 1 0.1350 0.3813 0.4025 1\n Si Si14 1 0.4585 0.8054 0.6908 1\n Si Si15 1 0.9593 0.8066 0.1899 1\n O O16 1 0.1690 0.6321 0.6672 1\n O O17 1 0.6694 0.6332 0.1665 1\n O O18 1 0.8136 0.3334 0.8168 1\n O O19 1 0.3142 0.3340 0.3159 1\n O O20 1 0.3308 0.3674 0.8338 1\n O O21 1 0.8305 0.3666 0.3336 1\n O O22 1 0.6871 0.6680 0.6837 1\n O O23 1 0.1862 0.6669 0.1833 1\n O O24 1 0.7355 0.3911 0.5575 1\n O O25 1 0.2369 0.3889 0.0573 1\n O O26 1 0.0175 0.1145 0.6962 1\n O O27 1 0.5150 0.1154 0.1938 1\n O O28 1 0.7632 0.6114 0.9426 1\n O O29 1 0.2634 0.6123 0.4424 1\n O O30 1 0.4854 0.8847 0.8063 1\n O O31 1 0.9849 0.8852 0.3056 1\n O O32 1 0.8719 0.7930 0.5127 1\n O O33 1 0.3720 0.7963 0.0142 1\n O O34 1 0.0405 0.0284 0.8988 1\n O O35 1 0.5371 0.0255 0.3958 1\n O O36 1 0.6280 0.2036 0.9858 1\n O O37 1 0.1364 0.2055 0.4847 1\n O O38 1 0.4509 0.9693 0.6026 1\n O O39 1 0.9596 0.9716 0.1018 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Mg3FeSi8O24Co\n_chemical_formula_sum \"Ca4 Mg3 Fe1 Si8 O24 Co1\"\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1004 0.7010 0.8506 1.0000\n Ca Ca2 1.0000 0.6001 0.7002 0.3499 1.0000\n Ca Ca3 1.0000 0.3986 0.2974 0.6488 1.0000\n Ca Ca4 1.0000 0.8997 0.2992 0.1495 1.0000\n Mg Mg1 1.0000 0.2965 0.0927 0.0465 1.0000\n Mg Mg2 1.0000 0.7036 0.9071 0.9538 1.0000\n Mg Mg3 1.0000 0.2041 0.9081 0.4538 1.0000\n Fe Fe1 1.0000 0.7963 0.0933 0.5464 1.0000\n Si Si1 1.0000 0.8672 0.6215 0.5974 1.0000\n Si Si2 1.0000 0.3661 0.6203 0.0967 1.0000\n Si Si3 1.0000 0.0413 0.1944 0.8115 1.0000\n Si Si4 1.0000 0.5403 0.1936 0.3095 1.0000\n Si Si5 1.0000 0.6338 0.3799 0.9035 1.0000\n Si Si6 1.0000 0.1350 0.3813 0.4025 1.0000\n Si Si7 1.0000 0.4585 0.8054 0.6908 1.0000\n Si Si8 1.0000 0.9593 0.8066 0.1899 1.0000\n O O1 1.0000 0.1690 0.6321 0.6672 1.0000\n O O2 1.0000 0.6694 0.6332 0.1665 1.0000\n O O3 1.0000 0.8136 0.3334 0.8168 1.0000\n O O4 1.0000 0.3142 0.3340 0.3159 1.0000\n O O5 1.0000 0.3308 0.3674 0.8338 1.0000\n O O6 1.0000 0.8305 0.3666 0.3336 1.0000\n O O7 1.0000 0.6871 0.6680 0.6837 1.0000\n O O8 1.0000 0.1862 0.6669 0.1833 1.0000\n O O9 1.0000 0.7355 0.3911 0.5575 1.0000\n O O10 1.0000 0.2369 0.3889 0.0573 1.0000\n O O11 1.0000 0.0175 0.1145 0.6962 1.0000\n O O12 1.0000 0.5150 0.1154 0.1938 1.0000\n O O13 1.0000 0.7632 0.6114 0.9426 1.0000\n O O14 1.0000 0.2634 0.6123 0.4424 1.0000\n O O15 1.0000 0.4854 0.8847 0.8063 1.0000\n O O16 1.0000 0.9849 0.8852 0.3056 1.0000\n O O17 1.0000 0.8719 0.7930 0.5127 1.0000\n O O18 1.0000 0.3720 0.7963 0.0142 1.0000\n O O19 1.0000 0.0405 0.0284 0.8988 1.0000\n O O20 1.0000 0.5371 0.0255 0.3958 1.0000\n O O21 1.0000 0.6280 0.2036 0.9858 1.0000\n O O22 1.0000 0.1364 0.2055 0.4847 1.0000\n O O23 1.0000 0.4509 0.9693 0.6026 1.0000\n O O24 1.0000 0.9596 0.9716 0.1018 1.0000\n Co Co1 1.0000 0.5680 0.2281 0.8977 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 5 and 4 that are 1.7100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca2LaGeS4Cl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2LaGeS4Cl3\n_chemical_formula_sum 'Ca4 La2 Ge2 S8 Cl6'\n_cell_volume 529.8491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6255 0.8062 0.4273 1\n Ca Ca1 1 0.1938 0.3745 0.4273 1\n Ca Ca2 1 0.3745 0.1938 0.9273 1\n Ca Ca3 1 0.8062 0.6255 0.9273 1\n La La4 1 0.1880 0.8120 0.4275 1\n La La5 1 0.8120 0.1880 0.9275 1\n Ge Ge6 1 0.6639 0.3361 0.5025 1\n Ge Ge7 1 0.3361 0.6639 0.0025 1\n S S8 1 0.6661 0.3339 0.1494 1\n S S9 1 0.3339 0.6661 0.6494 1\n S S10 1 0.0904 0.5405 0.1428 1\n S S11 1 0.4595 0.9096 0.1428 1\n S S12 1 0.4543 0.5457 0.1439 1\n S S13 1 0.9096 0.4595 0.6428 1\n S S14 1 0.5405 0.0904 0.6428 1\n S S15 1 0.5457 0.4543 0.6439 1\n Cl Cl16 1 0.2450 0.1226 0.3259 1\n Cl Cl17 1 0.8774 0.7550 0.3259 1\n Cl Cl18 1 0.8782 0.1218 0.3352 1\n Cl Cl19 1 0.7550 0.8774 0.8259 1\n Cl Cl20 1 0.1226 0.2450 0.8259 1\n Cl Cl21 1 0.1218 0.8782 0.8352 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4La2Ge2S8Cl6Nd\n_chemical_formula_sum \"Ca4 La2 Ge2 S8 Cl6 Nd1\"\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6255 0.8062 0.4273 1.0000\n Ca Ca2 1.0000 0.1938 0.3745 0.4273 1.0000\n Ca Ca3 1.0000 0.3745 0.1938 0.9273 1.0000\n Ca Ca4 1.0000 0.8062 0.6255 0.9273 1.0000\n La La1 1.0000 0.1880 0.8120 0.4275 1.0000\n La La2 1.0000 0.8120 0.1880 0.9275 1.0000\n Ge Ge1 1.0000 0.6639 0.3361 0.5025 1.0000\n Ge Ge2 1.0000 0.3361 0.6639 0.0025 1.0000\n S S1 1.0000 0.6661 0.3339 0.1494 1.0000\n S S2 1.0000 0.3339 0.6661 0.6494 1.0000\n S S3 1.0000 0.0904 0.5405 0.1428 1.0000\n S S4 1.0000 0.4595 0.9096 0.1428 1.0000\n S S5 1.0000 0.4543 0.5457 0.1439 1.0000\n S S6 1.0000 0.9096 0.4595 0.6428 1.0000\n S S7 1.0000 0.5405 0.0904 0.6428 1.0000\n S S8 1.0000 0.5457 0.4543 0.6439 1.0000\n Cl Cl1 1.0000 0.2450 0.1226 0.3259 1.0000\n Cl Cl2 1.0000 0.8774 0.7550 0.3259 1.0000\n Cl Cl3 1.0000 0.8782 0.1218 0.3352 1.0000\n Cl Cl4 1.0000 0.7550 0.8774 0.8259 1.0000\n Cl Cl5 1.0000 0.1226 0.2450 0.8259 1.0000\n Cl Cl6 1.0000 0.1218 0.8782 0.8352 1.0000\n Nd Nd1 1.0000 0.7167 0.2833 0.8511 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 4 and 1 that are 0.9800 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_BaNd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd(FeO3)2\n_chemical_formula_sum 'Ba1 Nd1 Fe2 O6'\n_cell_volume 124.6441\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0000 1\n Nd Nd1 1 0.5000 0.5000 0.5000 1\n Fe Fe2 1 0.7500 0.7500 0.7500 1\n Fe Fe3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.0000 0.5000 0.5000 1\n O O5 1 0.5000 0.0000 0.0000 1\n O O6 1 0.5000 0.5000 0.0000 1\n O O7 1 0.0000 0.0000 0.5000 1\n O O8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural BaNdFe2O6Mc\n_chemical_formula_sum \"Ba1 Nd1 Fe2 O6 Mc1\"\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n Mc Mc1 1.0000 0.1749 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 12 and 3 that are 2.4300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_CaV4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4O15\n_chemical_formula_sum 'Ca1 V4 O15'\n_cell_volume 347.7558\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2642 0.7492 0.4984 1\n V V1 1 0.9012 0.7188 0.0779 1\n V V2 1 0.1392 0.2516 0.9408 1\n V V3 1 0.7127 0.3011 0.0820 1\n V V4 1 0.3020 0.6926 0.9134 1\n O O5 1 0.2768 0.9772 0.9880 1\n O O6 1 0.7694 0.0255 0.0299 1\n O O7 1 0.4111 0.3109 0.5212 1\n O O8 1 0.6583 0.7037 0.5241 1\n O O9 1 0.6631 0.8662 0.4394 1\n O O10 1 0.2963 0.1695 0.4744 1\n O O11 1 0.9917 0.3657 0.0748 1\n O O12 1 0.0287 0.6821 0.9216 1\n O O13 1 0.0773 0.7327 0.2533 1\n O O14 1 0.9608 0.2584 0.7730 1\n O O15 1 0.7311 0.3107 0.2541 1\n O O16 1 0.2894 0.7008 0.7388 1\n O O17 1 0.6155 0.6332 0.0352 1\n O O18 1 0.3872 0.3680 0.9552 1\n O O19 1 0.8549 0.9373 0.4876 1\n", + "output": "data_image0\n_chemical_formula_structural CaV4O15Pm\n_chemical_formula_sum \"Ca1 V4 O15 Pm1\"\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2642 0.7492 0.4984 1.0000\n V V1 1.0000 0.9012 0.7188 0.0779 1.0000\n V V2 1.0000 0.1392 0.2516 0.9408 1.0000\n V V3 1.0000 0.7127 0.3011 0.0820 1.0000\n V V4 1.0000 0.3020 0.6926 0.9134 1.0000\n O O1 1.0000 0.2768 0.9772 0.9880 1.0000\n O O2 1.0000 0.7694 0.0255 0.0299 1.0000\n O O3 1.0000 0.4111 0.3109 0.5212 1.0000\n O O4 1.0000 0.6583 0.7037 0.5241 1.0000\n O O5 1.0000 0.6631 0.8662 0.4394 1.0000\n O O6 1.0000 0.2963 0.1695 0.4744 1.0000\n O O7 1.0000 0.9917 0.3657 0.0748 1.0000\n O O8 1.0000 0.0287 0.6821 0.9216 1.0000\n O O9 1.0000 0.0773 0.7327 0.2533 1.0000\n O O10 1.0000 0.9608 0.2584 0.7730 1.0000\n O O11 1.0000 0.7311 0.3107 0.2541 1.0000\n O O12 1.0000 0.2894 0.7008 0.7388 1.0000\n O O13 1.0000 0.6155 0.6332 0.0352 1.0000\n O O14 1.0000 0.3872 0.3680 0.9552 1.0000\n O O15 1.0000 0.8549 0.9373 0.4876 1.0000\n Pm Pm1 1.0000 0.1914 0.5915 0.7220 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 75 and 4 that are 2.8700 Å from 75 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMn25FeSi4SbO44\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn25FeSi4SbO44\n_chemical_formula_sum 'Ca1 Mn25 Fe1 Si4 Sb1 O44'\n_cell_volume 905.5109\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.4997 0.9996 0.4999 1\n Mn Mn1 1 0.2494 0.9999 0.7508 1\n Mn Mn2 1 0.7505 1.0000 0.2492 1\n Mn Mn3 1 0.9990 0.9981 0.5009 1\n Mn Mn4 1 0.5010 0.0018 0.9991 1\n Mn Mn5 1 0.7505 0.9999 0.7508 1\n Mn Mn6 1 0.2495 1.0000 0.2492 1\n Mn Mn7 1 0.0039 0.4996 0.9946 1\n Mn Mn8 1 0.4959 0.5003 0.5055 1\n Mn Mn9 1 0.7499 0.4998 0.7500 1\n Mn Mn10 1 0.2502 0.5005 0.2498 1\n Mn Mn11 1 0.4957 0.4996 0.9945 1\n Mn Mn12 1 0.0044 0.5003 0.5055 1\n Mn Mn13 1 0.0001 0.9999 0.0006 1\n Mn Mn14 1 0.3650 0.2327 0.4673 1\n Mn Mn15 1 0.8673 0.2342 0.9665 1\n Mn Mn16 1 0.8676 0.2327 0.4673 1\n Mn Mn17 1 0.3669 0.2343 0.9665 1\n Mn Mn18 1 0.1167 0.2333 0.7167 1\n Mn Mn19 1 0.6168 0.2338 0.2154 1\n Mn Mn20 1 0.6328 0.7643 0.5338 1\n Mn Mn21 1 0.1346 0.7688 0.0325 1\n Mn Mn22 1 0.1313 0.7642 0.5339 1\n Mn Mn23 1 0.6343 0.7689 0.0325 1\n Mn Mn24 1 0.8839 0.7678 0.2827 1\n Mn Mn25 1 0.3825 0.7650 0.7850 1\n Fe Fe26 1 0.2501 0.5002 0.7499 1\n Si Si27 1 0.8679 0.7358 0.7983 1\n Si Si28 1 0.3680 0.7360 0.2992 1\n Si Si29 1 0.1321 0.2642 0.2003 1\n Si Si30 1 0.6321 0.2641 0.7023 1\n Sb Sb31 1 0.7499 0.4998 0.2502 1\n O O32 1 0.9667 0.4067 0.8754 1\n O O33 1 0.4739 0.4103 0.3710 1\n O O34 1 0.4403 0.4071 0.8752 1\n O O35 1 0.9361 0.4100 0.3712 1\n O O36 1 0.7059 0.4121 0.1407 1\n O O37 1 0.2028 0.4053 0.6390 1\n O O38 1 0.0250 0.5909 0.1290 1\n O O39 1 0.5341 0.5917 0.6249 1\n O O40 1 0.5663 0.5913 0.1287 1\n O O41 1 0.0574 0.5915 0.6251 1\n O O42 1 0.2964 0.5930 0.8629 1\n O O43 1 0.7945 0.5888 0.3578 1\n O O44 1 0.7956 0.5912 0.8716 1\n O O45 1 0.2953 0.5908 0.3711 1\n O O46 1 0.2047 0.4093 0.1292 1\n O O47 1 0.7043 0.4086 0.6283 1\n O O48 1 0.7396 0.0578 0.0673 1\n O O49 1 0.2307 0.0551 0.5716 1\n O O50 1 0.3184 0.0577 0.0674 1\n O O51 1 0.8243 0.0552 0.5716 1\n O O52 1 0.5276 0.0551 0.2734 1\n O O53 1 0.0286 0.0573 0.7797 1\n O O54 1 0.2654 0.9470 0.9297 1\n O O55 1 0.7650 0.9405 0.4310 1\n O O56 1 0.6816 0.9467 0.9299 1\n O O57 1 0.1754 0.9405 0.4310 1\n O O58 1 0.4703 0.9405 0.7272 1\n O O59 1 0.9738 0.9477 0.2195 1\n O O60 1 0.6027 0.2051 0.3982 1\n O O61 1 0.0994 0.1992 0.8998 1\n O O62 1 0.9028 0.8059 0.0960 1\n O O63 1 0.3955 0.7908 0.6053 1\n O O64 1 0.0921 0.7858 0.8389 1\n O O65 1 0.5910 0.7847 0.3418 1\n O O66 1 0.8920 0.7843 0.6408 1\n O O67 1 0.3932 0.7862 0.1418 1\n O O68 1 0.6935 0.7857 0.8391 1\n O O69 1 0.1938 0.7848 0.3417 1\n O O70 1 0.9092 0.2156 0.1573 1\n O O71 1 0.4075 0.2140 0.6619 1\n O O72 1 0.1066 0.2135 0.3575 1\n O O73 1 0.6082 0.2158 0.8600 1\n O O74 1 0.3063 0.2155 0.1575 1\n O O75 1 0.8066 0.2141 0.6618 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn25FeSi4SbO44Fr\n_chemical_formula_sum \"Ca1 Mn25 Fe1 Si4 Sb1 O44 Fr1\"\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.4997 0.9996 0.4999 1.0000\n Mn Mn1 1.0000 0.2494 0.9999 0.7508 1.0000\n Mn Mn2 1.0000 0.7505 1.0000 0.2492 1.0000\n Mn Mn3 1.0000 0.9990 0.9981 0.5009 1.0000\n Mn Mn4 1.0000 0.5010 0.0018 0.9991 1.0000\n Mn Mn5 1.0000 0.7505 0.9999 0.7508 1.0000\n Mn Mn6 1.0000 0.2495 1.0000 0.2492 1.0000\n Mn Mn7 1.0000 0.0039 0.4996 0.9946 1.0000\n Mn Mn8 1.0000 0.4959 0.5003 0.5055 1.0000\n Mn Mn9 1.0000 0.7499 0.4998 0.7500 1.0000\n Mn Mn10 1.0000 0.2502 0.5005 0.2498 1.0000\n Mn Mn11 1.0000 0.4957 0.4996 0.9945 1.0000\n Mn Mn12 1.0000 0.0044 0.5003 0.5055 1.0000\n Mn Mn13 1.0000 0.0001 0.9999 0.0006 1.0000\n Mn Mn14 1.0000 0.3650 0.2327 0.4673 1.0000\n Mn Mn15 1.0000 0.8673 0.2342 0.9665 1.0000\n Mn Mn16 1.0000 0.8676 0.2327 0.4673 1.0000\n Mn Mn17 1.0000 0.3669 0.2343 0.9665 1.0000\n Mn Mn18 1.0000 0.1167 0.2333 0.7167 1.0000\n Mn Mn19 1.0000 0.6168 0.2338 0.2154 1.0000\n Mn Mn20 1.0000 0.6328 0.7643 0.5338 1.0000\n Mn Mn21 1.0000 0.1346 0.7688 0.0325 1.0000\n Mn Mn22 1.0000 0.1313 0.7642 0.5339 1.0000\n Mn Mn23 1.0000 0.6343 0.7689 0.0325 1.0000\n Mn Mn24 1.0000 0.8839 0.7678 0.2827 1.0000\n Mn Mn25 1.0000 0.3825 0.7650 0.7850 1.0000\n Fe Fe1 1.0000 0.2501 0.5002 0.7499 1.0000\n Si Si1 1.0000 0.8679 0.7358 0.7983 1.0000\n Si Si2 1.0000 0.3680 0.7360 0.2992 1.0000\n Si Si3 1.0000 0.1321 0.2642 0.2003 1.0000\n Si Si4 1.0000 0.6321 0.2641 0.7023 1.0000\n Sb Sb1 1.0000 0.7499 0.4998 0.2502 1.0000\n O O1 1.0000 0.9667 0.4067 0.8754 1.0000\n O O2 1.0000 0.4739 0.4103 0.3710 1.0000\n O O3 1.0000 0.4403 0.4071 0.8752 1.0000\n O O4 1.0000 0.9361 0.4100 0.3712 1.0000\n O O5 1.0000 0.7059 0.4121 0.1407 1.0000\n O O6 1.0000 0.2028 0.4053 0.6390 1.0000\n O O7 1.0000 0.0250 0.5909 0.1290 1.0000\n O O8 1.0000 0.5341 0.5917 0.6249 1.0000\n O O9 1.0000 0.5663 0.5913 0.1287 1.0000\n O O10 1.0000 0.0574 0.5915 0.6251 1.0000\n O O11 1.0000 0.2964 0.5930 0.8629 1.0000\n O O12 1.0000 0.7945 0.5888 0.3578 1.0000\n O O13 1.0000 0.7956 0.5912 0.8716 1.0000\n O O14 1.0000 0.2953 0.5908 0.3711 1.0000\n O O15 1.0000 0.2047 0.4093 0.1292 1.0000\n O O16 1.0000 0.7043 0.4086 0.6283 1.0000\n O O17 1.0000 0.7396 0.0578 0.0673 1.0000\n O O18 1.0000 0.2307 0.0551 0.5716 1.0000\n O O19 1.0000 0.3184 0.0577 0.0674 1.0000\n O O20 1.0000 0.8243 0.0552 0.5716 1.0000\n O O21 1.0000 0.5276 0.0551 0.2734 1.0000\n O O22 1.0000 0.0286 0.0573 0.7797 1.0000\n O O23 1.0000 0.2654 0.9470 0.9297 1.0000\n O O24 1.0000 0.7650 0.9405 0.4310 1.0000\n O O25 1.0000 0.6816 0.9467 0.9299 1.0000\n O O26 1.0000 0.1754 0.9405 0.4310 1.0000\n O O27 1.0000 0.4703 0.9405 0.7272 1.0000\n O O28 1.0000 0.9738 0.9477 0.2195 1.0000\n O O29 1.0000 0.6027 0.2051 0.3982 1.0000\n O O30 1.0000 0.0994 0.1992 0.8998 1.0000\n O O31 1.0000 0.9028 0.8059 0.0960 1.0000\n O O32 1.0000 0.3955 0.7908 0.6053 1.0000\n O O33 1.0000 0.0921 0.7858 0.8389 1.0000\n O O34 1.0000 0.5910 0.7847 0.3418 1.0000\n O O35 1.0000 0.8920 0.7843 0.6408 1.0000\n O O36 1.0000 0.3932 0.7862 0.1418 1.0000\n O O37 1.0000 0.6935 0.7857 0.8391 1.0000\n O O38 1.0000 0.1938 0.7848 0.3417 1.0000\n O O39 1.0000 0.9092 0.2156 0.1573 1.0000\n O O40 1.0000 0.4075 0.2140 0.6619 1.0000\n O O41 1.0000 0.1066 0.2135 0.3575 1.0000\n O O42 1.0000 0.6082 0.2159 0.8600 1.0000\n O O43 1.0000 0.3063 0.2155 0.1575 1.0000\n O O44 1.0000 0.8066 0.2141 0.6618 1.0000\n Fr Fr1 1.0000 0.5804 0.0570 0.9114 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 8 and 16 that are 0.4100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3NaB24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaB24\n_chemical_formula_sum 'Ba3 Na1 B24'\n_cell_volume 307.3575\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.2456 1\n Ba Ba1 1 0.0000 0.0000 0.5000 1\n Ba Ba2 1 0.0000 0.0000 0.7544 1\n Na Na3 1 0.0000 0.0000 0.0000 1\n B B4 1 0.2022 0.5000 0.1229 1\n B B5 1 0.2045 0.5000 0.3747 1\n B B6 1 0.2045 0.5000 0.6253 1\n B B7 1 0.2022 0.5000 0.8771 1\n B B8 1 0.5000 0.5000 0.1977 1\n B B9 1 0.5000 0.5000 0.4488 1\n B B10 1 0.5000 0.5000 0.6998 1\n B B11 1 0.5000 0.5000 0.9509 1\n B B12 1 0.5000 0.2022 0.1229 1\n B B13 1 0.5000 0.2045 0.3747 1\n B B14 1 0.5000 0.2045 0.6253 1\n B B15 1 0.5000 0.2022 0.8771 1\n B B16 1 0.5000 0.5000 0.0491 1\n B B17 1 0.5000 0.5000 0.3002 1\n B B18 1 0.5000 0.5000 0.5512 1\n B B19 1 0.5000 0.5000 0.8023 1\n B B20 1 0.5000 0.7978 0.1229 1\n B B21 1 0.5000 0.7955 0.3747 1\n B B22 1 0.5000 0.7955 0.6253 1\n B B23 1 0.5000 0.7978 0.8771 1\n B B24 1 0.7978 0.5000 0.1229 1\n B B25 1 0.7955 0.5000 0.3747 1\n B B26 1 0.7955 0.5000 0.6253 1\n B B27 1 0.7978 0.5000 0.8771 1\n", + "output": "data_image0\n_chemical_formula_structural Ba3NaB24Cu\n_chemical_formula_sum \"Ba3 Na1 B24 Cu1\"\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.2456 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.7544 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.2022 0.5000 0.1229 1.0000\n B B2 1.0000 0.2045 0.5000 0.3747 1.0000\n B B3 1.0000 0.2045 0.5000 0.6253 1.0000\n B B4 1.0000 0.2022 0.5000 0.8771 1.0000\n B B5 1.0000 0.5000 0.5000 0.1977 1.0000\n B B6 1.0000 0.5000 0.5000 0.4488 1.0000\n B B7 1.0000 0.5000 0.5000 0.6998 1.0000\n B B8 1.0000 0.5000 0.5000 0.9509 1.0000\n B B9 1.0000 0.5000 0.2022 0.1229 1.0000\n B B10 1.0000 0.5000 0.2045 0.3747 1.0000\n B B11 1.0000 0.5000 0.2045 0.6253 1.0000\n B B12 1.0000 0.5000 0.2022 0.8771 1.0000\n B B13 1.0000 0.5000 0.5000 0.0491 1.0000\n B B14 1.0000 0.5000 0.5000 0.3002 1.0000\n B B15 1.0000 0.5000 0.5000 0.5512 1.0000\n B B16 1.0000 0.5000 0.5000 0.8023 1.0000\n B B17 1.0000 0.5000 0.7978 0.1229 1.0000\n B B18 1.0000 0.5000 0.7955 0.3747 1.0000\n B B19 1.0000 0.5000 0.7955 0.6253 1.0000\n B B20 1.0000 0.5000 0.7978 0.8771 1.0000\n B B21 1.0000 0.7978 0.5000 0.1229 1.0000\n B B22 1.0000 0.7955 0.5000 0.3747 1.0000\n B B23 1.0000 0.7955 0.5000 0.6253 1.0000\n B B24 1.0000 0.7978 0.5000 0.8771 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.1734 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 17 and 8 that are 8.2300 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba4Y2Cu7O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Y2Cu7O15\n_chemical_formula_sum 'Ba4 Y2 Cu7 O15'\n_cell_volume 389.1823\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3115 0.6885 0.5000 1\n Ba Ba1 1 0.6885 0.3115 0.5000 1\n Ba Ba2 1 0.4580 0.5420 0.5000 1\n Ba Ba3 1 0.5420 0.4580 0.5000 1\n Y Y4 1 0.3848 0.6152 0.5000 1\n Y Y5 1 0.6152 0.3848 0.5000 1\n Cu Cu6 1 0.9184 0.0816 0.0000 1\n Cu Cu7 1 0.0816 0.9184 0.0000 1\n Cu Cu8 1 0.7701 0.2299 0.0000 1\n Cu Cu9 1 0.2299 0.7701 0.0000 1\n Cu Cu10 1 0.8513 0.1487 0.0000 1\n Cu Cu11 1 0.1487 0.8513 0.0000 1\n Cu Cu12 1 0.0000 0.0000 0.0000 1\n O O13 1 0.2668 0.7332 0.0000 1\n O O14 1 0.7332 0.2668 0.0000 1\n O O15 1 0.8557 0.1443 0.5000 1\n O O16 1 0.1443 0.8557 0.5000 1\n O O17 1 0.4133 0.5867 0.0000 1\n O O18 1 0.5867 0.4133 0.0000 1\n O O19 1 0.8062 0.1938 0.0000 1\n O O20 1 0.1938 0.8062 0.0000 1\n O O21 1 0.9120 0.0880 0.5000 1\n O O22 1 0.0880 0.9120 0.5000 1\n O O23 1 0.9633 0.0367 0.0000 1\n O O24 1 0.0367 0.9633 0.0000 1\n O O25 1 0.3574 0.6426 0.0000 1\n O O26 1 0.6426 0.3574 0.0000 1\n O O27 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Y2Cu7O15Fl\n_chemical_formula_sum \"Ba4 Y2 Cu7 O15 Fl1\"\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3115 0.6885 0.5000 1.0000\n Ba Ba2 1.0000 0.6885 0.3115 0.5000 1.0000\n Ba Ba3 1.0000 0.4580 0.5420 0.5000 1.0000\n Ba Ba4 1.0000 0.5420 0.4580 0.5000 1.0000\n Y Y1 1.0000 0.3848 0.6152 0.5000 1.0000\n Y Y2 1.0000 0.6152 0.3848 0.5000 1.0000\n Cu Cu1 1.0000 0.9184 0.0816 0.0000 1.0000\n Cu Cu2 1.0000 0.0816 0.9184 0.0000 1.0000\n Cu Cu3 1.0000 0.7701 0.2299 0.0000 1.0000\n Cu Cu4 1.0000 0.2299 0.7701 0.0000 1.0000\n Cu Cu5 1.0000 0.8513 0.1487 0.0000 1.0000\n Cu Cu6 1.0000 0.1487 0.8513 0.0000 1.0000\n Cu Cu7 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2668 0.7332 0.0000 1.0000\n O O2 1.0000 0.7332 0.2668 0.0000 1.0000\n O O3 1.0000 0.8557 0.1443 0.5000 1.0000\n O O4 1.0000 0.1443 0.8557 0.5000 1.0000\n O O5 1.0000 0.4133 0.5867 0.0000 1.0000\n O O6 1.0000 0.5867 0.4133 0.0000 1.0000\n O O7 1.0000 0.8062 0.1938 0.0000 1.0000\n O O8 1.0000 0.1938 0.8062 0.0000 1.0000\n O O9 1.0000 0.9120 0.0880 0.5000 1.0000\n O O10 1.0000 0.0880 0.9120 0.5000 1.0000\n O O11 1.0000 0.9633 0.0367 0.0000 1.0000\n O O12 1.0000 0.0367 0.9633 0.0000 1.0000\n O O13 1.0000 0.3574 0.6426 0.0000 1.0000\n O O14 1.0000 0.6426 0.3574 0.0000 1.0000\n O O15 1.0000 0.0000 0.0000 0.5000 1.0000\n Fl Fl1 1.0000 0.5740 0.4260 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 7 and 9 that are 3.1100 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2PrPbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrPbO6\n_chemical_formula_sum 'Ba2 Pr1 Pb1 O6'\n_cell_volume 178.2643\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7515 0.7515 0.2398 1\n Ba Ba1 1 0.2485 0.2485 0.7602 1\n Pr Pr2 1 0.0000 0.0000 0.5000 1\n Pb Pb3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.7860 0.3002 0.1970 1\n O O5 1 0.6998 0.2140 0.8030 1\n O O6 1 0.2140 0.6998 0.8030 1\n O O7 1 0.3002 0.7860 0.1970 1\n O O8 1 0.2592 0.2592 0.3165 1\n O O9 1 0.7408 0.7408 0.6835 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2PrPbO6No\n_chemical_formula_sum \"Ba2 Pr1 Pb1 O6 No1\"\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7515 0.7515 0.2398 1.0000\n Ba Ba2 1.0000 0.2485 0.2485 0.7602 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Pb Pb1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7860 0.3002 0.1970 1.0000\n O O2 1.0000 0.6998 0.2140 0.8030 1.0000\n O O3 1.0000 0.2140 0.6998 0.8030 1.0000\n O O4 1.0000 0.3002 0.7860 0.1970 1.0000\n O O5 1.0000 0.2592 0.2592 0.3165 1.0000\n O O6 1.0000 0.7408 0.7408 0.6835 1.0000\n No No1 1.0000 0.5788 0.7574 0.5046 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 7 and 6 that are 1.8000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Al2Zn2S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Zn2S5\n_chemical_formula_sum 'Al4 Zn4 S10'\n_cell_volume 372.9270\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8784 0.1618 0.4997 1\n Al Al1 1 0.8758 0.3707 0.1030 1\n Al Al2 1 0.3758 0.6293 0.8970 1\n Al Al3 1 0.3784 0.8382 0.5003 1\n Zn Zn4 1 0.8793 0.9691 0.8886 1\n Zn Zn5 1 0.8645 0.7602 0.3088 1\n Zn Zn6 1 0.3793 0.0309 0.1114 1\n Zn Zn7 1 0.3645 0.2398 0.6912 1\n S S8 1 0.4939 0.9600 0.9005 1\n S S9 1 0.5019 0.5726 0.6986 1\n S S10 1 0.5089 0.1638 0.4954 1\n S S11 1 0.4901 0.7556 0.3096 1\n S S12 1 0.5072 0.3767 0.0948 1\n S S13 1 0.9939 0.0400 0.0995 1\n S S14 1 0.0072 0.6233 0.9052 1\n S S15 1 0.9901 0.2444 0.6904 1\n S S16 1 0.0089 0.8362 0.5046 1\n S S17 1 0.0019 0.4274 0.3014 1\n", + "output": "data_image0\n_chemical_formula_structural Al4Zn4S10P\n_chemical_formula_sum \"Al4 Zn4 S10 P1\"\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.8784 0.1618 0.4997 1.0000\n Al Al2 1.0000 0.8758 0.3707 0.1030 1.0000\n Al Al3 1.0000 0.3758 0.6293 0.8970 1.0000\n Al Al4 1.0000 0.3784 0.8382 0.5003 1.0000\n Zn Zn1 1.0000 0.8793 0.9691 0.8886 1.0000\n Zn Zn2 1.0000 0.8645 0.7602 0.3088 1.0000\n Zn Zn3 1.0000 0.3793 0.0309 0.1114 1.0000\n Zn Zn4 1.0000 0.3645 0.2398 0.6912 1.0000\n S S1 1.0000 0.4939 0.9600 0.9005 1.0000\n S S2 1.0000 0.5019 0.5726 0.6986 1.0000\n S S3 1.0000 0.5089 0.1638 0.4954 1.0000\n S S4 1.0000 0.4901 0.7556 0.3096 1.0000\n S S5 1.0000 0.5072 0.3767 0.0948 1.0000\n S S6 1.0000 0.9939 0.0400 0.0995 1.0000\n S S7 1.0000 0.0072 0.6233 0.9052 1.0000\n S S8 1.0000 0.9901 0.2444 0.6904 1.0000\n S S9 1.0000 0.0089 0.8362 0.5046 1.0000\n S S10 1.0000 0.0019 0.4274 0.3014 1.0000\n P P1 1.0000 0.3687 0.1802 0.5257 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 19 and 20 that are 6.5500 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_BaFe12O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaFe12O19\n_chemical_formula_sum 'Ba2 Fe24 O38'\n_cell_volume 736.8148\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2509 1\n Ba Ba1 1 0.3333 0.6667 0.7509 1\n Fe Fe2 1 0.1688 0.8313 0.6084 1\n Fe Fe3 1 0.1688 0.3375 0.6084 1\n Fe Fe4 1 0.6625 0.8313 0.6084 1\n Fe Fe5 1 0.8325 0.1675 0.3908 1\n Fe Fe6 1 0.8325 0.6651 0.3908 1\n Fe Fe7 1 0.3349 0.1675 0.3908 1\n Fe Fe8 1 0.8313 0.1688 0.1084 1\n Fe Fe9 1 0.8313 0.6625 0.1084 1\n Fe Fe10 1 0.3375 0.1688 0.1084 1\n Fe Fe11 1 0.1675 0.8325 0.8908 1\n Fe Fe12 1 0.1675 0.3349 0.8908 1\n Fe Fe13 1 0.6651 0.8325 0.8908 1\n Fe Fe14 1 0.3333 0.6667 0.3092 1\n Fe Fe15 1 0.6667 0.3333 0.6908 1\n Fe Fe16 1 0.6667 0.3333 0.8092 1\n Fe Fe17 1 0.3333 0.6667 0.1908 1\n Fe Fe18 1 0.3333 0.6667 0.4721 1\n Fe Fe19 1 0.6667 0.3333 0.5271 1\n Fe Fe20 1 0.6667 0.3333 0.9721 1\n Fe Fe21 1 0.3333 0.6667 0.0271 1\n Fe Fe22 1 0.0000 0.0000 0.4998 1\n Fe Fe23 1 0.0000 0.0000 0.9998 1\n Fe Fe24 1 0.0000 0.0000 0.2432 1\n Fe Fe25 1 0.0000 0.0000 0.7432 1\n O O26 1 0.0000 0.0000 0.3487 1\n O O27 1 0.0000 0.0000 0.6517 1\n O O28 1 0.0000 0.0000 0.8487 1\n O O29 1 0.0000 0.0000 0.1517 1\n O O30 1 0.5027 0.4973 0.3501 1\n O O31 1 0.5027 0.0055 0.3501 1\n O O32 1 0.9945 0.4973 0.3501 1\n O O33 1 0.4966 0.5034 0.6496 1\n O O34 1 0.4966 0.9933 0.6496 1\n O O35 1 0.0067 0.5034 0.6496 1\n O O36 1 0.4973 0.5027 0.8501 1\n O O37 1 0.4973 0.9945 0.8501 1\n O O38 1 0.0055 0.5027 0.8501 1\n O O39 1 0.5034 0.4966 0.1496 1\n O O40 1 0.5034 0.0067 0.1496 1\n O O41 1 0.9933 0.4966 0.1496 1\n O O42 1 0.1554 0.8446 0.4475 1\n O O43 1 0.1554 0.3107 0.4475 1\n O O44 1 0.6893 0.8446 0.4475 1\n O O45 1 0.8447 0.1553 0.5527 1\n O O46 1 0.8447 0.6894 0.5527 1\n O O47 1 0.3106 0.1553 0.5527 1\n O O48 1 0.8446 0.1554 0.9475 1\n O O49 1 0.8446 0.6893 0.9475 1\n O O50 1 0.3107 0.1554 0.9475 1\n O O51 1 0.1553 0.8447 0.0527 1\n O O52 1 0.1553 0.3106 0.0527 1\n O O53 1 0.6894 0.8447 0.0527 1\n O O54 1 0.1824 0.8176 0.2494 1\n O O55 1 0.1824 0.3648 0.2494 1\n O O56 1 0.6352 0.8176 0.2494 1\n O O57 1 0.8176 0.1824 0.7494 1\n O O58 1 0.8176 0.6352 0.7494 1\n O O59 1 0.3648 0.1824 0.7494 1\n O O60 1 0.3333 0.6667 0.5553 1\n O O61 1 0.6667 0.3333 0.4444 1\n O O62 1 0.6667 0.3333 0.0553 1\n O O63 1 0.3333 0.6667 0.9444 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Fe24O38Np\n_chemical_formula_sum \"Ba2 Fe24 O38 Np1\"\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2509 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7509 1.0000\n Fe Fe1 1.0000 0.1688 0.8313 0.6084 1.0000\n Fe Fe2 1.0000 0.1688 0.3375 0.6084 1.0000\n Fe Fe3 1.0000 0.6625 0.8313 0.6084 1.0000\n Fe Fe4 1.0000 0.8325 0.1675 0.3908 1.0000\n Fe Fe5 1.0000 0.8325 0.6651 0.3908 1.0000\n Fe Fe6 1.0000 0.3349 0.1675 0.3908 1.0000\n Fe Fe7 1.0000 0.8313 0.1688 0.1084 1.0000\n Fe Fe8 1.0000 0.8313 0.6625 0.1084 1.0000\n Fe Fe9 1.0000 0.3375 0.1688 0.1084 1.0000\n Fe Fe10 1.0000 0.1675 0.8325 0.8908 1.0000\n Fe Fe11 1.0000 0.1675 0.3349 0.8908 1.0000\n Fe Fe12 1.0000 0.6651 0.8325 0.8908 1.0000\n Fe Fe13 1.0000 0.3333 0.6667 0.3092 1.0000\n Fe Fe14 1.0000 0.6667 0.3333 0.6908 1.0000\n Fe Fe15 1.0000 0.6667 0.3333 0.8092 1.0000\n Fe Fe16 1.0000 0.3333 0.6667 0.1908 1.0000\n Fe Fe17 1.0000 0.3333 0.6667 0.4721 1.0000\n Fe Fe18 1.0000 0.6667 0.3333 0.5271 1.0000\n Fe Fe19 1.0000 0.6667 0.3333 0.9721 1.0000\n Fe Fe20 1.0000 0.3333 0.6667 0.0271 1.0000\n Fe Fe21 1.0000 0.0000 0.0000 0.4998 1.0000\n Fe Fe22 1.0000 0.0000 0.0000 0.9998 1.0000\n Fe Fe23 1.0000 0.0000 0.0000 0.2432 1.0000\n Fe Fe24 1.0000 0.0000 0.0000 0.7432 1.0000\n O O1 1.0000 0.0000 0.0000 0.3487 1.0000\n O O2 1.0000 0.0000 0.0000 0.6517 1.0000\n O O3 1.0000 0.0000 0.0000 0.8487 1.0000\n O O4 1.0000 0.0000 0.0000 0.1517 1.0000\n O O5 1.0000 0.5027 0.4973 0.3501 1.0000\n O O6 1.0000 0.5027 0.0055 0.3501 1.0000\n O O7 1.0000 0.9945 0.4973 0.3501 1.0000\n O O8 1.0000 0.4966 0.5034 0.6496 1.0000\n O O9 1.0000 0.4966 0.9933 0.6496 1.0000\n O O10 1.0000 0.0067 0.5034 0.6496 1.0000\n O O11 1.0000 0.4973 0.5027 0.8501 1.0000\n O O12 1.0000 0.4973 0.9945 0.8501 1.0000\n O O13 1.0000 0.0055 0.5027 0.8501 1.0000\n O O14 1.0000 0.5034 0.4966 0.1496 1.0000\n O O15 1.0000 0.5034 0.0067 0.1496 1.0000\n O O16 1.0000 0.9933 0.4966 0.1496 1.0000\n O O17 1.0000 0.1554 0.8446 0.4475 1.0000\n O O18 1.0000 0.1554 0.3107 0.4475 1.0000\n O O19 1.0000 0.6893 0.8446 0.4475 1.0000\n O O20 1.0000 0.8447 0.1553 0.5527 1.0000\n O O21 1.0000 0.8447 0.6894 0.5527 1.0000\n O O22 1.0000 0.3106 0.1553 0.5527 1.0000\n O O23 1.0000 0.8446 0.1554 0.9475 1.0000\n O O24 1.0000 0.8446 0.6893 0.9475 1.0000\n O O25 1.0000 0.3107 0.1554 0.9475 1.0000\n O O26 1.0000 0.1553 0.8447 0.0527 1.0000\n O O27 1.0000 0.1553 0.3106 0.0527 1.0000\n O O28 1.0000 0.6894 0.8447 0.0527 1.0000\n O O29 1.0000 0.1824 0.8176 0.2494 1.0000\n O O30 1.0000 0.1824 0.3648 0.2494 1.0000\n O O31 1.0000 0.6352 0.8176 0.2494 1.0000\n O O32 1.0000 0.8176 0.1824 0.7494 1.0000\n O O33 1.0000 0.8176 0.6352 0.7494 1.0000\n O O34 1.0000 0.3648 0.1824 0.7494 1.0000\n O O35 1.0000 0.3333 0.6667 0.5553 1.0000\n O O36 1.0000 0.6667 0.3333 0.4444 1.0000\n O O37 1.0000 0.6667 0.3333 0.0553 1.0000\n O O38 1.0000 0.3333 0.6667 0.9444 1.0000\n Np Np1 1.0000 0.6667 0.3333 0.8055 1.0000\n" + }, + { + "action_prompt": "Insert Be between atoms at indices 3 and 72 that are 6.2900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba51(Pd12O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba51(Pd12O5)2\n_chemical_formula_sum 'Ba51 Pd24 O10'\n_cell_volume 3024.6945\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3334 0.6668 0.9162 1\n Ba Ba1 1 0.9993 -0.0000 0.2503 1\n Ba Ba2 1 0.6667 0.3335 0.5834 1\n Ba Ba3 1 0.1310 0.8681 0.9673 1\n Ba Ba4 1 0.7984 0.2015 0.3007 1\n Ba Ba5 1 0.4646 0.5352 0.6341 1\n Ba Ba6 1 0.1313 0.2623 0.9670 1\n Ba Ba7 1 0.7973 0.5960 0.3006 1\n Ba Ba8 1 0.4651 0.9299 0.6337 1\n Ba Ba9 1 0.3331 0.6663 0.7654 1\n Ba Ba10 1 0.0003 0.9997 0.0993 1\n Ba Ba11 1 0.6665 0.3331 0.4321 1\n Ba Ba12 1 0.7364 0.8678 0.9673 1\n Ba Ba13 1 0.4033 0.2018 0.3005 1\n Ba Ba14 1 0.0705 0.5351 0.6339 1\n Ba Ba15 1 0.7889 0.5764 0.8869 1\n Ba Ba16 1 0.4566 0.9118 0.2191 1\n Ba Ba17 1 0.1218 0.2432 0.5537 1\n Ba Ba18 1 0.5635 0.4637 0.7749 1\n Ba Ba19 1 0.2185 0.7820 0.1093 1\n Ba Ba20 1 0.8970 0.1306 0.4417 1\n Ba Ba21 1 0.4321 0.2146 0.8918 1\n Ba Ba22 1 0.0877 0.5425 0.2191 1\n Ba Ba23 1 0.7665 0.8820 0.5584 1\n Ba Ba24 1 0.5499 0.0995 0.7756 1\n Ba Ba25 1 0.1983 0.4321 0.1090 1\n Ba Ba26 1 0.8835 0.7660 0.4421 1\n Ba Ba27 1 0.7832 0.2164 0.8925 1\n Ba Ba28 1 0.4484 0.5502 0.2243 1\n Ba Ba29 1 0.1159 0.8818 0.5585 1\n Ba Ba30 1 0.9003 0.4640 0.7749 1\n Ba Ba31 1 0.5673 0.8011 0.1091 1\n Ba Ba32 1 0.2341 0.1312 0.4417 1\n Ba Ba33 1 0.8762 0.7527 0.6961 1\n Ba Ba34 1 0.5421 0.0848 0.0307 1\n Ba Ba35 1 0.2091 0.4197 0.3626 1\n Ba Ba36 1 0.1045 0.8664 0.8094 1\n Ba Ba37 1 0.7830 0.2165 0.1417 1\n Ba Ba38 1 0.4379 0.5335 0.4761 1\n Ba Ba39 1 0.2384 0.1193 0.6907 1\n Ba Ba40 1 0.9151 0.4584 0.0307 1\n Ba Ba41 1 0.5731 0.7872 0.3572 1\n Ba Ba42 1 0.1197 0.2393 0.8095 1\n Ba Ba43 1 0.8040 0.5711 0.1423 1\n Ba Ba44 1 0.4529 0.9056 0.4761 1\n Ba Ba45 1 0.8811 0.1192 0.6905 1\n Ba Ba46 1 0.5496 0.4519 0.0250 1\n Ba Ba47 1 0.2141 0.7848 0.3573 1\n Ba Ba48 1 0.7624 0.8663 0.8093 1\n Ba Ba49 1 0.4284 0.1961 0.1422 1\n Ba Ba50 1 0.0956 0.5327 0.4762 1\n Pd Pd51 1 0.4777 0.5171 0.8801 1\n Pd Pd52 1 0.1483 0.8556 0.2140 1\n Pd Pd53 1 0.8111 0.1843 0.5469 1\n Pd Pd54 1 0.4797 0.9598 0.8792 1\n Pd Pd55 1 0.1487 0.2923 0.2136 1\n Pd Pd56 1 0.8126 0.6261 0.5463 1\n Pd Pd57 1 0.6646 0.3303 0.6932 1\n Pd Pd58 1 0.3365 0.6656 0.0261 1\n Pd Pd59 1 0.9973 0.9962 0.3600 1\n Pd Pd60 1 0.0404 0.5182 0.8792 1\n Pd Pd61 1 0.7069 0.8517 0.2144 1\n Pd Pd62 1 0.3726 0.1843 0.5472 1\n Pd Pd63 1 0.1948 0.8079 0.7014 1\n Pd Pd64 1 0.8608 0.1398 0.0341 1\n Pd Pd65 1 0.5271 0.4739 0.3680 1\n Pd Pd66 1 0.1932 0.3862 0.7016 1\n Pd Pd67 1 0.8606 0.7219 0.0347 1\n Pd Pd68 1 0.5267 0.0529 0.3684 1\n Pd Pd69 1 0.0004 0.0012 0.8950 1\n Pd Pd70 1 0.6662 0.3342 0.2287 1\n Pd Pd71 1 0.3341 0.6682 0.5617 1\n Pd Pd72 1 0.6127 0.8076 0.7014 1\n Pd Pd73 1 0.2796 0.1404 0.0340 1\n Pd Pd74 1 0.9455 0.4734 0.3686 1\n O O75 1 0.6634 0.3270 0.8343 1\n O O76 1 0.3361 0.6637 0.1683 1\n O O77 1 0.9966 0.9939 0.5011 1\n O O78 1 0.0012 0.0026 0.7490 1\n O O79 1 0.6660 0.3355 0.0819 1\n O O80 1 0.3343 0.6696 0.4156 1\n O O81 1 0.5011 0.0007 0.1251 1\n O O82 1 0.1669 0.3335 0.4580 1\n O O83 1 0.8338 0.6670 0.7913 1\n O O84 1 0.9994 0.4989 0.1251 1\n", + "output": "data_image0\n_chemical_formula_structural Ba51Pd24O10Be\n_chemical_formula_sum \"Ba51 Pd24 O10 Be1\"\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3334 0.6668 0.9162 1.0000\n Ba Ba2 1.0000 0.9993 1.0000 0.2503 1.0000\n Ba Ba3 1.0000 0.6667 0.3335 0.5834 1.0000\n Ba Ba4 1.0000 0.1310 0.8681 0.9673 1.0000\n Ba Ba5 1.0000 0.7984 0.2015 0.3007 1.0000\n Ba Ba6 1.0000 0.4646 0.5352 0.6341 1.0000\n Ba Ba7 1.0000 0.1313 0.2623 0.9670 1.0000\n Ba Ba8 1.0000 0.7973 0.5960 0.3006 1.0000\n Ba Ba9 1.0000 0.4651 0.9299 0.6337 1.0000\n Ba Ba10 1.0000 0.3331 0.6663 0.7654 1.0000\n Ba Ba11 1.0000 0.0003 0.9997 0.0993 1.0000\n Ba Ba12 1.0000 0.6665 0.3331 0.4321 1.0000\n Ba Ba13 1.0000 0.7364 0.8678 0.9673 1.0000\n Ba Ba14 1.0000 0.4033 0.2018 0.3005 1.0000\n Ba Ba15 1.0000 0.0705 0.5351 0.6339 1.0000\n Ba Ba16 1.0000 0.7889 0.5764 0.8869 1.0000\n Ba Ba17 1.0000 0.4566 0.9118 0.2191 1.0000\n Ba Ba18 1.0000 0.1218 0.2432 0.5537 1.0000\n Ba Ba19 1.0000 0.5635 0.4637 0.7749 1.0000\n Ba Ba20 1.0000 0.2185 0.7820 0.1093 1.0000\n Ba Ba21 1.0000 0.8970 0.1306 0.4417 1.0000\n Ba Ba22 1.0000 0.4321 0.2146 0.8918 1.0000\n Ba Ba23 1.0000 0.0877 0.5425 0.2191 1.0000\n Ba Ba24 1.0000 0.7665 0.8820 0.5584 1.0000\n Ba Ba25 1.0000 0.5499 0.0995 0.7756 1.0000\n Ba Ba26 1.0000 0.1983 0.4321 0.1090 1.0000\n Ba Ba27 1.0000 0.8835 0.7660 0.4421 1.0000\n Ba Ba28 1.0000 0.7832 0.2164 0.8925 1.0000\n Ba Ba29 1.0000 0.4484 0.5502 0.2243 1.0000\n Ba Ba30 1.0000 0.1159 0.8818 0.5585 1.0000\n Ba Ba31 1.0000 0.9003 0.4640 0.7749 1.0000\n Ba Ba32 1.0000 0.5673 0.8011 0.1091 1.0000\n Ba Ba33 1.0000 0.2341 0.1312 0.4417 1.0000\n Ba Ba34 1.0000 0.8762 0.7527 0.6961 1.0000\n Ba Ba35 1.0000 0.5421 0.0848 0.0307 1.0000\n Ba Ba36 1.0000 0.2091 0.4197 0.3626 1.0000\n Ba Ba37 1.0000 0.1045 0.8664 0.8094 1.0000\n Ba Ba38 1.0000 0.7830 0.2165 0.1417 1.0000\n Ba Ba39 1.0000 0.4379 0.5335 0.4761 1.0000\n Ba Ba40 1.0000 0.2384 0.1193 0.6907 1.0000\n Ba Ba41 1.0000 0.9151 0.4584 0.0307 1.0000\n Ba Ba42 1.0000 0.5731 0.7872 0.3572 1.0000\n Ba Ba43 1.0000 0.1197 0.2393 0.8095 1.0000\n Ba Ba44 1.0000 0.8040 0.5711 0.1423 1.0000\n Ba Ba45 1.0000 0.4529 0.9056 0.4761 1.0000\n Ba Ba46 1.0000 0.8811 0.1192 0.6905 1.0000\n Ba Ba47 1.0000 0.5496 0.4519 0.0250 1.0000\n Ba Ba48 1.0000 0.2141 0.7848 0.3573 1.0000\n Ba Ba49 1.0000 0.7624 0.8663 0.8093 1.0000\n Ba Ba50 1.0000 0.4284 0.1961 0.1422 1.0000\n Ba Ba51 1.0000 0.0956 0.5327 0.4762 1.0000\n Pd Pd1 1.0000 0.4777 0.5171 0.8801 1.0000\n Pd Pd2 1.0000 0.1483 0.8556 0.2140 1.0000\n Pd Pd3 1.0000 0.8111 0.1843 0.5469 1.0000\n Pd Pd4 1.0000 0.4797 0.9598 0.8792 1.0000\n Pd Pd5 1.0000 0.1487 0.2923 0.2136 1.0000\n Pd Pd6 1.0000 0.8126 0.6261 0.5463 1.0000\n Pd Pd7 1.0000 0.6646 0.3303 0.6932 1.0000\n Pd Pd8 1.0000 0.3365 0.6656 0.0261 1.0000\n Pd Pd9 1.0000 0.9973 0.9962 0.3600 1.0000\n Pd Pd10 1.0000 0.0404 0.5182 0.8792 1.0000\n Pd Pd11 1.0000 0.7069 0.8517 0.2144 1.0000\n Pd Pd12 1.0000 0.3726 0.1843 0.5472 1.0000\n Pd Pd13 1.0000 0.1948 0.8079 0.7014 1.0000\n Pd Pd14 1.0000 0.8608 0.1398 0.0341 1.0000\n Pd Pd15 1.0000 0.5271 0.4739 0.3680 1.0000\n Pd Pd16 1.0000 0.1932 0.3862 0.7016 1.0000\n Pd Pd17 1.0000 0.8606 0.7219 0.0347 1.0000\n Pd Pd18 1.0000 0.5267 0.0529 0.3684 1.0000\n Pd Pd19 1.0000 0.0004 0.0012 0.8950 1.0000\n Pd Pd20 1.0000 0.6662 0.3342 0.2287 1.0000\n Pd Pd21 1.0000 0.3341 0.6682 0.5617 1.0000\n Pd Pd22 1.0000 0.6127 0.8076 0.7014 1.0000\n Pd Pd23 1.0000 0.2796 0.1404 0.0340 1.0000\n Pd Pd24 1.0000 0.9455 0.4734 0.3686 1.0000\n O O1 1.0000 0.6634 0.3270 0.8343 1.0000\n O O2 1.0000 0.3361 0.6637 0.1683 1.0000\n O O3 1.0000 0.9966 0.9939 0.5011 1.0000\n O O4 1.0000 0.0012 0.0026 0.7490 1.0000\n O O5 1.0000 0.6660 0.3355 0.0819 1.0000\n O O6 1.0000 0.3343 0.6696 0.4156 1.0000\n O O7 1.0000 0.5011 0.0007 0.1251 1.0000\n O O8 1.0000 0.1669 0.3335 0.4580 1.0000\n O O9 1.0000 0.8338 0.6670 0.7913 1.0000\n O O10 1.0000 0.9994 0.4989 0.1251 1.0000\n Be Be1 1.0000 0.4537 0.8276 0.7892 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 4 and 11 that are 8.6000 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg(InS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InS2)2\n_chemical_formula_sum 'Mg4 In8 S16'\n_cell_volume 585.3417\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1246 0.4254 1\n Mg Mg1 1 0.2500 0.8754 0.5746 1\n Mg Mg2 1 0.2500 0.3754 0.9254 1\n Mg Mg3 1 0.7500 0.6246 0.0746 1\n In In4 1 0.2500 0.1094 0.0871 1\n In In5 1 0.7500 0.8906 0.9129 1\n In In6 1 0.7500 0.3906 0.5871 1\n In In7 1 0.2500 0.6094 0.4129 1\n In In8 1 0.2500 0.1452 0.7022 1\n In In9 1 0.7500 0.8548 0.2978 1\n In In10 1 0.7500 0.3548 0.2022 1\n In In11 1 0.2500 0.6452 0.7978 1\n S S12 1 0.7500 0.0253 0.6095 1\n S S13 1 0.2500 0.9747 0.3905 1\n S S14 1 0.2500 0.4747 0.1095 1\n S S15 1 0.7500 0.5253 0.8905 1\n S S16 1 0.2500 0.0322 0.8817 1\n S S17 1 0.7500 0.9678 0.1183 1\n S S18 1 0.7500 0.4678 0.3817 1\n S S19 1 0.2500 0.5322 0.6183 1\n S S20 1 0.2500 0.2145 0.2649 1\n S S21 1 0.7500 0.7855 0.7351 1\n S S22 1 0.7500 0.2855 0.7649 1\n S S23 1 0.2500 0.7145 0.2351 1\n S S24 1 0.7500 0.2507 0.0228 1\n S S25 1 0.2500 0.7493 0.9772 1\n S S26 1 0.2500 0.2493 0.5228 1\n S S27 1 0.7500 0.7507 0.4772 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4In8S16Mg\n_chemical_formula_sum \"Mg5 In8 S16\"\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1246 0.4254 1.0000\n Mg Mg2 1.0000 0.2500 0.8754 0.5746 1.0000\n Mg Mg3 1.0000 0.2500 0.3754 0.9254 1.0000\n Mg Mg4 1.0000 0.7500 0.6246 0.0746 1.0000\n In In1 1.0000 0.2500 0.1094 0.0871 1.0000\n In In2 1.0000 0.7500 0.8906 0.9129 1.0000\n In In3 1.0000 0.7500 0.3906 0.5871 1.0000\n In In4 1.0000 0.2500 0.6094 0.4129 1.0000\n In In5 1.0000 0.2500 0.1452 0.7022 1.0000\n In In6 1.0000 0.7500 0.8548 0.2978 1.0000\n In In7 1.0000 0.7500 0.3548 0.2022 1.0000\n In In8 1.0000 0.2500 0.6452 0.7978 1.0000\n S S1 1.0000 0.7500 0.0253 0.6095 1.0000\n S S2 1.0000 0.2500 0.9747 0.3905 1.0000\n S S3 1.0000 0.2500 0.4747 0.1095 1.0000\n S S4 1.0000 0.7500 0.5253 0.8905 1.0000\n S S5 1.0000 0.2500 0.0322 0.8817 1.0000\n S S6 1.0000 0.7500 0.9678 0.1183 1.0000\n S S7 1.0000 0.7500 0.4678 0.3817 1.0000\n S S8 1.0000 0.2500 0.5322 0.6183 1.0000\n S S9 1.0000 0.2500 0.2145 0.2649 1.0000\n S S10 1.0000 0.7500 0.7855 0.7351 1.0000\n S S11 1.0000 0.7500 0.2855 0.7649 1.0000\n S S12 1.0000 0.2500 0.7145 0.2351 1.0000\n S S13 1.0000 0.7500 0.2507 0.0228 1.0000\n S S14 1.0000 0.2500 0.7493 0.9772 1.0000\n S S15 1.0000 0.2500 0.2493 0.5228 1.0000\n S S16 1.0000 0.7500 0.7507 0.4772 1.0000\n Mg Mg5 1.0000 0.2500 0.5212 0.6333 1.0000\n" + }, + { + "action_prompt": "Insert Rg between atoms at indices 5 and 13 that are 7.6400 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2CaCu2MoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2MoO8\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Mo1 O8'\n_cell_volume 191.9629\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5000 0.5000 0.7867 1\n Ba Ba1 1 0.5000 0.5000 0.2133 1\n Ca Ca2 1 0.5000 0.5000 0.5000 1\n Cu Cu3 1 0.0000 0.0000 0.3788 1\n Cu Cu4 1 0.0000 0.0000 0.6212 1\n Mo Mo5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.5000 0.0000 0.6263 1\n O O7 1 0.0000 0.5000 0.6263 1\n O O8 1 0.5000 0.0000 0.3737 1\n O O9 1 0.0000 0.5000 0.3737 1\n O O10 1 0.0000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.0000 0.0000 0.1537 1\n O O13 1 0.0000 0.0000 0.8463 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2CaCu2MoO8Rg\n_chemical_formula_sum \"Ba2 Ca1 Cu2 Mo1 O8 Rg1\"\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5000 0.5000 0.7867 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.2133 1.0000\n Ca Ca1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.3788 1.0000\n Cu Cu2 1.0000 0.0000 0.0000 0.6212 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.0000 0.6263 1.0000\n O O2 1.0000 0.0000 0.5000 0.6263 1.0000\n O O3 1.0000 0.5000 0.0000 0.3737 1.0000\n O O4 1.0000 0.0000 0.5000 0.3737 1.0000\n O O5 1.0000 0.0000 0.5000 0.0000 1.0000\n O O6 1.0000 0.5000 0.0000 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.1537 1.0000\n O O8 1.0000 0.0000 0.0000 0.8463 1.0000\n Rg Rg1 1.0000 0.0000 0.0000 0.6152 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 18 and 17 that are 1.7300 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb12Ca(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb12Ca(ClO)4\n_chemical_formula_sum 'Rb12 Ca1 Cl4 O4'\n_cell_volume 753.7580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0982 0.5005 0.2500 1\n Rb Rb1 1 0.2436 0.1651 0.4866 1\n Rb Rb2 1 0.2436 0.1651 0.0134 1\n Rb Rb3 1 0.2895 0.6913 0.9504 1\n Rb Rb4 1 0.2895 0.6913 0.5496 1\n Rb Rb5 1 0.4518 0.9561 0.2500 1\n Rb Rb6 1 0.5627 0.0458 0.7500 1\n Rb Rb7 1 0.7349 0.3018 0.0312 1\n Rb Rb8 1 0.7349 0.3018 0.4688 1\n Rb Rb9 1 0.7720 0.8449 0.0512 1\n Rb Rb10 1 0.7720 0.8449 0.4488 1\n Rb Rb11 1 0.8550 0.6005 0.7500 1\n Ca Ca12 1 0.1034 0.3211 0.7500 1\n Cl Cl13 1 0.9294 0.1296 0.2500 1\n Cl Cl14 1 0.5069 0.5063 0.2500 1\n Cl Cl15 1 0.4592 0.4126 0.7500 1\n Cl Cl16 1 0.0485 0.9810 0.7500 1\n O O17 1 0.0245 0.4256 0.9063 1\n O O18 1 0.0245 0.4256 0.5937 1\n O O19 1 0.5114 0.9947 1.0000 1\n O O20 1 0.5114 0.9947 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb12CaCl4O4Sc\n_chemical_formula_sum \"Rb12 Ca1 Cl4 O4 Sc1\"\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0982 0.5005 0.2500 1.0000\n Rb Rb2 1.0000 0.2436 0.1651 0.4866 1.0000\n Rb Rb3 1.0000 0.2436 0.1651 0.0134 1.0000\n Rb Rb4 1.0000 0.2895 0.6913 0.9504 1.0000\n Rb Rb5 1.0000 0.2895 0.6913 0.5496 1.0000\n Rb Rb6 1.0000 0.4518 0.9561 0.2500 1.0000\n Rb Rb7 1.0000 0.5627 0.0458 0.7500 1.0000\n Rb Rb8 1.0000 0.7349 0.3018 0.0312 1.0000\n Rb Rb9 1.0000 0.7349 0.3018 0.4688 1.0000\n Rb Rb10 1.0000 0.7720 0.8449 0.0512 1.0000\n Rb Rb11 1.0000 0.7720 0.8449 0.4488 1.0000\n Rb Rb12 1.0000 0.8550 0.6005 0.7500 1.0000\n Ca Ca1 1.0000 0.1034 0.3211 0.7500 1.0000\n Cl Cl1 1.0000 0.9294 0.1296 0.2500 1.0000\n Cl Cl2 1.0000 0.5069 0.5063 0.2500 1.0000\n Cl Cl3 1.0000 0.4592 0.4126 0.7500 1.0000\n Cl Cl4 1.0000 0.0485 0.9810 0.7500 1.0000\n O O1 1.0000 0.0245 0.4256 0.9063 1.0000\n O O2 1.0000 0.0245 0.4256 0.5937 1.0000\n O O3 1.0000 0.5114 0.9947 1.0000 1.0000\n O O4 1.0000 0.5114 0.9947 0.5000 1.0000\n Sc Sc1 1.0000 0.0245 0.4256 0.7463 1.0000\n" + }, + { + "action_prompt": "Insert Fm between atoms at indices 14 and 9 that are 1.3200 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4(CuO4)3\n_chemical_formula_sum 'Mg1 V4 Cu3 O12'\n_cell_volume 213.7619\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6736 0.5391 0.1337 1\n V V1 1 0.5222 0.5047 0.5147 1\n V V2 1 0.0116 0.5081 0.0146 1\n V V3 1 0.0143 0.0008 0.5058 1\n V V4 1 0.5259 0.9979 0.0080 1\n Cu Cu5 1 0.0194 0.5112 0.5101 1\n Cu Cu6 1 0.2851 0.4240 0.8610 1\n Cu Cu7 1 0.5198 0.0066 0.5131 1\n O O8 1 0.1261 0.8239 0.3250 1\n O O9 1 0.8223 0.6852 0.5005 1\n O O10 1 0.3161 0.5041 0.1918 1\n O O11 1 0.2110 0.6987 0.8839 1\n O O12 1 0.7390 0.5265 0.8397 1\n O O13 1 0.2141 0.3289 0.5226 1\n O O14 1 0.7147 0.8942 0.1949 1\n O O15 1 0.3459 0.1367 0.8383 1\n O O16 1 0.8339 0.3201 0.1416 1\n O O17 1 0.5279 0.8145 0.6950 1\n O O18 1 0.5080 0.2010 0.3325 1\n O O19 1 0.8920 0.1780 0.6920 1\n", + "output": "data_image0\n_chemical_formula_structural MgV4Cu3O12Fm\n_chemical_formula_sum \"Mg1 V4 Cu3 O12 Fm1\"\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6736 0.5391 0.1337 1.0000\n V V1 1.0000 0.5222 0.5047 0.5147 1.0000\n V V2 1.0000 0.0116 0.5081 0.0146 1.0000\n V V3 1.0000 0.0143 0.0008 0.5058 1.0000\n V V4 1.0000 0.5259 0.9979 0.0080 1.0000\n Cu Cu1 1.0000 0.0194 0.5112 0.5101 1.0000\n Cu Cu2 1.0000 0.2851 0.4240 0.8610 1.0000\n Cu Cu3 1.0000 0.5198 0.0066 0.5131 1.0000\n O O1 1.0000 0.1261 0.8239 0.3250 1.0000\n O O2 1.0000 0.8223 0.6852 0.5005 1.0000\n O O3 1.0000 0.3161 0.5041 0.1918 1.0000\n O O4 1.0000 0.2110 0.6987 0.8839 1.0000\n O O5 1.0000 0.7390 0.5265 0.8397 1.0000\n O O6 1.0000 0.2141 0.3289 0.5226 1.0000\n O O7 1.0000 0.7147 0.8942 0.1949 1.0000\n O O8 1.0000 0.3459 0.1367 0.8383 1.0000\n O O9 1.0000 0.8339 0.3201 0.1416 1.0000\n O O10 1.0000 0.5279 0.8145 0.6950 1.0000\n O O11 1.0000 0.5080 0.2010 0.3325 1.0000\n O O12 1.0000 0.8920 0.1780 0.6920 1.0000\n Fm Fm1 1.0000 0.7670 0.7925 0.3436 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 21 and 4 that are 0.6000 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTi3V5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi3V5O16\n_chemical_formula_sum 'Mg1 Ti3 V5 O16'\n_cell_volume 285.8595\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8240 0.6362 0.4494 1\n Ti Ti1 1 0.1636 0.8210 0.1844 1\n Ti Ti2 1 0.1763 0.3247 0.2191 1\n Ti Ti3 1 0.3206 0.1230 0.7084 1\n V V4 1 0.3446 0.6763 0.4866 1\n V V5 1 0.6683 0.8559 0.2099 1\n V V6 1 0.6737 0.3251 0.9877 1\n V V7 1 0.8587 0.1945 0.7027 1\n V V8 1 0.7776 0.6562 0.7461 1\n O O9 1 0.1480 0.8258 0.5928 1\n O O10 1 0.0527 0.5361 0.3367 1\n O O11 1 0.3351 0.6576 0.1023 1\n O O12 1 0.0055 0.9925 0.3169 1\n O O13 1 0.0034 0.0134 0.8124 1\n O O14 1 0.1599 0.3414 0.6049 1\n O O15 1 0.4986 0.9606 0.3297 1\n O O16 1 0.4926 0.5260 0.3392 1\n O O17 1 0.3377 0.1633 0.1061 1\n O O18 1 0.6780 0.8341 0.5996 1\n O O19 1 0.5025 0.4747 0.8493 1\n O O20 1 0.5232 0.0408 0.8205 1\n O O21 1 0.6648 0.3573 0.6061 1\n O O22 1 0.8307 0.6681 0.1065 1\n O O23 1 0.9424 0.4826 0.8399 1\n O O24 1 0.8509 0.1796 0.1085 1\n", + "output": "data_image0\n_chemical_formula_structural MgTi3V5O16I\n_chemical_formula_sum \"Mg1 Ti3 V5 O16 I1\"\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8240 0.6362 0.4494 1.0000\n Ti Ti1 1.0000 0.1636 0.8210 0.1844 1.0000\n Ti Ti2 1.0000 0.1763 0.3247 0.2191 1.0000\n Ti Ti3 1.0000 0.3206 0.1230 0.7084 1.0000\n V V1 1.0000 0.3446 0.6763 0.4866 1.0000\n V V2 1.0000 0.6683 0.8559 0.2099 1.0000\n V V3 1.0000 0.6737 0.3251 0.9877 1.0000\n V V4 1.0000 0.8587 0.1945 0.7027 1.0000\n V V5 1.0000 0.7776 0.6562 0.7461 1.0000\n O O1 1.0000 0.1480 0.8258 0.5928 1.0000\n O O2 1.0000 0.0527 0.5361 0.3367 1.0000\n O O3 1.0000 0.3351 0.6576 0.1023 1.0000\n O O4 1.0000 0.0055 0.9925 0.3169 1.0000\n O O5 1.0000 0.0034 0.0134 0.8124 1.0000\n O O6 1.0000 0.1599 0.3414 0.6049 1.0000\n O O7 1.0000 0.4986 0.9606 0.3297 1.0000\n O O8 1.0000 0.4926 0.5260 0.3392 1.0000\n O O9 1.0000 0.3377 0.1633 0.1061 1.0000\n O O10 1.0000 0.6780 0.8341 0.5996 1.0000\n O O11 1.0000 0.5025 0.4747 0.8493 1.0000\n O O12 1.0000 0.5232 0.0408 0.8205 1.0000\n O O13 1.0000 0.6648 0.3573 0.6061 1.0000\n O O14 1.0000 0.8307 0.6681 0.1065 1.0000\n O O15 1.0000 0.9424 0.4826 0.8399 1.0000\n O O16 1.0000 0.8509 0.1796 0.1085 1.0000\n I I1 1.0000 0.6097 0.4122 0.5855 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 31 and 29 that are 1.7700 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba10MgAs6(ClO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba10MgAs6(ClO12)2\n_chemical_formula_sum 'Ba10 Mg1 As6 Cl2 O24'\n_cell_volume 831.5886\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6626 0.3083 0.5210 1\n Ba Ba1 1 0.3316 0.6603 0.5019 1\n Ba Ba2 1 0.0359 0.2904 0.2437 1\n Ba Ba3 1 0.3205 0.6540 0.0015 1\n Ba Ba4 1 0.7613 0.7652 0.2391 1\n Ba Ba5 1 0.2633 0.0152 0.2364 1\n Ba Ba6 1 0.7828 0.0117 0.7356 1\n Ba Ba7 1 0.9911 0.7395 0.7393 1\n Ba Ba8 1 0.6868 0.3906 0.0059 1\n Ba Ba9 1 0.2671 0.2755 0.7519 1\n Mg Mg10 1 0.5753 0.0794 0.9209 1\n As As11 1 0.9691 0.5921 0.2507 1\n As As12 1 0.6172 0.6427 0.7322 1\n As As13 1 0.3372 0.9492 0.7528 1\n As As14 1 0.4186 0.3821 0.2583 1\n As As15 1 0.0417 0.4282 0.7368 1\n As As16 1 0.6152 0.0076 0.2505 1\n Cl Cl17 1 0.0241 0.0261 0.9958 1\n Cl Cl18 1 0.0130 0.0190 0.4820 1\n O O19 1 0.6914 0.7482 0.9050 1\n O O20 1 0.3262 0.4742 0.2597 1\n O O21 1 0.3814 0.2670 0.4303 1\n O O22 1 0.4421 0.5525 0.7564 1\n O O23 1 0.1212 0.3813 0.5681 1\n O O24 1 0.6874 0.5292 0.7193 1\n O O25 1 0.7209 0.2203 0.8004 1\n O O26 1 0.1484 0.6137 0.7386 1\n O O27 1 0.5923 0.4890 0.2624 1\n O O28 1 0.7152 0.0178 0.0799 1\n O O29 1 0.1178 0.3842 0.9227 1\n O O30 1 0.8734 0.4130 0.2679 1\n O O31 1 0.4655 0.8973 0.7943 1\n O O32 1 0.9090 0.6386 0.0641 1\n O O33 1 0.9282 0.6692 0.4124 1\n O O34 1 0.4271 0.1256 0.7794 1\n O O35 1 0.3787 0.2823 0.0766 1\n O O36 1 0.7088 0.0833 0.4303 1\n O O37 1 0.1394 0.6343 0.2453 1\n O O38 1 0.2271 0.8816 0.9211 1\n O O39 1 0.4915 0.8404 0.2690 1\n O O40 1 0.2607 0.8981 0.5560 1\n O O41 1 0.6517 0.7511 0.5554 1\n O O42 1 0.5363 0.1080 0.1708 1\n", + "output": "data_image0\n_chemical_formula_structural Ba10MgAs6Cl2O24Rn\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl2 O24 Rn1\"\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6626 0.3083 0.5210 1.0000\n Ba Ba2 1.0000 0.3316 0.6603 0.5019 1.0000\n Ba Ba3 1.0000 0.0359 0.2904 0.2437 1.0000\n Ba Ba4 1.0000 0.3205 0.6540 0.0015 1.0000\n Ba Ba5 1.0000 0.7613 0.7652 0.2391 1.0000\n Ba Ba6 1.0000 0.2633 0.0152 0.2364 1.0000\n Ba Ba7 1.0000 0.7828 0.0117 0.7356 1.0000\n Ba Ba8 1.0000 0.9911 0.7395 0.7393 1.0000\n Ba Ba9 1.0000 0.6868 0.3906 0.0059 1.0000\n Ba Ba10 1.0000 0.2671 0.2755 0.7519 1.0000\n Mg Mg1 1.0000 0.5753 0.0794 0.9209 1.0000\n As As1 1.0000 0.9691 0.5921 0.2507 1.0000\n As As2 1.0000 0.6172 0.6427 0.7322 1.0000\n As As3 1.0000 0.3372 0.9492 0.7528 1.0000\n As As4 1.0000 0.4186 0.3821 0.2583 1.0000\n As As5 1.0000 0.0417 0.4282 0.7368 1.0000\n As As6 1.0000 0.6152 0.0076 0.2505 1.0000\n Cl Cl1 1.0000 0.0241 0.0261 0.9958 1.0000\n Cl Cl2 1.0000 0.0130 0.0190 0.4820 1.0000\n O O1 1.0000 0.6914 0.7482 0.9050 1.0000\n O O2 1.0000 0.3262 0.4742 0.2597 1.0000\n O O3 1.0000 0.3814 0.2670 0.4303 1.0000\n O O4 1.0000 0.4421 0.5525 0.7564 1.0000\n O O5 1.0000 0.1212 0.3813 0.5681 1.0000\n O O6 1.0000 0.6874 0.5292 0.7193 1.0000\n O O7 1.0000 0.7209 0.2203 0.8004 1.0000\n O O8 1.0000 0.1484 0.6137 0.7386 1.0000\n O O9 1.0000 0.5923 0.4890 0.2624 1.0000\n O O10 1.0000 0.7152 0.0178 0.0799 1.0000\n O O11 1.0000 0.1178 0.3842 0.9227 1.0000\n O O12 1.0000 0.8734 0.4130 0.2679 1.0000\n O O13 1.0000 0.4655 0.8973 0.7943 1.0000\n O O14 1.0000 0.9090 0.6386 0.0641 1.0000\n O O15 1.0000 0.9282 0.6692 0.4124 1.0000\n O O16 1.0000 0.4271 0.1256 0.7794 1.0000\n O O17 1.0000 0.3787 0.2823 0.0766 1.0000\n O O18 1.0000 0.7088 0.0833 0.4303 1.0000\n O O19 1.0000 0.1394 0.6343 0.2453 1.0000\n O O20 1.0000 0.2271 0.8816 0.9211 1.0000\n O O21 1.0000 0.4915 0.8404 0.2690 1.0000\n O O22 1.0000 0.2607 0.8981 0.5560 1.0000\n O O23 1.0000 0.6517 0.7511 0.5554 1.0000\n O O24 1.0000 0.5363 0.1080 0.1708 1.0000\n Rn Rn1 1.0000 0.3477 0.7235 0.8378 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 35 and 28 that are 7.4200 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe6Sb10(IO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6Sb10(IO3)6\n_chemical_formula_sum 'Mg1 Fe6 Sb10 I6 O18'\n_cell_volume 874.7294\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Fe Fe1 1 0.7715 0.9752 0.3278 1\n Fe Fe2 1 0.2285 0.0248 0.6722 1\n Fe Fe3 1 0.0350 0.9505 0.1239 1\n Fe Fe4 1 0.9650 0.0495 0.8761 1\n Fe Fe5 1 0.6225 0.0869 0.0572 1\n Fe Fe6 1 0.3775 0.9131 0.9428 1\n Sb Sb7 1 0.8990 0.1884 0.5028 1\n Sb Sb8 1 0.1010 0.8116 0.4972 1\n Sb Sb9 1 0.2251 0.1842 0.2512 1\n Sb Sb10 1 0.7749 0.8158 0.7488 1\n Sb Sb11 1 0.5472 0.1888 0.7369 1\n Sb Sb12 1 0.4528 0.8112 0.2631 1\n Sb Sb13 1 0.2146 0.2624 0.9743 1\n Sb Sb14 1 0.7854 0.7376 0.0257 1\n Sb Sb15 1 0.7902 0.3144 0.2024 1\n Sb Sb16 1 0.2098 0.6856 0.7976 1\n I I17 1 0.7230 0.3436 0.9332 1\n I I18 1 0.2770 0.6564 0.0668 1\n I I19 1 0.9011 0.6758 0.2965 1\n I I20 1 0.0989 0.3242 0.7035 1\n I I21 1 0.4755 0.3194 0.4147 1\n I I22 1 0.5245 0.6806 0.5853 1\n O O23 1 0.1429 0.0683 0.9839 1\n O O24 1 0.8571 0.9317 0.0161 1\n O O25 1 0.8494 0.9745 0.4785 1\n O O26 1 0.1506 0.0255 0.5215 1\n O O27 1 0.7893 0.1032 0.1845 1\n O O28 1 0.2107 0.8968 0.8155 1\n O O29 1 0.4445 0.1272 0.8912 1\n O O30 1 0.5555 0.8728 0.1088 1\n O O31 1 0.7869 0.0301 0.7715 1\n O O32 1 0.2131 0.9699 0.2285 1\n O O33 1 0.4861 0.0350 0.6599 1\n O O34 1 0.5139 0.9650 0.3401 1\n O O35 1 0.0399 0.2851 0.1360 1\n O O36 1 0.9601 0.7149 0.8640 1\n O O37 1 0.0619 0.7773 0.6632 1\n O O38 1 0.9381 0.2227 0.3368 1\n O O39 1 0.6241 0.8044 0.8978 1\n O O40 1 0.3759 0.1956 0.1022 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe6Sb10I6O18Ba\n_chemical_formula_sum \"Mg1 Fe6 Sb10 I6 O18 Ba1\"\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.7715 0.9752 0.3278 1.0000\n Fe Fe2 1.0000 0.2285 0.0248 0.6722 1.0000\n Fe Fe3 1.0000 0.0350 0.9505 0.1239 1.0000\n Fe Fe4 1.0000 0.9650 0.0495 0.8761 1.0000\n Fe Fe5 1.0000 0.6225 0.0869 0.0572 1.0000\n Fe Fe6 1.0000 0.3775 0.9131 0.9428 1.0000\n Sb Sb1 1.0000 0.8990 0.1884 0.5028 1.0000\n Sb Sb2 1.0000 0.1010 0.8116 0.4972 1.0000\n Sb Sb3 1.0000 0.2251 0.1842 0.2512 1.0000\n Sb Sb4 1.0000 0.7749 0.8158 0.7488 1.0000\n Sb Sb5 1.0000 0.5472 0.1888 0.7369 1.0000\n Sb Sb6 1.0000 0.4528 0.8112 0.2631 1.0000\n Sb Sb7 1.0000 0.2146 0.2624 0.9743 1.0000\n Sb Sb8 1.0000 0.7854 0.7376 0.0257 1.0000\n Sb Sb9 1.0000 0.7902 0.3144 0.2024 1.0000\n Sb Sb10 1.0000 0.2098 0.6856 0.7976 1.0000\n I I1 1.0000 0.7230 0.3436 0.9332 1.0000\n I I2 1.0000 0.2770 0.6564 0.0668 1.0000\n I I3 1.0000 0.9011 0.6758 0.2965 1.0000\n I I4 1.0000 0.0989 0.3242 0.7035 1.0000\n I I5 1.0000 0.4755 0.3194 0.4147 1.0000\n I I6 1.0000 0.5245 0.6806 0.5853 1.0000\n O O1 1.0000 0.1429 0.0683 0.9839 1.0000\n O O2 1.0000 0.8571 0.9317 0.0161 1.0000\n O O3 1.0000 0.8494 0.9745 0.4785 1.0000\n O O4 1.0000 0.1506 0.0255 0.5215 1.0000\n O O5 1.0000 0.7893 0.1032 0.1845 1.0000\n O O6 1.0000 0.2107 0.8968 0.8155 1.0000\n O O7 1.0000 0.4445 0.1272 0.8912 1.0000\n O O8 1.0000 0.5555 0.8728 0.1088 1.0000\n O O9 1.0000 0.7869 0.0301 0.7715 1.0000\n O O10 1.0000 0.2131 0.9699 0.2285 1.0000\n O O11 1.0000 0.4861 0.0350 0.6599 1.0000\n O O12 1.0000 0.5139 0.9650 0.3401 1.0000\n O O13 1.0000 0.0399 0.2851 0.1360 1.0000\n O O14 1.0000 0.9601 0.7149 0.8640 1.0000\n O O15 1.0000 0.0619 0.7773 0.6632 1.0000\n O O16 1.0000 0.9381 0.2227 0.3368 1.0000\n O O17 1.0000 0.6241 0.8044 0.8978 1.0000\n O O18 1.0000 0.3759 0.1956 0.1022 1.0000\n Ba Ba1 1.0000 0.1523 0.6876 0.5831 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 0 and 12 that are 1.9100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_CaCd4(TcO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCd4(TcO3)4\n_chemical_formula_sum 'Ca1 Cd4 Tc4 O12'\n_cell_volume 269.6583\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0880 0.9205 0.1545 1\n Cd Cd1 1 0.4412 0.5404 0.3231 1\n Cd Cd2 1 0.7950 0.2242 0.3130 1\n Cd Cd3 1 0.4895 0.4697 0.7549 1\n Cd Cd4 1 0.0260 0.0186 0.7466 1\n Tc Tc5 1 0.0463 0.4466 0.9666 1\n Tc Tc6 1 0.4572 0.0303 0.5363 1\n Tc Tc7 1 0.9525 0.5651 0.5359 1\n Tc Tc8 1 0.5642 0.9178 0.9706 1\n O O9 1 0.7919 0.6592 0.9839 1\n O O10 1 0.7167 0.2848 0.6206 1\n O O11 1 0.1981 0.2813 0.5514 1\n O O12 1 0.2976 0.6910 0.0197 1\n O O13 1 0.3145 0.2048 0.9287 1\n O O14 1 0.1904 0.8055 0.4156 1\n O O15 1 0.7108 0.8119 0.5200 1\n O O16 1 0.8288 0.1606 0.9407 1\n O O17 1 0.6276 0.9182 0.1882 1\n O O18 1 0.1104 0.3280 0.1900 1\n O O19 1 0.4601 0.8823 0.7482 1\n O O20 1 0.0479 0.6011 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural CaCd4Tc4O12Mg\n_chemical_formula_sum \"Ca1 Cd4 Tc4 O12 Mg1\"\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0880 0.9205 0.1545 1.0000\n Cd Cd1 1.0000 0.4412 0.5404 0.3231 1.0000\n Cd Cd2 1.0000 0.7950 0.2242 0.3130 1.0000\n Cd Cd3 1.0000 0.4895 0.4697 0.7549 1.0000\n Cd Cd4 1.0000 0.0260 0.0186 0.7466 1.0000\n Tc Tc1 1.0000 0.0463 0.4466 0.9666 1.0000\n Tc Tc2 1.0000 0.4572 0.0303 0.5363 1.0000\n Tc Tc3 1.0000 0.9525 0.5651 0.5359 1.0000\n Tc Tc4 1.0000 0.5642 0.9178 0.9706 1.0000\n O O1 1.0000 0.7919 0.6592 0.9839 1.0000\n O O2 1.0000 0.7167 0.2848 0.6206 1.0000\n O O3 1.0000 0.1981 0.2813 0.5514 1.0000\n O O4 1.0000 0.2976 0.6910 0.0197 1.0000\n O O5 1.0000 0.3145 0.2048 0.9287 1.0000\n O O6 1.0000 0.1904 0.8055 0.4156 1.0000\n O O7 1.0000 0.7108 0.8119 0.5200 1.0000\n O O8 1.0000 0.8288 0.1606 0.9407 1.0000\n O O9 1.0000 0.6276 0.9182 0.1882 1.0000\n O O10 1.0000 0.1104 0.3280 0.1900 1.0000\n O O11 1.0000 0.4601 0.8823 0.7482 1.0000\n O O12 1.0000 0.0479 0.6011 0.7500 1.0000\n Mg Mg1 1.0000 0.2589 0.7334 0.0446 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 10 and 12 that are 0.8300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMn2(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2(P2O7)2\n_chemical_formula_sum 'Ca1 Mn2 P4 O14'\n_cell_volume 315.4617\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2751 0.5900 0.5439 1\n Mn Mn1 1 0.8659 0.5116 0.1815 1\n Mn Mn2 1 0.1415 0.4674 0.8258 1\n P P3 1 0.1168 0.0779 0.3261 1\n P P4 1 0.7173 0.6370 0.8762 1\n P P5 1 0.3151 0.3688 0.1356 1\n P P6 1 0.8882 0.9128 0.6712 1\n O O7 1 0.0566 0.7841 0.3480 1\n O O8 1 0.8876 0.1810 0.2651 1\n O O9 1 0.4516 0.5581 0.7886 1\n O O10 1 0.1578 0.5487 0.1428 1\n O O11 1 0.2842 0.3011 0.9905 1\n O O12 1 0.6531 0.8187 0.5652 1\n O O13 1 0.8379 0.8967 0.8161 1\n O O14 1 0.2363 0.1022 0.2057 1\n O O15 1 0.2895 0.2310 0.4473 1\n O O16 1 0.7432 0.7028 0.0183 1\n O O17 1 0.8462 0.4293 0.8629 1\n O O18 1 0.5742 0.4884 0.2157 1\n O O19 1 0.0645 0.7303 0.6886 1\n O O20 1 0.0224 0.1934 0.6679 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn2P4O14Ba\n_chemical_formula_sum \"Ca1 Mn2 P4 O14 Ba1\"\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2751 0.5900 0.5439 1.0000\n Mn Mn1 1.0000 0.8659 0.5116 0.1815 1.0000\n Mn Mn2 1.0000 0.1415 0.4674 0.8258 1.0000\n P P1 1.0000 0.1168 0.0779 0.3261 1.0000\n P P2 1.0000 0.7173 0.6370 0.8762 1.0000\n P P3 1.0000 0.3151 0.3688 0.1356 1.0000\n P P4 1.0000 0.8882 0.9128 0.6712 1.0000\n O O1 1.0000 0.0566 0.7841 0.3480 1.0000\n O O2 1.0000 0.8876 0.1810 0.2651 1.0000\n O O3 1.0000 0.4516 0.5581 0.7886 1.0000\n O O4 1.0000 0.1578 0.5487 0.1428 1.0000\n O O5 1.0000 0.2842 0.3011 0.9905 1.0000\n O O6 1.0000 0.6531 0.8187 0.5652 1.0000\n O O7 1.0000 0.8379 0.8967 0.8161 1.0000\n O O8 1.0000 0.2363 0.1022 0.2057 1.0000\n O O9 1.0000 0.2895 0.2310 0.4473 1.0000\n O O10 1.0000 0.7432 0.7028 0.0183 1.0000\n O O11 1.0000 0.8462 0.4293 0.8629 1.0000\n O O12 1.0000 0.5742 0.4884 0.2157 1.0000\n O O13 1.0000 0.0645 0.7303 0.6886 1.0000\n O O14 1.0000 0.0224 0.1934 0.6679 1.0000\n Ba Ba1 1.0000 0.2466 0.5971 0.2185 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 1 and 21 that are 1.2500 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn8(SO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn8(SO3)8\n_chemical_formula_sum 'Mg1 Mn8 S8 O24'\n_cell_volume 621.3388\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4021 0.2771 0.8693 1\n Mn Mn1 1 0.3247 0.6150 0.9136 1\n Mn Mn2 1 0.6625 0.8982 0.4126 1\n Mn Mn3 1 0.6111 0.4110 0.1088 1\n Mn Mn4 1 0.3833 0.1037 0.5820 1\n Mn Mn5 1 0.0986 0.1836 0.2533 1\n Mn Mn6 1 0.9520 0.2289 0.7434 1\n Mn Mn7 1 0.8768 0.8058 0.7320 1\n Mn Mn8 1 0.1049 0.6919 0.2509 1\n S S9 1 0.5632 0.4850 0.6888 1\n S S10 1 0.4957 0.0251 0.1797 1\n S S11 1 0.5267 0.5251 0.3274 1\n S S12 1 0.4733 0.9625 0.7960 1\n S S13 1 0.0957 0.7632 0.5034 1\n S S14 1 0.8988 0.7491 0.0085 1\n S S15 1 0.9389 0.2491 0.4807 1\n S S16 1 0.9858 0.2582 0.0081 1\n O O17 1 0.7183 0.0269 0.2631 1\n O O18 1 0.4454 0.4844 0.7965 1\n O O19 1 0.2363 0.9442 0.7215 1\n O O20 1 0.7332 0.5405 0.2454 1\n O O21 1 0.2343 0.3821 0.9882 1\n O O22 1 0.6889 0.1335 0.4820 1\n O O23 1 0.6564 0.6231 0.0144 1\n O O24 1 0.3370 0.8882 0.5044 1\n O O25 1 0.7531 0.3153 0.9540 1\n O O26 1 0.1047 0.1743 0.4139 1\n O O27 1 0.0894 0.6887 0.0855 1\n O O28 1 0.9016 0.8361 0.5580 1\n O O29 1 0.6819 0.0176 0.7170 1\n O O30 1 0.2888 0.4488 0.2660 1\n O O31 1 0.2615 0.9468 0.2349 1\n O O32 1 0.8293 0.5738 0.7056 1\n O O33 1 0.0116 0.7296 0.9031 1\n O O34 1 0.9789 0.7708 0.3910 1\n O O35 1 0.9397 0.2936 0.1219 1\n O O36 1 0.0778 0.2270 0.5889 1\n O O37 1 0.5269 0.8003 0.8206 1\n O O38 1 0.4656 0.6884 0.3340 1\n O O39 1 0.4383 0.1916 0.1732 1\n O O40 1 0.6055 0.3167 0.6858 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn8S8O24Ta\n_chemical_formula_sum \"Mg1 Mn8 S8 O24 Ta1\"\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4021 0.2771 0.8693 1.0000\n Mn Mn1 1.0000 0.3247 0.6150 0.9136 1.0000\n Mn Mn2 1.0000 0.6625 0.8982 0.4126 1.0000\n Mn Mn3 1.0000 0.6111 0.4110 0.1088 1.0000\n Mn Mn4 1.0000 0.3833 0.1037 0.5820 1.0000\n Mn Mn5 1.0000 0.0986 0.1836 0.2533 1.0000\n Mn Mn6 1.0000 0.9520 0.2289 0.7434 1.0000\n Mn Mn7 1.0000 0.8768 0.8058 0.7320 1.0000\n Mn Mn8 1.0000 0.1049 0.6919 0.2509 1.0000\n S S1 1.0000 0.5632 0.4850 0.6888 1.0000\n S S2 1.0000 0.4957 0.0251 0.1797 1.0000\n S S3 1.0000 0.5267 0.5251 0.3274 1.0000\n S S4 1.0000 0.4733 0.9625 0.7960 1.0000\n S S5 1.0000 0.0957 0.7632 0.5034 1.0000\n S S6 1.0000 0.8988 0.7491 0.0085 1.0000\n S S7 1.0000 0.9389 0.2491 0.4807 1.0000\n S S8 1.0000 0.9858 0.2582 0.0081 1.0000\n O O1 1.0000 0.7183 0.0269 0.2631 1.0000\n O O2 1.0000 0.4454 0.4844 0.7965 1.0000\n O O3 1.0000 0.2363 0.9442 0.7215 1.0000\n O O4 1.0000 0.7332 0.5405 0.2454 1.0000\n O O5 1.0000 0.2343 0.3821 0.9882 1.0000\n O O6 1.0000 0.6889 0.1335 0.4820 1.0000\n O O7 1.0000 0.6564 0.6231 0.0144 1.0000\n O O8 1.0000 0.3370 0.8882 0.5044 1.0000\n O O9 1.0000 0.7531 0.3153 0.9540 1.0000\n O O10 1.0000 0.1047 0.1743 0.4139 1.0000\n O O11 1.0000 0.0894 0.6887 0.0855 1.0000\n O O12 1.0000 0.9016 0.8361 0.5580 1.0000\n O O13 1.0000 0.6819 0.0176 0.7170 1.0000\n O O14 1.0000 0.2888 0.4488 0.2660 1.0000\n O O15 1.0000 0.2615 0.9468 0.2349 1.0000\n O O16 1.0000 0.8293 0.5738 0.7056 1.0000\n O O17 1.0000 0.0116 0.7296 0.9031 1.0000\n O O18 1.0000 0.9789 0.7708 0.3910 1.0000\n O O19 1.0000 0.9397 0.2936 0.1219 1.0000\n O O20 1.0000 0.0778 0.2270 0.5889 1.0000\n O O21 1.0000 0.5269 0.8003 0.8206 1.0000\n O O22 1.0000 0.4656 0.6884 0.3340 1.0000\n O O23 1.0000 0.4383 0.1916 0.1732 1.0000\n O O24 1.0000 0.6055 0.3167 0.6858 1.0000\n Ta Ta1 1.0000 0.2744 0.4854 0.9551 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 5 and 10 that are 5.5800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 275.8708\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0036 0.4969 0.2488 1\n Fe Fe1 1 0.0027 0.9956 0.0059 1\n Fe Fe2 1 0.9977 0.9959 0.2528 1\n Fe Fe3 1 0.0335 0.0206 0.5047 1\n Fe Fe4 1 0.0005 0.9882 0.7478 1\n Fe Fe5 1 0.5013 0.4969 0.1207 1\n Fe Fe6 1 0.4966 0.4864 0.6351 1\n Fe Fe7 1 0.4665 0.5240 0.8768 1\n Fe Fe8 1 0.5022 0.4908 0.3779 1\n O O9 1 0.1581 0.7780 0.1360 1\n O O10 1 0.1989 0.8011 0.6255 1\n O O11 1 0.1696 0.8131 0.8786 1\n O O12 1 0.1646 0.7781 0.3681 1\n O O13 1 0.3110 0.3073 0.0020 1\n O O14 1 0.3399 0.2860 0.2460 1\n O O15 1 0.3362 0.3044 0.5035 1\n O O16 1 0.2993 0.3075 0.7602 1\n O O17 1 0.6717 0.6974 0.0020 1\n O O18 1 0.6653 0.7059 0.2483 1\n O O19 1 0.6797 0.6893 0.7569 1\n O O20 1 0.8399 0.2156 0.1349 1\n O O21 1 0.8500 0.2239 0.3686 1\n O O22 1 0.8165 0.1919 0.6282 1\n F F23 1 0.6960 0.7097 0.5009 1\n F F24 1 0.7987 0.1956 0.8810 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe8O14F2Nh\n_chemical_formula_sum \"Mg1 Fe8 O14 F2 Nh1\"\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0036 0.4969 0.2488 1.0000\n Fe Fe1 1.0000 0.0027 0.9956 0.0059 1.0000\n Fe Fe2 1.0000 0.9977 0.9959 0.2528 1.0000\n Fe Fe3 1.0000 0.0335 0.0206 0.5047 1.0000\n Fe Fe4 1.0000 0.0005 0.9882 0.7478 1.0000\n Fe Fe5 1.0000 0.5013 0.4969 0.1207 1.0000\n Fe Fe6 1.0000 0.4966 0.4864 0.6351 1.0000\n Fe Fe7 1.0000 0.4665 0.5240 0.8768 1.0000\n Fe Fe8 1.0000 0.5022 0.4908 0.3779 1.0000\n O O1 1.0000 0.1581 0.7780 0.1360 1.0000\n O O2 1.0000 0.1989 0.8011 0.6255 1.0000\n O O3 1.0000 0.1696 0.8131 0.8786 1.0000\n O O4 1.0000 0.1646 0.7781 0.3681 1.0000\n O O5 1.0000 0.3110 0.3073 0.0020 1.0000\n O O6 1.0000 0.3399 0.2860 0.2460 1.0000\n O O7 1.0000 0.3362 0.3044 0.5035 1.0000\n O O8 1.0000 0.2993 0.3075 0.7602 1.0000\n O O9 1.0000 0.6717 0.6974 0.0020 1.0000\n O O10 1.0000 0.6653 0.7059 0.2483 1.0000\n O O11 1.0000 0.6797 0.6893 0.7569 1.0000\n O O12 1.0000 0.8399 0.2156 0.1349 1.0000\n O O13 1.0000 0.8500 0.2239 0.3686 1.0000\n O O14 1.0000 0.8165 0.1919 0.6282 1.0000\n F F1 1.0000 0.6960 0.7097 0.5009 1.0000\n F F2 1.0000 0.7987 0.1956 0.8810 1.0000\n Nh Nh1 1.0000 0.2346 0.7652 0.5659 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 12 and 17 that are 2.7000 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe3Co2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe3Co2Sb(PO4)6\n_chemical_formula_sum 'Mg1 Fe3 Co2 Sb1 P6 O24'\n_cell_volume 477.8754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2305 0.2572 0.2556 1\n Fe Fe1 1 0.0592 0.6472 0.6471 1\n Fe Fe2 1 0.4493 0.8488 0.8503 1\n Fe Fe3 1 0.8774 0.3740 0.3749 1\n Co Co4 1 0.0434 0.9909 0.9835 1\n Co Co5 1 0.4790 0.5076 0.5094 1\n Sb Sb6 1 0.6200 0.1263 0.1263 1\n P P7 1 0.2457 0.2530 0.5535 1\n P P8 1 0.2445 0.9477 0.2530 1\n P P9 1 0.2442 0.5557 0.9480 1\n P P10 1 0.7518 0.4651 0.0370 1\n P P11 1 0.7494 0.0377 0.7465 1\n P P12 1 0.7478 0.7462 0.4674 1\n O O13 1 0.0770 0.1155 0.3003 1\n O O14 1 0.0766 0.5080 0.1154 1\n O O15 1 0.0769 0.3017 0.5054 1\n O O16 1 0.2439 0.0861 0.7412 1\n O O17 1 0.4123 0.2057 0.3796 1\n O O18 1 0.2629 0.4132 0.5687 1\n O O19 1 0.2424 0.9278 0.0867 1\n O O20 1 0.2612 0.7564 0.4139 1\n O O21 1 0.5836 0.5927 0.9717 1\n O O22 1 0.2596 0.5704 0.7569 1\n O O23 1 0.8052 0.2553 0.0425 1\n O O24 1 0.5818 0.9723 0.8518 1\n O O25 1 0.4129 0.0020 0.2053 1\n O O26 1 0.2445 0.7427 0.9277 1\n O O27 1 0.7020 0.4530 0.2378 1\n O O28 1 0.4119 0.3794 0.0022 1\n O O29 1 0.6981 0.2399 0.6080 1\n O O30 1 0.8043 0.0425 0.8970 1\n O O31 1 0.6957 0.6070 0.4562 1\n O O32 1 0.5813 0.8512 0.5945 1\n O O33 1 0.8015 0.8959 0.2584 1\n O O34 1 0.9229 0.6593 0.5169 1\n O O35 1 0.9259 0.5143 0.8989 1\n O O36 1 0.9232 0.9004 0.6603 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe3Co2SbP6O24Kr\n_chemical_formula_sum \"Mg1 Fe3 Co2 Sb1 P6 O24 Kr1\"\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2305 0.2572 0.2556 1.0000\n Fe Fe1 1.0000 0.0592 0.6472 0.6471 1.0000\n Fe Fe2 1.0000 0.4493 0.8488 0.8503 1.0000\n Fe Fe3 1.0000 0.8774 0.3740 0.3749 1.0000\n Co Co1 1.0000 0.0434 0.9909 0.9835 1.0000\n Co Co2 1.0000 0.4790 0.5076 0.5094 1.0000\n Sb Sb1 1.0000 0.6200 0.1263 0.1263 1.0000\n P P1 1.0000 0.2457 0.2530 0.5535 1.0000\n P P2 1.0000 0.2445 0.9477 0.2530 1.0000\n P P3 1.0000 0.2442 0.5557 0.9480 1.0000\n P P4 1.0000 0.7518 0.4651 0.0370 1.0000\n P P5 1.0000 0.7494 0.0377 0.7465 1.0000\n P P6 1.0000 0.7478 0.7462 0.4674 1.0000\n O O1 1.0000 0.0770 0.1155 0.3003 1.0000\n O O2 1.0000 0.0766 0.5080 0.1154 1.0000\n O O3 1.0000 0.0769 0.3017 0.5054 1.0000\n O O4 1.0000 0.2439 0.0861 0.7412 1.0000\n O O5 1.0000 0.4123 0.2057 0.3796 1.0000\n O O6 1.0000 0.2629 0.4132 0.5687 1.0000\n O O7 1.0000 0.2424 0.9278 0.0867 1.0000\n O O8 1.0000 0.2612 0.7564 0.4139 1.0000\n O O9 1.0000 0.5836 0.5927 0.9717 1.0000\n O O10 1.0000 0.2596 0.5704 0.7569 1.0000\n O O11 1.0000 0.8052 0.2553 0.0425 1.0000\n O O12 1.0000 0.5818 0.9723 0.8518 1.0000\n O O13 1.0000 0.4129 0.0020 0.2053 1.0000\n O O14 1.0000 0.2445 0.7427 0.9277 1.0000\n O O15 1.0000 0.7020 0.4530 0.2378 1.0000\n O O16 1.0000 0.4119 0.3794 0.0022 1.0000\n O O17 1.0000 0.6981 0.2399 0.6080 1.0000\n O O18 1.0000 0.8043 0.0425 0.8970 1.0000\n O O19 1.0000 0.6957 0.6070 0.4562 1.0000\n O O20 1.0000 0.5813 0.8512 0.5945 1.0000\n O O21 1.0000 0.8015 0.8959 0.2584 1.0000\n O O22 1.0000 0.9229 0.6593 0.5169 1.0000\n O O23 1.0000 0.9259 0.5143 0.8989 1.0000\n O O24 1.0000 0.9232 0.9004 0.6603 1.0000\n Kr Kr1 1.0000 0.6207 0.5414 0.4342 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 2 and 4 that are 1.9600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_CsSmZnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmZnTe3\n_chemical_formula_sum 'Cs2 Sm2 Zn2 Te6'\n_cell_volume 464.6821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7471 0.4941 0.7500 1\n Cs Cs1 1 0.2529 0.5059 0.2500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n Sm Sm3 1 0.0000 0.0000 0.5000 1\n Zn Zn4 1 0.4649 0.9297 0.7500 1\n Zn Zn5 1 0.5351 0.0703 0.2500 1\n Te Te6 1 0.3802 0.7603 0.5630 1\n Te Te7 1 0.6198 0.2397 0.4370 1\n Te Te8 1 0.9394 0.8788 0.2500 1\n Te Te9 1 0.0606 0.1212 0.7500 1\n Te Te10 1 0.3802 0.7603 0.9370 1\n Te Te11 1 0.6198 0.2397 0.0630 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Sm2Zn2Te6Np\n_chemical_formula_sum \"Cs2 Sm2 Zn2 Te6 Np1\"\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7471 0.4941 0.7500 1.0000\n Cs Cs2 1.0000 0.2529 0.5059 0.2500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sm Sm2 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn1 1.0000 0.4649 0.9297 0.7500 1.0000\n Zn Zn2 1.0000 0.5351 0.0703 0.2500 1.0000\n Te Te1 1.0000 0.3802 0.7603 0.5630 1.0000\n Te Te2 1.0000 0.6198 0.2397 0.4370 1.0000\n Te Te3 1.0000 0.9394 0.8788 0.2500 1.0000\n Te Te4 1.0000 0.0606 0.1212 0.7500 1.0000\n Te Te5 1.0000 0.3802 0.7603 0.9370 1.0000\n Te Te6 1.0000 0.6198 0.2397 0.0630 1.0000\n Np Np1 1.0000 0.0756 0.1512 0.1220 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 4 and 7 that are 4.0900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_CaV4(NiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4(NiO6)2\n_chemical_formula_sum 'Ca1 V4 Ni2 O12'\n_cell_volume 282.5056\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5479 0.5480 0.2509 1\n V V1 1 0.1844 0.6490 0.6591 1\n V V2 1 0.3733 0.8852 0.1243 1\n V V3 1 0.6490 0.1836 0.8412 1\n V V4 1 0.8849 0.3734 0.3754 1\n Ni Ni5 1 0.0753 0.0754 0.7499 1\n Ni Ni6 1 0.9153 0.9154 0.2500 1\n O O7 1 0.0419 0.8231 0.6186 1\n O O8 1 0.0680 0.4152 0.6872 1\n O O9 1 0.1635 0.9841 0.1107 1\n O O10 1 0.3222 0.6796 0.4254 1\n O O11 1 0.4150 0.0680 0.8125 1\n O O12 1 0.3323 0.6698 0.9448 1\n O O13 1 0.6797 0.3224 0.0740 1\n O O14 1 0.6156 0.8861 0.2438 1\n O O15 1 0.6698 0.3309 0.5551 1\n O O16 1 0.8230 0.0409 0.8815 1\n O O17 1 0.8845 0.6159 0.2568 1\n O O18 1 0.9845 0.1639 0.3888 1\n", + "output": "data_image0\n_chemical_formula_structural CaV4Ni2O12Og\n_chemical_formula_sum \"Ca1 V4 Ni2 O12 Og1\"\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5479 0.5480 0.2509 1.0000\n V V1 1.0000 0.1844 0.6490 0.6591 1.0000\n V V2 1.0000 0.3733 0.8852 0.1243 1.0000\n V V3 1.0000 0.6490 0.1836 0.8412 1.0000\n V V4 1.0000 0.8849 0.3734 0.3754 1.0000\n Ni Ni1 1.0000 0.0753 0.0754 0.7499 1.0000\n Ni Ni2 1.0000 0.9153 0.9154 0.2500 1.0000\n O O1 1.0000 0.0419 0.8231 0.6186 1.0000\n O O2 1.0000 0.0680 0.4152 0.6872 1.0000\n O O3 1.0000 0.1635 0.9841 0.1107 1.0000\n O O4 1.0000 0.3222 0.6796 0.4254 1.0000\n O O5 1.0000 0.4150 0.0680 0.8125 1.0000\n O O6 1.0000 0.3323 0.6698 0.9448 1.0000\n O O7 1.0000 0.6797 0.3224 0.0740 1.0000\n O O8 1.0000 0.6156 0.8861 0.2438 1.0000\n O O9 1.0000 0.6698 0.3309 0.5551 1.0000\n O O10 1.0000 0.8230 0.0409 0.8815 1.0000\n O O11 1.0000 0.8845 0.6159 0.2568 1.0000\n O O12 1.0000 0.9845 0.1639 0.3888 1.0000\n Og Og1 1.0000 0.4451 0.6080 0.5023 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 10 and 14 that are 2.3700 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 266.2505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8149 0.1069 0.6175 1\n Fe Fe1 1 0.6792 0.3799 0.3895 1\n Fe Fe2 1 0.5026 0.9823 0.9725 1\n Fe Fe3 1 0.2414 0.2477 0.5221 1\n Fe Fe4 1 0.7491 0.7514 0.4696 1\n Fe Fe5 1 0.4974 0.4949 0.9486 1\n Fe Fe6 1 0.9898 0.9855 0.0593 1\n Fe Fe7 1 0.2516 0.7432 0.5119 1\n Fe Fe8 1 0.0312 0.4809 0.0506 1\n O O9 1 0.9494 0.1865 0.3908 1\n O O10 1 0.9835 0.2276 0.9407 1\n O O11 1 0.5372 0.2473 0.0774 1\n O O12 1 0.3238 0.0076 0.6561 1\n O O13 1 0.5544 0.3104 0.6200 1\n O O14 1 0.7789 0.5272 0.1721 1\n O O15 1 0.7307 0.9426 0.8091 1\n O O16 1 0.2255 0.4327 0.8455 1\n O O17 1 0.4937 0.6335 0.3520 1\n O O18 1 0.6725 0.9349 0.2795 1\n O O19 1 0.1877 0.4782 0.3845 1\n O O20 1 0.4260 0.7272 0.8363 1\n O O21 1 0.0766 0.7552 0.1817 1\n O O22 1 0.0162 0.8456 0.6576 1\n F F23 1 0.8326 0.5515 0.6953 1\n F F24 1 0.2781 0.0472 0.1909 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe8O14F2Bi\n_chemical_formula_sum \"Mg1 Fe8 O14 F2 Bi1\"\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8149 0.1069 0.6175 1.0000\n Fe Fe1 1.0000 0.6792 0.3799 0.3895 1.0000\n Fe Fe2 1.0000 0.5026 0.9823 0.9725 1.0000\n Fe Fe3 1.0000 0.2414 0.2477 0.5221 1.0000\n Fe Fe4 1.0000 0.7491 0.7514 0.4696 1.0000\n Fe Fe5 1.0000 0.4974 0.4949 0.9486 1.0000\n Fe Fe6 1.0000 0.9898 0.9855 0.0593 1.0000\n Fe Fe7 1.0000 0.2516 0.7432 0.5119 1.0000\n Fe Fe8 1.0000 0.0312 0.4809 0.0506 1.0000\n O O1 1.0000 0.9494 0.1865 0.3908 1.0000\n O O2 1.0000 0.9835 0.2276 0.9407 1.0000\n O O3 1.0000 0.5372 0.2473 0.0774 1.0000\n O O4 1.0000 0.3238 0.0076 0.6561 1.0000\n O O5 1.0000 0.5544 0.3104 0.6200 1.0000\n O O6 1.0000 0.7789 0.5272 0.1721 1.0000\n O O7 1.0000 0.7307 0.9426 0.8091 1.0000\n O O8 1.0000 0.2255 0.4327 0.8455 1.0000\n O O9 1.0000 0.4937 0.6335 0.3520 1.0000\n O O10 1.0000 0.6725 0.9349 0.2795 1.0000\n O O11 1.0000 0.1877 0.4782 0.3845 1.0000\n O O12 1.0000 0.4260 0.7272 0.8363 1.0000\n O O13 1.0000 0.0766 0.7552 0.1817 1.0000\n O O14 1.0000 0.0162 0.8456 0.6576 1.0000\n F F1 1.0000 0.8326 0.5515 0.6953 1.0000\n F F2 1.0000 0.2781 0.0472 0.1909 1.0000\n Bi Bi1 1.0000 0.8912 0.3627 0.5940 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 12 and 14 that are 3.1400 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe10(O4F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe10(O4F)4\n_chemical_formula_sum 'Mg1 Fe10 O16 F4'\n_cell_volume 343.4019\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9883 0.2975 0.1023 1\n Fe Fe1 1 0.5142 0.9879 0.4908 1\n Fe Fe2 1 0.4688 0.4147 0.2865 1\n Fe Fe3 1 0.4848 0.1975 0.8891 1\n Fe Fe4 1 0.5052 0.6103 0.6823 1\n Fe Fe5 1 0.5281 0.8005 0.0846 1\n Fe Fe6 1 0.9468 0.4055 0.7427 1\n Fe Fe7 1 0.0049 0.8033 0.6039 1\n Fe Fe8 1 0.0359 0.1806 0.4523 1\n Fe Fe9 1 0.9717 0.5938 0.2056 1\n Fe Fe10 1 0.0330 0.9955 0.0157 1\n O O11 1 0.8331 0.2538 0.7537 1\n O O12 1 0.8361 0.8639 0.9243 1\n O O13 1 0.8144 0.6674 0.5153 1\n O O14 1 0.8395 0.0474 0.3298 1\n O O15 1 0.8229 0.4471 0.1064 1\n O O16 1 0.6561 0.4688 0.6058 1\n O O17 1 0.6745 0.6587 0.0076 1\n O O18 1 0.6868 0.8517 0.4123 1\n O O19 1 0.3281 0.3392 0.9654 1\n O O20 1 0.3267 0.7435 0.7784 1\n O O21 1 0.3502 0.1275 0.5736 1\n O O22 1 0.3380 0.9317 0.1726 1\n O O23 1 0.2963 0.5520 0.3819 1\n O O24 1 0.1653 0.1435 0.0863 1\n O O25 1 0.1965 0.9414 0.6878 1\n O O26 1 0.1460 0.3335 0.4446 1\n F F27 1 0.6916 0.0556 0.8360 1\n F F28 1 0.6534 0.2531 0.2389 1\n F F29 1 0.1659 0.5430 0.8688 1\n F F30 1 0.1828 0.7401 0.2665 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe10O16F4Pt\n_chemical_formula_sum \"Mg1 Fe10 O16 F4 Pt1\"\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9883 0.2975 0.1023 1.0000\n Fe Fe1 1.0000 0.5142 0.9879 0.4908 1.0000\n Fe Fe2 1.0000 0.4688 0.4147 0.2865 1.0000\n Fe Fe3 1.0000 0.4848 0.1975 0.8891 1.0000\n Fe Fe4 1.0000 0.5052 0.6103 0.6823 1.0000\n Fe Fe5 1.0000 0.5281 0.8005 0.0846 1.0000\n Fe Fe6 1.0000 0.9468 0.4055 0.7427 1.0000\n Fe Fe7 1.0000 0.0049 0.8033 0.6039 1.0000\n Fe Fe8 1.0000 0.0359 0.1806 0.4523 1.0000\n Fe Fe9 1.0000 0.9717 0.5938 0.2056 1.0000\n Fe Fe10 1.0000 0.0330 0.9955 0.0157 1.0000\n O O1 1.0000 0.8331 0.2538 0.7537 1.0000\n O O2 1.0000 0.8361 0.8639 0.9243 1.0000\n O O3 1.0000 0.8144 0.6674 0.5153 1.0000\n O O4 1.0000 0.8395 0.0474 0.3298 1.0000\n O O5 1.0000 0.8229 0.4471 0.1064 1.0000\n O O6 1.0000 0.6561 0.4688 0.6058 1.0000\n O O7 1.0000 0.6745 0.6587 0.0076 1.0000\n O O8 1.0000 0.6868 0.8517 0.4123 1.0000\n O O9 1.0000 0.3281 0.3392 0.9654 1.0000\n O O10 1.0000 0.3267 0.7435 0.7784 1.0000\n O O11 1.0000 0.3502 0.1275 0.5736 1.0000\n O O12 1.0000 0.3380 0.9317 0.1726 1.0000\n O O13 1.0000 0.2963 0.5520 0.3819 1.0000\n O O14 1.0000 0.1653 0.1435 0.0863 1.0000\n O O15 1.0000 0.1965 0.9414 0.6878 1.0000\n O O16 1.0000 0.1460 0.3335 0.4446 1.0000\n F F1 1.0000 0.6916 0.0556 0.8360 1.0000\n F F2 1.0000 0.6534 0.2531 0.2389 1.0000\n F F3 1.0000 0.1659 0.5430 0.8688 1.0000\n F F4 1.0000 0.1828 0.7401 0.2665 1.0000\n Pt Pt1 1.0000 0.8372 0.6137 0.7421 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 33 and 14 that are 1.3200 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV12(BO5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV12(BO5)4\n_chemical_formula_sum 'Mg1 V12 B4 O20'\n_cell_volume 400.6859\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.4966 0.8616 1\n V V1 1 0.5000 0.0060 0.2254 1\n V V2 1 0.5000 0.9952 0.7744 1\n V V3 1 0.5000 0.4928 0.6959 1\n V V4 1 0.5000 0.5074 0.2814 1\n V V5 1 0.5000 0.0011 0.4984 1\n V V6 1 0.5000 0.4878 0.0311 1\n V V7 1 0.0000 0.2462 0.3888 1\n V V8 1 0.0000 0.7597 0.6036 1\n V V9 1 1.0000 0.2322 0.8908 1\n V V10 1 1.0000 0.7515 0.1173 1\n V V11 1 1.0000 0.9929 0.0052 1\n V V12 1 0.0000 0.5024 0.4909 1\n B B13 1 1.0000 0.2717 0.1461 1\n B B14 1 0.0000 0.7350 0.8589 1\n B B15 1 0.0000 0.2203 0.6383 1\n B B16 1 1.0000 0.7792 0.3586 1\n O O17 1 1.0000 0.3431 0.0493 1\n O O18 1 0.0000 0.6577 0.9524 1\n O O19 1 0.0000 0.1533 0.5440 1\n O O20 1 0.0000 0.8499 0.4528 1\n O O21 1 1.0000 0.1296 0.1448 1\n O O22 1 0.0000 0.8736 0.8573 1\n O O23 1 0.0000 0.3678 0.6392 1\n O O24 1 1.0000 0.6343 0.3557 1\n O O25 1 0.5000 0.1196 0.3626 1\n O O26 1 0.5000 0.8857 0.6363 1\n O O27 1 0.5000 0.3887 0.8584 1\n O O28 1 0.5000 0.6208 0.1459 1\n O O29 1 1.0000 0.3495 0.2363 1\n O O30 1 0.0000 0.6516 0.7658 1\n O O31 1 0.0000 0.1498 0.7318 1\n O O32 1 1.0000 0.8532 0.2665 1\n O O33 1 0.5000 0.3928 0.4205 1\n O O34 1 0.5000 0.6092 0.5677 1\n O O35 1 0.5000 0.0982 0.9240 1\n O O36 1 0.5000 0.8937 0.0814 1\n", + "output": "data_image0\n_chemical_formula_structural MgV12B4O20Ti\n_chemical_formula_sum \"Mg1 V12 B4 O20 Ti1\"\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.4966 0.8616 1.0000\n V V1 1.0000 0.5000 0.0060 0.2254 1.0000\n V V2 1.0000 0.5000 0.9952 0.7744 1.0000\n V V3 1.0000 0.5000 0.4928 0.6959 1.0000\n V V4 1.0000 0.5000 0.5074 0.2814 1.0000\n V V5 1.0000 0.5000 0.0011 0.4984 1.0000\n V V6 1.0000 0.5000 0.4878 0.0311 1.0000\n V V7 1.0000 9e-08 0.2462 0.3888 1.0000\n V V8 1.0000 0.0000 0.7597 0.6036 1.0000\n V V9 1.0000 1.0000 0.2322 0.8908 1.0000\n V V10 1.0000 1.0000 0.7515 0.1173 1.0000\n V V11 1.0000 1.0000 0.9929 0.0052 1.0000\n V V12 1.0000 0.0000 0.5024 0.4909 1.0000\n B B1 1.0000 1.0000 0.2717 0.1461 1.0000\n B B2 1.0000 0.0000 0.7350 0.8589 1.0000\n B B3 1.0000 0.0000 0.2203 0.6383 1.0000\n B B4 1.0000 1.0000 0.7792 0.3586 1.0000\n O O1 1.0000 1.0000 0.3431 0.0493 1.0000\n O O2 1.0000 3e-08 0.6577 0.9524 1.0000\n O O3 1.0000 0.0000 0.1533 0.5440 1.0000\n O O4 1.0000 0.0000 0.8499 0.4528 1.0000\n O O5 1.0000 1.0000 0.1296 0.1448 1.0000\n O O6 1.0000 0.0000 0.8736 0.8573 1.0000\n O O7 1.0000 0.0000 0.3678 0.6392 1.0000\n O O8 1.0000 1.0000 0.6343 0.3557 1.0000\n O O9 1.0000 0.5000 0.1196 0.3626 1.0000\n O O10 1.0000 0.5000 0.8857 0.6363 1.0000\n O O11 1.0000 0.5000 0.3887 0.8584 1.0000\n O O12 1.0000 0.5000 0.6208 0.1459 1.0000\n O O13 1.0000 1.0000 0.3495 0.2363 1.0000\n O O14 1.0000 0.0000 0.6516 0.7658 1.0000\n O O15 1.0000 0.0000 0.1498 0.7318 1.0000\n O O16 1.0000 1.0000 0.8532 0.2665 1.0000\n O O17 1.0000 0.5000 0.3928 0.4205 1.0000\n O O18 1.0000 0.5000 0.6092 0.5677 1.0000\n O O19 1.0000 0.5000 0.0982 0.9240 1.0000\n O O20 1.0000 0.5000 0.8937 0.0814 1.0000\n Ti Ti1 1.0000 0.4019 0.4599 0.5065 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 0 and 19 that are 2.1900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_MgAs4(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4(PO4)4\n_chemical_formula_sum 'Mg1 As4 P4 O16'\n_cell_volume 381.9081\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.8908 0.0613 1\n As As1 1 0.2500 0.6569 0.6874 1\n As As2 1 0.7500 0.3245 0.2608 1\n As As3 1 0.7500 0.1784 0.7803 1\n As As4 1 0.2500 0.6747 0.2569 1\n P P5 1 0.2500 0.3049 0.6115 1\n P P6 1 0.7500 0.6833 0.4148 1\n P P7 1 0.7500 0.8363 0.8628 1\n P P8 1 0.2500 0.2019 0.0994 1\n O O9 1 0.2500 0.3638 0.4621 1\n O O10 1 0.7500 0.6194 0.5655 1\n O O11 1 0.7500 0.9148 0.0218 1\n O O12 1 0.2500 0.1054 0.9431 1\n O O13 1 0.2500 0.4527 0.7438 1\n O O14 1 0.7500 0.5439 0.2762 1\n O O15 1 0.7500 0.9555 0.7390 1\n O O16 1 0.2500 0.0865 0.2169 1\n O O17 1 0.0036 0.3194 0.1126 1\n O O18 1 0.4930 0.7310 0.8435 1\n O O19 1 0.9937 0.7876 0.3859 1\n O O20 1 0.4962 0.1983 0.6382 1\n O O21 1 0.0070 0.7310 0.8435 1\n O O22 1 0.4964 0.3194 0.1126 1\n O O23 1 0.0038 0.1983 0.6382 1\n O O24 1 0.5063 0.7876 0.3859 1\n", + "output": "data_image0\n_chemical_formula_structural MgAs4P4O16H\n_chemical_formula_sum \"Mg1 As4 P4 O16 H1\"\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2500 0.8908 0.0613 1.0000\n As As1 1.0000 0.2500 0.6569 0.6874 1.0000\n As As2 1.0000 0.7500 0.3245 0.2608 1.0000\n As As3 1.0000 0.7500 0.1784 0.7803 1.0000\n As As4 1.0000 0.2500 0.6747 0.2569 1.0000\n P P1 1.0000 0.2500 0.3049 0.6115 1.0000\n P P2 1.0000 0.7500 0.6833 0.4148 1.0000\n P P3 1.0000 0.7500 0.8363 0.8628 1.0000\n P P4 1.0000 0.2500 0.2019 0.0994 1.0000\n O O1 1.0000 0.2500 0.3638 0.4621 1.0000\n O O2 1.0000 0.7500 0.6194 0.5655 1.0000\n O O3 1.0000 0.7500 0.9148 0.0218 1.0000\n O O4 1.0000 0.2500 0.1054 0.9431 1.0000\n O O5 1.0000 0.2500 0.4527 0.7438 1.0000\n O O6 1.0000 0.7500 0.5439 0.2762 1.0000\n O O7 1.0000 0.7500 0.9555 0.7390 1.0000\n O O8 1.0000 0.2500 0.0865 0.2169 1.0000\n O O9 1.0000 0.0036 0.3194 0.1126 1.0000\n O O10 1.0000 0.4930 0.7310 0.8435 1.0000\n O O11 1.0000 0.9937 0.7876 0.3859 1.0000\n O O12 1.0000 0.4962 0.1983 0.6382 1.0000\n O O13 1.0000 0.0070 0.7310 0.8435 1.0000\n O O14 1.0000 0.4964 0.3194 0.1126 1.0000\n O O15 1.0000 0.0038 0.1983 0.6382 1.0000\n O O16 1.0000 0.5063 0.7876 0.3859 1.0000\n H H1 1.0000 0.5811 0.8448 0.2058 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 6 and 1 that are 2.8200 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_LiZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZn2(FeO2)4\n_chemical_formula_sum 'Li1 Zn2 Fe4 O8'\n_cell_volume 157.8201\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0246 0.0246 0.4754 1\n Zn Zn1 1 0.0962 0.5617 0.6710 1\n Zn Zn2 1 0.5617 0.0962 0.6710 1\n Fe Fe3 1 0.9828 0.9828 0.0172 1\n Fe Fe4 1 0.2945 0.2945 0.2055 1\n Fe Fe5 1 0.6228 0.6228 0.1484 1\n Fe Fe6 1 0.6228 0.6228 0.6061 1\n O O7 1 0.3984 0.3984 0.3758 1\n O O8 1 0.3984 0.3984 0.8274 1\n O O9 1 0.4011 0.9075 0.3457 1\n O O10 1 0.9075 0.4011 0.3457 1\n O O11 1 0.3723 0.8516 0.8881 1\n O O12 1 0.8516 0.3723 0.8881 1\n O O13 1 0.8681 0.8681 0.4046 1\n O O14 1 0.8681 0.8681 0.8593 1\n", + "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O8Hs\n_chemical_formula_sum \"Li1 Zn2 Fe4 O8 Hs1\"\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0246 0.0246 0.4754 1.0000\n Zn Zn1 1.0000 0.0962 0.5617 0.6710 1.0000\n Zn Zn2 1.0000 0.5617 0.0962 0.6710 1.0000\n Fe Fe1 1.0000 0.9828 0.9828 0.0172 1.0000\n Fe Fe2 1.0000 0.2945 0.2945 0.2055 1.0000\n Fe Fe3 1.0000 0.6228 0.6228 0.1484 1.0000\n Fe Fe4 1.0000 0.6228 0.6228 0.6061 1.0000\n O O1 1.0000 0.3984 0.3984 0.3758 1.0000\n O O2 1.0000 0.3984 0.3984 0.8274 1.0000\n O O3 1.0000 0.4011 0.9075 0.3457 1.0000\n O O4 1.0000 0.9075 0.4011 0.3457 1.0000\n O O5 1.0000 0.3723 0.8516 0.8881 1.0000\n O O6 1.0000 0.8516 0.3723 0.8881 1.0000\n O O7 1.0000 0.8681 0.8681 0.4046 1.0000\n O O8 1.0000 0.8681 0.8681 0.8593 1.0000\n Hs Hs1 1.0000 0.1707 0.5704 0.6618 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 3 and 19 that are 1.9500 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_LiVFe(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVFe(P2O7)2\n_chemical_formula_sum 'Li1 V1 Fe1 P4 O14'\n_cell_volume 269.3528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2764 0.1587 0.0685 1\n V V1 1 0.2130 0.5115 0.7239 1\n Fe Fe2 1 0.8019 0.9978 0.2804 1\n P P3 1 0.3836 0.1938 0.5008 1\n P P4 1 0.2475 0.7703 0.1070 1\n P P5 1 0.7736 0.2752 0.8861 1\n P P6 1 0.6076 0.6917 0.4949 1\n O O7 1 0.0571 0.3201 0.8490 1\n O O8 1 0.1738 0.6607 0.9213 1\n O O9 1 0.1520 0.0683 0.4722 1\n O O10 1 0.2692 0.3716 0.5195 1\n O O11 1 0.3916 0.6868 0.6142 1\n O O12 1 0.5846 0.4250 0.8952 1\n O O13 1 0.6072 0.1538 0.7116 1\n O O14 1 0.4438 0.6450 0.2691 1\n O O15 1 0.4188 0.9230 0.0858 1\n O O16 1 0.5381 0.1876 0.3404 1\n O O17 1 0.7216 0.8651 0.4917 1\n O O18 1 0.8344 0.5549 0.5584 1\n O O19 1 0.8534 0.1647 0.0706 1\n O O20 1 0.9841 0.8158 0.1672 1\n", + "output": "data_image0\n_chemical_formula_structural LiVFeP4O14Se\n_chemical_formula_sum \"Li1 V1 Fe1 P4 O14 Se1\"\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2764 0.1587 0.0685 1.0000\n V V1 1.0000 0.2130 0.5115 0.7239 1.0000\n Fe Fe1 1.0000 0.8019 0.9978 0.2804 1.0000\n P P1 1.0000 0.3836 0.1938 0.5008 1.0000\n P P2 1.0000 0.2475 0.7703 0.1070 1.0000\n P P3 1.0000 0.7736 0.2752 0.8861 1.0000\n P P4 1.0000 0.6075 0.6917 0.4949 1.0000\n O O1 1.0000 0.0571 0.3201 0.8490 1.0000\n O O2 1.0000 0.1738 0.6607 0.9213 1.0000\n O O3 1.0000 0.1520 0.0683 0.4722 1.0000\n O O4 1.0000 0.2692 0.3716 0.5195 1.0000\n O O5 1.0000 0.3916 0.6868 0.6142 1.0000\n O O6 1.0000 0.5846 0.4250 0.8952 1.0000\n O O7 1.0000 0.6072 0.1538 0.7116 1.0000\n O O8 1.0000 0.4438 0.6450 0.2691 1.0000\n O O9 1.0000 0.4188 0.9230 0.0858 1.0000\n O O10 1.0000 0.5381 0.1876 0.3404 1.0000\n O O11 1.0000 0.7216 0.8651 0.4917 1.0000\n O O12 1.0000 0.8344 0.5549 0.5584 1.0000\n O O13 1.0000 0.8534 0.1647 0.0706 1.0000\n O O14 1.0000 0.9841 0.8158 0.1672 1.0000\n Se Se1 1.0000 0.5966 0.1806 0.3058 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 7 and 18 that are 3.7600 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2LiNb2(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiNb2(TeO6)2\n_chemical_formula_sum 'Rb2 Li1 Nb2 Te2 O12'\n_cell_volume 293.3140\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6687 0.3344 0.4997 1\n Rb Rb1 1 0.3313 0.6656 0.5003 1\n Li Li2 1 0.0000 0.5000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.0000 1\n Nb Nb4 1 0.5000 0.0000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.5000 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n O O7 1 0.8614 0.9307 0.3240 1\n O O8 1 0.6379 0.3189 0.9283 1\n O O9 1 0.2538 0.9280 0.9208 1\n O O10 1 0.2457 0.3090 0.3164 1\n O O11 1 0.2538 0.3258 0.9208 1\n O O12 1 0.2457 0.9367 0.3164 1\n O O13 1 0.1386 0.0693 0.6760 1\n O O14 1 0.3621 0.6811 0.0717 1\n O O15 1 0.7462 0.0720 0.0792 1\n O O16 1 0.7543 0.6910 0.6836 1\n O O17 1 0.7462 0.6742 0.0792 1\n O O18 1 0.7543 0.0633 0.6836 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2LiNb2Te2O12Pa\n_chemical_formula_sum \"Rb2 Li1 Nb2 Te2 O12 Pa1\"\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6687 0.3344 0.4997 1.0000\n Rb Rb2 1.0000 0.3313 0.6656 0.5003 1.0000\n Li Li1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8614 0.9307 0.3240 1.0000\n O O2 1.0000 0.6379 0.3189 0.9283 1.0000\n O O3 1.0000 0.2538 0.9280 0.9208 1.0000\n O O4 1.0000 0.2457 0.3090 0.3164 1.0000\n O O5 1.0000 0.2538 0.3258 0.9208 1.0000\n O O6 1.0000 0.2457 0.9367 0.3164 1.0000\n O O7 1.0000 0.1386 0.0693 0.6760 1.0000\n O O8 1.0000 0.3621 0.6811 0.0717 1.0000\n O O9 1.0000 0.7462 0.0720 0.0792 1.0000\n O O10 1.0000 0.7543 0.6910 0.6836 1.0000\n O O11 1.0000 0.7462 0.6742 0.0792 1.0000\n O O12 1.0000 0.7543 0.0633 0.6836 1.0000\n Pa Pa1 1.0000 0.7992 0.4270 0.5328 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 3 and 8 that are 0.9200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_K2LiH2(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2LiH2(SeO3)2\n_chemical_formula_sum 'K2 Li1 H2 Se2 O6'\n_cell_volume 228.3039\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2744 0.6591 0.1734 1\n K K1 1 0.6777 0.3174 0.8938 1\n Li Li2 1 0.6827 0.0219 0.3111 1\n H H3 1 0.2217 0.0988 0.0041 1\n H H4 1 0.7550 0.7907 0.0170 1\n Se Se5 1 0.1701 0.2737 0.4193 1\n Se Se6 1 0.0284 0.8619 0.6713 1\n O O7 1 0.1781 0.1290 0.8720 1\n O O8 1 0.7298 0.7472 0.1253 1\n O O9 1 0.8529 0.2877 0.2933 1\n O O10 1 0.9873 0.7000 0.8037 1\n O O11 1 0.3180 0.1235 0.2484 1\n O O12 1 0.7364 0.9683 0.5745 1\n", + "output": "data_image0\n_chemical_formula_structural K2LiH2Se2O6As\n_chemical_formula_sum \"K2 Li1 H2 Se2 O6 As1\"\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2744 0.6591 0.1734 1.0000\n K K2 1.0000 0.6777 0.3174 0.8938 1.0000\n Li Li1 1.0000 0.6827 0.0219 0.3111 1.0000\n H H1 1.0000 0.2217 0.0988 0.0041 1.0000\n H H2 1.0000 0.7550 0.7907 0.0170 1.0000\n Se Se1 1.0000 0.1701 0.2737 0.4193 1.0000\n Se Se2 1.0000 0.0284 0.8619 0.6713 1.0000\n O O1 1.0000 0.1781 0.1290 0.8720 1.0000\n O O2 1.0000 0.7298 0.7472 0.1253 1.0000\n O O3 1.0000 0.8529 0.2877 0.2933 1.0000\n O O4 1.0000 0.9873 0.7000 0.8037 1.0000\n O O5 1.0000 0.3180 0.1235 0.2484 1.0000\n O O6 1.0000 0.7364 0.9683 0.5745 1.0000\n As As1 1.0000 0.3197 0.2239 0.0275 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 3 and 14 that are 1.3200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li(SiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiO2)5\n_chemical_formula_sum 'Li1 Si5 O10'\n_cell_volume 314.4769\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Si Si1 1 0.2693 0.0000 0.1192 1\n Si Si2 1 0.0000 0.7307 0.8808 1\n Si Si3 1 0.0000 0.2693 0.8808 1\n Si Si4 1 0.7307 0.0000 0.1192 1\n Si Si5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1926 0.0000 0.3570 1\n O O7 1 0.0000 0.8074 0.6430 1\n O O8 1 0.0000 0.1926 0.6430 1\n O O9 1 0.8074 0.0000 0.3570 1\n O O10 1 0.1922 0.1922 0.0000 1\n O O11 1 0.1922 0.8078 0.0000 1\n O O12 1 0.8078 0.1922 0.0000 1\n O O13 1 0.8078 0.8078 0.0000 1\n O O14 1 0.5000 0.0000 0.1199 1\n O O15 1 0.0000 0.5000 0.8801 1\n", + "output": "data_image0\n_chemical_formula_structural LiSi5O10Er\n_chemical_formula_sum \"Li1 Si5 O10 Er1\"\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.2693 0.0000 0.1192 1.0000\n Si Si2 1.0000 0.0000 0.7307 0.8808 1.0000\n Si Si3 1.0000 0.0000 0.2693 0.8808 1.0000\n Si Si4 1.0000 0.7307 0.0000 0.1192 1.0000\n Si Si5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1926 0.0000 0.3570 1.0000\n O O2 1.0000 0.0000 0.8074 0.6430 1.0000\n O O3 1.0000 0.0000 0.1926 0.6430 1.0000\n O O4 1.0000 0.8074 0.0000 0.3570 1.0000\n O O5 1.0000 0.1922 0.1922 0.0000 1.0000\n O O6 1.0000 0.1922 0.8078 0.0000 1.0000\n O O7 1.0000 0.8078 0.1922 0.0000 1.0000\n O O8 1.0000 0.8078 0.8078 0.0000 1.0000\n O O9 1.0000 0.5000 0.0000 0.1199 1.0000\n O O10 1.0000 0.0000 0.5000 0.8801 1.0000\n Er Er1 1.0000 0.1042 0.2132 0.7222 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 6 and 13 that are 0.2800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_BaLiV2Ni3(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiV2Ni3(HO5)2\n_chemical_formula_sum 'Ba1 Li1 V2 Ni3 H2 O10'\n_cell_volume 221.5656\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0965 0.4698 0.4923 1\n Li Li1 1 0.5238 0.7940 0.6416 1\n V V2 1 0.5873 0.1066 0.7451 1\n V V3 1 0.4298 0.9102 0.2445 1\n Ni Ni4 1 0.0075 0.0207 0.9913 1\n Ni Ni5 1 0.0026 0.5054 0.0042 1\n Ni Ni6 1 0.5185 0.5008 0.9939 1\n H H7 1 0.1957 0.7651 0.7294 1\n H H8 1 0.7359 0.2235 0.2823 1\n O O9 1 0.2292 0.2460 0.8326 1\n O O10 1 0.7404 0.2610 0.7993 1\n O O11 1 0.7723 0.7797 0.1783 1\n O O12 1 0.2981 0.7787 0.1616 1\n O O13 1 0.7298 0.7340 0.8226 1\n O O14 1 0.2967 0.2626 0.1736 1\n O O15 1 0.3309 0.8041 0.4892 1\n O O16 1 0.5903 0.1337 0.5103 1\n O O17 1 0.2114 0.7337 0.8585 1\n O O18 1 0.7971 0.2829 0.1413 1\n", + "output": "data_image0\n_chemical_formula_structural BaLiV2Ni3H2O10Ds\n_chemical_formula_sum \"Ba1 Li1 V2 Ni3 H2 O10 Ds1\"\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0965 0.4698 0.4923 1.0000\n Li Li1 1.0000 0.5238 0.7940 0.6416 1.0000\n V V1 1.0000 0.5873 0.1066 0.7451 1.0000\n V V2 1.0000 0.4298 0.9102 0.2445 1.0000\n Ni Ni1 1.0000 0.0075 0.0207 0.9913 1.0000\n Ni Ni2 1.0000 0.0026 0.5054 0.0042 1.0000\n Ni Ni3 1.0000 0.5185 0.5008 0.9939 1.0000\n H H1 1.0000 0.1957 0.7651 0.7294 1.0000\n H H2 1.0000 0.7359 0.2235 0.2823 1.0000\n O O1 1.0000 0.2292 0.2460 0.8326 1.0000\n O O2 1.0000 0.7404 0.2610 0.7993 1.0000\n O O3 1.0000 0.7723 0.7797 0.1783 1.0000\n O O4 1.0000 0.2981 0.7787 0.1616 1.0000\n O O5 1.0000 0.7298 0.7340 0.8225 1.0000\n O O6 1.0000 0.2967 0.2626 0.1736 1.0000\n O O7 1.0000 0.3309 0.8041 0.4892 1.0000\n O O8 1.0000 0.5903 0.1337 0.5103 1.0000\n O O9 1.0000 0.2114 0.7337 0.8585 1.0000\n O O10 1.0000 0.7971 0.2829 0.1413 1.0000\n Ds Ds1 1.0000 0.5468 0.5320 0.9710 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 1 and 14 that are 0.3200 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_LiLa4Ni3WO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4Ni3WO12\n_chemical_formula_sum 'Li1 La4 Ni3 W1 O12'\n_cell_volume 264.9914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.5000 0.2172 0.0000 1\n La La2 1 0.0000 0.7044 0.5000 1\n La La3 1 0.5000 0.7828 0.0000 1\n La La4 1 0.0000 0.2957 0.5000 1\n Ni Ni5 1 0.0000 0.0000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 0.5000 1\n Ni Ni7 1 0.0000 0.5000 0.0000 1\n W W8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.2407 0.0000 1\n O O10 1 0.5000 0.7630 0.5000 1\n O O11 1 0.2800 0.5000 0.2235 1\n O O12 1 0.7995 0.0000 0.6794 1\n O O13 1 0.2065 0.5000 0.7044 1\n O O14 1 0.6756 0.0000 0.1783 1\n O O15 1 0.0000 0.7593 0.0000 1\n O O16 1 0.5000 0.2370 0.5000 1\n O O17 1 0.7200 0.5000 0.7765 1\n O O18 1 0.2005 0.0000 0.3206 1\n O O19 1 0.7935 0.5000 0.2956 1\n O O20 1 0.3244 0.0000 0.8217 1\n", + "output": "data_image0\n_chemical_formula_structural LiLa4Ni3WO12Ge\n_chemical_formula_sum \"Li1 La4 Ni3 W1 O12 Ge1\"\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.5000 0.2172 0.0000 1.0000\n La La2 1.0000 0.0000 0.7044 0.5000 1.0000\n La La3 1.0000 0.5000 0.7828 0.0000 1.0000\n La La4 1.0000 0.0000 0.2957 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n W W1 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.2407 0.0000 1.0000\n O O2 1.0000 0.5000 0.7630 0.5000 1.0000\n O O3 1.0000 0.2800 0.5000 0.2235 1.0000\n O O4 1.0000 0.7995 0.0000 0.6794 1.0000\n O O5 1.0000 0.2065 0.5000 0.7044 1.0000\n O O6 1.0000 0.6756 0.0000 0.1783 1.0000\n O O7 1.0000 0.0000 0.7593 0.0000 1.0000\n O O8 1.0000 0.5000 0.2370 0.5000 1.0000\n O O9 1.0000 0.7200 0.5000 0.7765 1.0000\n O O10 1.0000 0.2005 0.0000 0.3206 1.0000\n O O11 1.0000 0.7935 0.5000 0.2956 1.0000\n O O12 1.0000 0.3244 0.0000 0.8217 1.0000\n Ge Ge1 1.0000 0.5238 0.1877 0.0242 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 0 and 1 that are 1.5000 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2LiTa2(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2LiTa2(NO2)2\n_chemical_formula_sum 'Sr2 Li1 Ta2 N2 O4'\n_cell_volume 141.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.2001 0.7259 1\n Sr Sr1 1 0.5000 0.7742 0.3000 1\n Li Li2 1 0.5000 0.5600 0.9400 1\n Ta Ta3 1 0.0135 0.0117 0.0024 1\n Ta Ta4 1 0.9865 0.4982 0.4889 1\n N N5 1 0.0001 0.2560 0.2437 1\n N N6 1 0.9999 0.7559 0.7437 1\n O O7 1 0.0647 0.2866 0.7778 1\n O O8 1 0.5000 0.7821 0.7179 1\n O O9 1 0.9353 0.7220 0.2132 1\n O O10 1 0.5000 0.2210 0.2788 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2LiTa2N2O4Dy\n_chemical_formula_sum \"Sr2 Li1 Ta2 N2 O4 Dy1\"\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.2001 0.7259 1.0000\n Sr Sr2 1.0000 0.5000 0.7742 0.3000 1.0000\n Li Li1 1.0000 0.5000 0.5600 0.9400 1.0000\n Ta Ta1 1.0000 0.0135 0.0117 0.0024 1.0000\n Ta Ta2 1.0000 0.9865 0.4982 0.4889 1.0000\n N N1 1.0000 0.0001 0.2560 0.2437 1.0000\n N N2 1.0000 0.9999 0.7559 0.7437 1.0000\n O O1 1.0000 0.0647 0.2866 0.7778 1.0000\n O O2 1.0000 0.5000 0.7821 0.7179 1.0000\n O O3 1.0000 0.9353 0.7220 0.2132 1.0000\n O O4 1.0000 0.5000 0.2210 0.2788 1.0000\n Dy Dy1 1.0000 0.5000 0.4080 0.5716 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 4 and 1 that are 3.0100 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2LiMn2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2LiMn2O6\n_chemical_formula_sum 'Ba2 Li1 Mn2 O6'\n_cell_volume 159.9358\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6644 0.3288 0.2332 1\n Ba Ba1 1 0.3737 0.7474 0.6170 1\n Li Li2 1 0.2057 0.4116 0.9985 1\n Mn Mn3 1 0.0006 0.0012 0.5103 1\n Mn Mn4 1 0.9789 0.9578 0.0044 1\n O O5 1 0.8371 0.6742 0.7025 1\n O O6 1 0.1453 0.8402 0.2205 1\n O O7 1 0.6950 0.8402 0.2206 1\n O O8 1 0.2793 0.1320 0.8106 1\n O O9 1 0.1445 0.2890 0.2965 1\n O O10 1 0.8527 0.1320 0.8106 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2LiMn2O6U\n_chemical_formula_sum \"Ba2 Li1 Mn2 O6 U1\"\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6644 0.3288 0.2332 1.0000\n Ba Ba2 1.0000 0.3737 0.7474 0.6170 1.0000\n Li Li1 1.0000 0.2057 0.4116 0.9985 1.0000\n Mn Mn1 1.0000 0.0006 0.0012 0.5103 1.0000\n Mn Mn2 1.0000 0.9789 0.9578 0.0044 1.0000\n O O1 1.0000 0.8371 0.6742 0.7025 1.0000\n O O2 1.0000 0.1453 0.8402 0.2205 1.0000\n O O3 1.0000 0.6950 0.8402 0.2206 1.0000\n O O4 1.0000 0.2793 0.1320 0.8106 1.0000\n O O5 1.0000 0.1445 0.2890 0.2965 1.0000\n O O6 1.0000 0.8527 0.1320 0.8106 1.0000\n U U1 1.0000 0.5929 0.8236 0.3951 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 3 and 10 that are 1.5900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_ZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO2\n_chemical_formula_sum 'Zn4 O8'\n_cell_volume 129.6666\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.1623 0.9985 0.5964 1\n Zn Zn1 1 0.6623 0.5015 0.4036 1\n Zn Zn2 1 0.8377 0.4985 0.9036 1\n Zn Zn3 1 0.3377 0.0015 0.0964 1\n O O4 1 0.4008 0.4975 0.6205 1\n O O5 1 0.9008 0.0025 0.3795 1\n O O6 1 0.5992 0.9975 0.8795 1\n O O7 1 0.0992 0.5025 0.1205 1\n O O8 1 0.0856 0.0002 0.8709 1\n O O9 1 0.5856 0.4998 0.1291 1\n O O10 1 0.9144 0.5002 0.6291 1\n O O11 1 0.4144 0.9998 0.3709 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4O8Ba\n_chemical_formula_sum \"Zn4 O8 Ba1\"\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.1623 0.9985 0.5964 1.0000\n Zn Zn2 1.0000 0.6623 0.5015 0.4036 1.0000\n Zn Zn3 1.0000 0.8377 0.4985 0.9036 1.0000\n Zn Zn4 1.0000 0.3377 0.0015 0.0964 1.0000\n O O1 1.0000 0.4008 0.4975 0.6205 1.0000\n O O2 1.0000 0.9008 0.0025 0.3795 1.0000\n O O3 1.0000 0.5992 0.9975 0.8795 1.0000\n O O4 1.0000 0.0992 0.5025 0.1205 1.0000\n O O5 1.0000 0.0856 0.0002 0.8709 1.0000\n O O6 1.0000 0.5856 0.4998 0.1291 1.0000\n O O7 1.0000 0.9144 0.5002 0.6291 1.0000\n O O8 1.0000 0.4144 0.9998 0.3709 1.0000\n Ba Ba1 1.0000 0.5096 0.1501 0.2551 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 12 and 7 that are 2.1600 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 556.5509\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2595 0.6163 0.2072 1\n Mg Mg1 1 0.6420 0.0973 0.9205 1\n Mg Mg2 1 0.6420 0.5973 0.4205 1\n Mg Mg3 1 0.0366 0.5098 0.6509 1\n Mg Mg4 1 0.4191 0.4908 0.8642 1\n Mg Mg5 1 0.4191 0.9908 0.3642 1\n Mg Mg6 1 0.2595 0.1163 0.7072 1\n Mg Mg7 1 0.0366 0.0098 0.1509 1\n Si Si8 1 0.3394 0.3036 0.2857 1\n Si Si9 1 0.9364 0.3704 0.0650 1\n Si Si10 1 0.3394 0.8036 0.7857 1\n Si Si11 1 0.7421 0.2367 0.5064 1\n Si Si12 1 0.7421 0.7367 0.0064 1\n Si Si13 1 0.9364 0.8704 0.5650 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si6S\n_chemical_formula_sum \"Mg8 Si6 S1\"\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2595 0.6163 0.2072 1.0000\n Mg Mg2 1.0000 0.6420 0.0973 0.9205 1.0000\n Mg Mg3 1.0000 0.6420 0.5973 0.4205 1.0000\n Mg Mg4 1.0000 0.0366 0.5098 0.6509 1.0000\n Mg Mg5 1.0000 0.4191 0.4908 0.8642 1.0000\n Mg Mg6 1.0000 0.4191 0.9908 0.3642 1.0000\n Mg Mg7 1.0000 0.2595 0.1163 0.7072 1.0000\n Mg Mg8 1.0000 0.0366 0.0098 0.1509 1.0000\n Si Si1 1.0000 0.3394 0.3036 0.2857 1.0000\n Si Si2 1.0000 0.9364 0.3704 0.0650 1.0000\n Si Si3 1.0000 0.3394 0.8036 0.7857 1.0000\n Si Si4 1.0000 0.7421 0.2367 0.5064 1.0000\n Si Si5 1.0000 0.7421 0.7367 0.0064 1.0000\n Si Si6 1.0000 0.9364 0.8704 0.5650 1.0000\n S S1 1.0000 0.5617 0.5508 0.0434 1.0000\n" + }, + { + "action_prompt": "Insert Gd between atoms at indices 8 and 32 that are 2.2500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_H9C3SN4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9C3SN4O3\n_chemical_formula_sum 'H18 C6 S2 N8 O6'\n_cell_volume 387.3752\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.1545 0.2649 0.5999 1\n H H1 1 0.8455 0.7351 0.4001 1\n H H2 1 0.1151 0.3478 0.4155 1\n H H3 1 0.8849 0.6522 0.5845 1\n H H4 1 0.9265 0.4014 0.1323 1\n H H5 1 0.0735 0.5986 0.8677 1\n H H6 1 0.2642 0.9241 0.0809 1\n H H7 1 0.7358 0.0759 0.9191 1\n H H8 1 0.6194 0.3020 0.3422 1\n H H9 1 0.3806 0.6980 0.6578 1\n H H10 1 0.3916 0.6344 0.4221 1\n H H11 1 0.6084 0.3656 0.5779 1\n H H12 1 0.1365 0.4862 0.1483 1\n H H13 1 0.8635 0.5138 0.8517 1\n H H14 1 0.3008 0.8042 0.2820 1\n H H15 1 0.6992 0.1958 0.7180 1\n H H16 1 0.1774 0.1628 0.1363 1\n H H17 1 0.8226 0.8372 0.8637 1\n C C18 1 0.7089 0.0928 0.4393 1\n C C19 1 0.2911 0.9072 0.5607 1\n C C20 1 0.5624 0.4487 0.0517 1\n C C21 1 0.4376 0.5513 0.9483 1\n C C22 1 0.2168 0.0790 0.3479 1\n C C23 1 0.7832 0.9210 0.6521 1\n S S24 1 0.2458 0.0823 0.7592 1\n S S25 1 0.7542 0.9177 0.2408 1\n N N26 1 0.6467 0.2679 0.4542 1\n N N27 1 0.3533 0.7321 0.5458 1\n N N28 1 0.7295 0.0748 0.6064 1\n N N29 1 0.2705 0.9252 0.3936 1\n N N30 1 0.1587 0.2459 0.4661 1\n N N31 1 0.8413 0.7541 0.5339 1\n N N32 1 0.2268 0.0541 0.1747 1\n N N33 1 0.7732 0.9459 0.8253 1\n O O34 1 0.5063 0.4480 0.2007 1\n O O35 1 0.4937 0.5520 0.7993 1\n O O36 1 0.2853 0.6281 0.0253 1\n O O37 1 0.7147 0.3719 0.9747 1\n O O38 1 0.0465 0.4214 0.2032 1\n O O39 1 0.9535 0.5786 0.7968 1\n", + "output": "data_image0\n_chemical_formula_structural H18C6S2N8O6Gd\n_chemical_formula_sum \"H18 C6 S2 N8 O6 Gd1\"\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.1545 0.2649 0.5999 1.0000\n H H2 1.0000 0.8455 0.7351 0.4001 1.0000\n H H3 1.0000 0.1151 0.3478 0.4155 1.0000\n H H4 1.0000 0.8849 0.6522 0.5845 1.0000\n H H5 1.0000 0.9265 0.4014 0.1323 1.0000\n H H6 1.0000 0.0735 0.5986 0.8677 1.0000\n H H7 1.0000 0.2642 0.9241 0.0809 1.0000\n H H8 1.0000 0.7358 0.0759 0.9191 1.0000\n H H9 1.0000 0.6194 0.3020 0.3422 1.0000\n H H10 1.0000 0.3806 0.6980 0.6578 1.0000\n H H11 1.0000 0.3916 0.6344 0.4221 1.0000\n H H12 1.0000 0.6084 0.3656 0.5779 1.0000\n H H13 1.0000 0.1365 0.4862 0.1483 1.0000\n H H14 1.0000 0.8635 0.5138 0.8517 1.0000\n H H15 1.0000 0.3008 0.8042 0.2820 1.0000\n H H16 1.0000 0.6992 0.1958 0.7180 1.0000\n H H17 1.0000 0.1774 0.1628 0.1363 1.0000\n H H18 1.0000 0.8226 0.8372 0.8637 1.0000\n C C1 1.0000 0.7089 0.0928 0.4393 1.0000\n C C2 1.0000 0.2911 0.9072 0.5607 1.0000\n C C3 1.0000 0.5624 0.4487 0.0517 1.0000\n C C4 1.0000 0.4376 0.5513 0.9483 1.0000\n C C5 1.0000 0.2168 0.0790 0.3479 1.0000\n C C6 1.0000 0.7832 0.9210 0.6521 1.0000\n S S1 1.0000 0.2458 0.0823 0.7592 1.0000\n S S2 1.0000 0.7542 0.9177 0.2408 1.0000\n N N1 1.0000 0.6467 0.2679 0.4542 1.0000\n N N2 1.0000 0.3533 0.7321 0.5458 1.0000\n N N3 1.0000 0.7295 0.0748 0.6064 1.0000\n N N4 1.0000 0.2705 0.9252 0.3936 1.0000\n N N5 1.0000 0.1587 0.2459 0.4661 1.0000\n N N6 1.0000 0.8413 0.7541 0.5339 1.0000\n N N7 1.0000 0.2268 0.0541 0.1747 1.0000\n N N8 1.0000 0.7732 0.9459 0.8253 1.0000\n O O1 1.0000 0.5063 0.4480 0.2007 1.0000\n O O2 1.0000 0.4937 0.5520 0.7993 1.0000\n O O3 1.0000 0.2853 0.6281 0.0253 1.0000\n O O4 1.0000 0.7147 0.3719 0.9747 1.0000\n O O5 1.0000 0.0465 0.4214 0.2032 1.0000\n O O6 1.0000 0.9535 0.5786 0.7968 1.0000\n Gd Gd1 1.0000 0.3498 0.1318 0.2272 1.0000\n" + }, + { + "action_prompt": "Insert Gd between atoms at indices 5 and 18 that are 4.9900 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_HoBi2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoBi2C\n_chemical_formula_sum 'Ho8 Bi16 C8'\n_cell_volume 822.5951\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7453 0.2453 0.2500 1\n Ho Ho1 1 0.2547 0.7547 0.7500 1\n Ho Ho2 1 0.2547 0.7547 0.2500 1\n Ho Ho3 1 0.2453 0.2547 0.7500 1\n Ho Ho4 1 0.7453 0.2453 0.7500 1\n Ho Ho5 1 0.7547 0.7453 0.2500 1\n Ho Ho6 1 0.7547 0.7453 0.7500 1\n Ho Ho7 1 0.2453 0.2547 0.2500 1\n Bi Bi8 1 0.4928 0.1572 0.0000 1\n Bi Bi9 1 0.5072 0.8428 0.0000 1\n Bi Bi10 1 0.1572 0.5072 0.5000 1\n Bi Bi11 1 0.9928 0.3428 0.0000 1\n Bi Bi12 1 0.8428 0.4928 0.5000 1\n Bi Bi13 1 0.0072 0.6572 0.0000 1\n Bi Bi14 1 0.6572 0.9928 0.5000 1\n Bi Bi15 1 0.3428 0.0072 0.5000 1\n Bi Bi16 1 0.1713 0.0028 0.0000 1\n Bi Bi17 1 0.8287 0.9972 0.0000 1\n Bi Bi18 1 0.0028 0.8287 0.5000 1\n Bi Bi19 1 0.6713 0.4972 0.0000 1\n Bi Bi20 1 0.9972 0.1713 0.5000 1\n Bi Bi21 1 0.3287 0.5028 0.0000 1\n Bi Bi22 1 0.5028 0.6713 0.5000 1\n Bi Bi23 1 0.4972 0.3287 0.5000 1\n C C24 1 0.4977 0.3651 0.0000 1\n C C25 1 0.5023 0.6349 0.0000 1\n C C26 1 0.3651 0.5023 0.5000 1\n C C27 1 0.9977 0.1349 0.0000 1\n C C28 1 0.6349 0.4977 0.5000 1\n C C29 1 0.0023 0.8651 0.0000 1\n C C30 1 0.8651 0.9977 0.5000 1\n C C31 1 0.1349 0.0023 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ho8Bi16C8Gd\n_chemical_formula_sum \"Ho8 Bi16 C8 Gd1\"\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7453 0.2453 0.2500 1.0000\n Ho Ho2 1.0000 0.2547 0.7547 0.7500 1.0000\n Ho Ho3 1.0000 0.2547 0.7547 0.2500 1.0000\n Ho Ho4 1.0000 0.2453 0.2547 0.7500 1.0000\n Ho Ho5 1.0000 0.7453 0.2453 0.7500 1.0000\n Ho Ho6 1.0000 0.7547 0.7453 0.2500 1.0000\n Ho Ho7 1.0000 0.7547 0.7453 0.7500 1.0000\n Ho Ho8 1.0000 0.2453 0.2547 0.2500 1.0000\n Bi Bi1 1.0000 0.4928 0.1572 0.0000 1.0000\n Bi Bi2 1.0000 0.5072 0.8428 0.0000 1.0000\n Bi Bi3 1.0000 0.1572 0.5072 0.5000 1.0000\n Bi Bi4 1.0000 0.9928 0.3428 0.0000 1.0000\n Bi Bi5 1.0000 0.8428 0.4928 0.5000 1.0000\n Bi Bi6 1.0000 0.0072 0.6572 0.0000 1.0000\n Bi Bi7 1.0000 0.6572 0.9928 0.5000 1.0000\n Bi Bi8 1.0000 0.3428 0.0072 0.5000 1.0000\n Bi Bi9 1.0000 0.1713 0.0028 0.0000 1.0000\n Bi Bi10 1.0000 0.8287 0.9972 0.0000 1.0000\n Bi Bi11 1.0000 0.0028 0.8287 0.5000 1.0000\n Bi Bi12 1.0000 0.6713 0.4972 0.0000 1.0000\n Bi Bi13 1.0000 0.9972 0.1713 0.5000 1.0000\n Bi Bi14 1.0000 0.3287 0.5028 0.0000 1.0000\n Bi Bi15 1.0000 0.5028 0.6713 0.5000 1.0000\n Bi Bi16 1.0000 0.4972 0.3287 0.5000 1.0000\n C C1 1.0000 0.4977 0.3651 0.0000 1.0000\n C C2 1.0000 0.5023 0.6349 0.0000 1.0000\n C C3 1.0000 0.3651 0.5023 0.5000 1.0000\n C C4 1.0000 0.9977 0.1349 0.0000 1.0000\n C C5 1.0000 0.6349 0.4977 0.5000 1.0000\n C C6 1.0000 0.0023 0.8651 0.0000 1.0000\n C C7 1.0000 0.8651 0.9977 0.5000 1.0000\n C C8 1.0000 0.1349 0.0023 0.5000 1.0000\n Gd Gd1 1.0000 0.3032 0.7954 0.4001 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 11 and 3 that are 0.5700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_CsLi2(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLi2(HO)3\n_chemical_formula_sum 'Cs2 Li4 H6 O6'\n_cell_volume 243.8154\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.2213 0.1899 1\n Cs Cs1 1 0.7500 0.7787 0.8101 1\n Li Li2 1 0.5483 0.2550 0.6990 1\n Li Li3 1 0.0483 0.7450 0.3010 1\n Li Li4 1 0.4517 0.7450 0.3010 1\n Li Li5 1 0.9517 0.2550 0.6990 1\n H H6 1 0.2500 0.0559 0.6384 1\n H H7 1 0.7500 0.9441 0.3616 1\n H H8 1 0.2500 0.5876 0.9367 1\n H H9 1 0.7500 0.4124 0.0633 1\n H H10 1 0.2500 0.7282 0.6703 1\n H H11 1 0.7500 0.2718 0.3297 1\n O O12 1 0.2500 0.7398 0.5215 1\n O O13 1 0.7500 0.2602 0.4785 1\n O O14 1 0.2500 0.7334 0.0595 1\n O O15 1 0.7500 0.2666 0.9405 1\n O O16 1 0.2500 0.2144 0.6841 1\n O O17 1 0.7500 0.7856 0.3159 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Li4H6O6Br\n_chemical_formula_sum \"Cs2 Li4 H6 O6 Br1\"\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.2213 0.1899 1.0000\n Cs Cs2 1.0000 0.7500 0.7787 0.8101 1.0000\n Li Li1 1.0000 0.5483 0.2550 0.6990 1.0000\n Li Li2 1.0000 0.0483 0.7450 0.3010 1.0000\n Li Li3 1.0000 0.4517 0.7450 0.3010 1.0000\n Li Li4 1.0000 0.9517 0.2550 0.6990 1.0000\n H H1 1.0000 0.2500 0.0559 0.6384 1.0000\n H H2 1.0000 0.7500 0.9441 0.3616 1.0000\n H H3 1.0000 0.2500 0.5876 0.9367 1.0000\n H H4 1.0000 0.7500 0.4124 0.0633 1.0000\n H H5 1.0000 0.2500 0.7282 0.6703 1.0000\n H H6 1.0000 0.7500 0.2718 0.3297 1.0000\n O O1 1.0000 0.2500 0.7398 0.5215 1.0000\n O O2 1.0000 0.7500 0.2602 0.4785 1.0000\n O O3 1.0000 0.2500 0.7334 0.0595 1.0000\n O O4 1.0000 0.7500 0.2666 0.9405 1.0000\n O O5 1.0000 0.2500 0.2144 0.6841 1.0000\n O O6 1.0000 0.7500 0.7856 0.3159 1.0000\n Br Br1 1.0000 0.6766 0.3213 0.3267 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 2 and 19 that are 1.6600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta2 Cr6 Cu4 S16'\n_cell_volume 485.4160\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.0000 0.0000 1\n Ta Ta1 1 0.0000 0.0000 0.5000 1\n Cr Cr2 1 0.0000 0.5000 0.0000 1\n Cr Cr3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.7519 0.2289 0.7625 1\n Cr Cr5 1 0.2481 0.7711 0.2375 1\n Cr Cr6 1 0.7481 0.2289 0.2625 1\n Cr Cr7 1 0.2519 0.7711 0.7375 1\n Cu Cu8 1 0.9150 0.8522 0.2565 1\n Cu Cu9 1 0.0850 0.1478 0.7435 1\n Cu Cu10 1 0.5850 0.8522 0.7565 1\n Cu Cu11 1 0.4150 0.1478 0.2435 1\n S S12 1 0.8302 0.2738 0.9999 1\n S S13 1 0.1698 0.7262 0.0001 1\n S S14 1 0.6709 0.7477 0.0160 1\n S S15 1 0.3291 0.2523 0.9840 1\n S S16 1 0.3302 0.7262 0.5001 1\n S S17 1 0.6698 0.2738 0.4999 1\n S S18 1 0.1709 0.2523 0.4840 1\n S S19 1 0.8291 0.7477 0.5160 1\n S S20 1 0.9136 0.9906 0.7570 1\n S S21 1 0.0864 0.0094 0.2430 1\n S S22 1 0.5864 0.9906 0.2570 1\n S S23 1 0.4136 0.0094 0.7430 1\n S S24 1 0.9126 0.4756 0.2483 1\n S S25 1 0.0874 0.5244 0.7517 1\n S S26 1 0.5874 0.4756 0.7483 1\n S S27 1 0.4126 0.5244 0.2517 1\n", + "output": "data_image0\n_chemical_formula_structural Ta2Cr6Cu4S16Ti\n_chemical_formula_sum \"Ta2 Cr6 Cu4 S16 Ti1\"\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.0000 0.0000 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.7519 0.2289 0.7625 1.0000\n Cr Cr4 1.0000 0.2481 0.7711 0.2375 1.0000\n Cr Cr5 1.0000 0.7481 0.2289 0.2625 1.0000\n Cr Cr6 1.0000 0.2519 0.7711 0.7375 1.0000\n Cu Cu1 1.0000 0.9150 0.8522 0.2565 1.0000\n Cu Cu2 1.0000 0.0850 0.1478 0.7435 1.0000\n Cu Cu3 1.0000 0.5850 0.8522 0.7565 1.0000\n Cu Cu4 1.0000 0.4150 0.1478 0.2435 1.0000\n S S1 1.0000 0.8302 0.2738 0.9999 1.0000\n S S2 1.0000 0.1698 0.7262 0.0001 1.0000\n S S3 1.0000 0.6709 0.7477 0.0160 1.0000\n S S4 1.0000 0.3291 0.2523 0.9840 1.0000\n S S5 1.0000 0.3302 0.7262 0.5001 1.0000\n S S6 1.0000 0.6698 0.2738 0.4999 1.0000\n S S7 1.0000 0.1709 0.2523 0.4840 1.0000\n S S8 1.0000 0.8291 0.7477 0.5160 1.0000\n S S9 1.0000 0.9136 0.9906 0.7570 1.0000\n S S10 1.0000 0.0864 0.0094 0.2430 1.0000\n S S11 1.0000 0.5864 0.9906 0.2570 1.0000\n S S12 1.0000 0.4136 0.0094 0.7430 1.0000\n S S13 1.0000 0.9126 0.4756 0.2483 1.0000\n S S14 1.0000 0.0874 0.5244 0.7517 1.0000\n S S15 1.0000 0.5874 0.4756 0.7483 1.0000\n S S16 1.0000 0.4126 0.5244 0.2517 1.0000\n Ti Ti1 1.0000 0.1187 0.5355 0.0738 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 8 and 9 that are 2.9500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta1 Cr3 Cu2 S8'\n_cell_volume 233.3635\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.5283 0.2537 1\n Cr Cr1 1 0.0000 0.0176 0.7603 1\n Cr Cr2 1 0.0000 0.9689 0.2459 1\n Cr Cr3 1 0.5000 0.4868 0.7396 1\n Cu Cu4 1 0.5000 0.5041 0.9939 1\n Cu Cu5 1 0.0000 0.0086 0.5062 1\n S S6 1 0.5000 0.1744 0.8722 1\n S S7 1 0.5000 0.8368 0.1174 1\n S S8 1 0.0000 0.6659 0.3874 1\n S S9 1 0.0000 0.3320 0.6270 1\n S S10 1 0.0000 0.6621 0.8611 1\n S S11 1 0.0000 0.3218 0.1338 1\n S S12 1 0.5000 0.1501 0.3613 1\n S S13 1 0.5000 0.8428 0.6402 1\n", + "output": "data_image0\n_chemical_formula_structural TaCr3Cu2S8N\n_chemical_formula_sum \"Ta1 Cr3 Cu2 S8 N1\"\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.5283 0.2537 1.0000\n Cr Cr1 1.0000 0.0000 0.0176 0.7603 1.0000\n Cr Cr2 1.0000 0.0000 0.9689 0.2459 1.0000\n Cr Cr3 1.0000 0.5000 0.4868 0.7396 1.0000\n Cu Cu1 1.0000 0.5000 0.5041 0.9939 1.0000\n Cu Cu2 1.0000 0.0000 0.0086 0.5062 1.0000\n S S1 1.0000 0.5000 0.1744 0.8722 1.0000\n S S2 1.0000 0.5000 0.8368 0.1174 1.0000\n S S3 1.0000 0.0000 0.6659 0.3874 1.0000\n S S4 1.0000 0.0000 0.3320 0.6270 1.0000\n S S5 1.0000 0.0000 0.6621 0.8611 1.0000\n S S6 1.0000 0.0000 0.3218 0.1338 1.0000\n S S7 1.0000 0.5000 0.1501 0.3613 1.0000\n S S8 1.0000 0.5000 0.8428 0.6402 1.0000\n N N1 1.0000 0.0000 0.3740 0.5969 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 29 and 33 that are 2.1100 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn50 S50'\n_cell_volume 2342.7832\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4391 0.9270 0.8954 1\n Zn Zn1 1 0.3837 0.2728 0.1907 1\n Zn Zn2 1 0.7397 0.2014 0.9349 1\n Zn Zn3 1 0.5662 0.2800 0.8805 1\n Zn Zn4 1 0.1469 0.1496 0.2029 1\n Zn Zn5 1 0.8430 0.2901 0.6516 1\n Zn Zn6 1 0.5105 0.9140 0.6344 1\n Zn Zn7 1 0.7933 0.1844 0.1504 1\n Zn Zn8 1 0.2777 0.1055 0.7041 1\n Zn Zn9 1 0.5152 0.7175 0.8708 1\n Zn Zn10 1 0.7179 0.4408 0.4941 1\n Zn Zn11 1 0.7339 0.9269 0.0905 1\n Zn Zn12 1 0.8037 0.6196 0.0890 1\n Zn Zn13 1 0.9762 0.0514 0.9888 1\n Zn Zn14 1 0.1928 0.6557 0.0276 1\n Zn Zn15 1 0.6934 0.4495 0.0517 1\n Zn Zn16 1 0.9811 0.1141 0.4616 1\n Zn Zn17 1 0.0615 0.7724 0.2662 1\n Zn Zn18 1 0.9480 0.0242 0.3037 1\n Zn Zn19 1 0.0717 0.9419 0.7202 1\n Zn Zn20 1 0.8936 0.2872 0.8527 1\n Zn Zn21 1 0.5866 0.2982 0.6784 1\n Zn Zn22 1 0.8186 0.4701 0.1994 1\n Zn Zn23 1 0.5943 0.1659 0.4206 1\n Zn Zn24 1 0.2907 0.0827 0.0223 1\n Zn Zn25 1 0.2913 0.7086 0.6751 1\n Zn Zn26 1 0.8352 0.8089 0.8401 1\n Zn Zn27 1 0.5735 0.7912 0.0296 1\n Zn Zn28 1 0.6697 0.0381 0.8970 1\n Zn Zn29 1 0.5224 0.1386 0.7458 1\n Zn Zn30 1 0.3644 0.8682 0.1681 1\n Zn Zn31 1 0.0028 0.3886 0.4418 1\n Zn Zn32 1 0.3869 0.7527 0.4119 1\n Zn Zn33 1 0.2647 0.3102 0.4528 1\n Zn Zn34 1 0.2961 0.0323 0.3600 1\n Zn Zn35 1 0.6111 0.7718 0.2788 1\n Zn Zn36 1 0.5760 0.3839 0.2642 1\n Zn Zn37 1 0.6608 0.7124 0.6639 1\n Zn Zn38 1 0.1739 0.2182 0.6033 1\n Zn Zn39 1 0.4472 0.5021 0.4671 1\n Zn Zn40 1 0.2228 0.4935 0.2764 1\n Zn Zn41 1 0.4718 0.5353 0.7431 1\n Zn Zn42 1 0.2894 0.3659 0.6443 1\n Zn Zn43 1 0.9780 0.5968 0.3537 1\n Zn Zn44 1 0.9288 0.1349 0.7365 1\n Zn Zn45 1 0.1429 0.7735 0.8900 1\n Zn Zn46 1 0.0145 0.6222 0.9917 1\n Zn Zn47 1 0.8141 0.5117 0.8038 1\n Zn Zn48 1 0.2125 0.4112 0.9947 1\n Zn Zn49 1 0.8268 0.8941 0.5344 1\n S S50 1 0.6283 0.0089 0.7145 1\n S S51 1 0.0490 0.0214 0.1557 1\n S S52 1 0.4610 0.1588 0.5525 1\n S S53 1 0.9069 0.2104 0.0218 1\n S S54 1 0.0085 0.2620 0.5602 1\n S S55 1 0.2400 0.2463 0.0858 1\n S S56 1 0.3519 0.3975 0.3354 1\n S S57 1 0.7124 0.7638 0.1374 1\n S S58 1 0.7294 0.3290 0.1931 1\n S S59 1 0.7196 0.3798 0.8845 1\n S S60 1 0.4556 0.4067 0.6275 1\n S S61 1 0.6173 0.6006 0.7857 1\n S S62 1 0.5296 0.2211 0.2582 1\n S S63 1 0.3254 0.5812 0.8182 1\n S S64 1 0.3314 0.6289 0.5120 1\n S S65 1 0.7760 0.0370 0.2345 1\n S S66 1 0.4200 0.8133 0.7449 1\n S S67 1 0.2746 0.5344 0.1107 1\n S S68 1 0.1327 0.7824 0.7093 1\n S S69 1 0.8110 0.7732 0.6651 1\n S S70 1 0.0417 0.4495 0.9887 1\n S S71 1 0.6945 0.2701 0.5428 1\n S S72 1 0.0665 0.0780 0.8361 1\n S S73 1 0.1897 0.1657 0.3863 1\n S S74 1 0.4546 0.7414 0.2456 1\n S S75 1 0.2069 0.9319 0.9622 1\n S S76 1 0.5965 0.5119 0.3900 1\n S S77 1 0.9980 0.7560 0.4349 1\n S S78 1 0.4658 0.3501 0.0090 1\n S S79 1 0.8351 0.4634 0.6314 1\n S S80 1 0.9905 0.4193 0.8334 1\n S S81 1 0.8600 0.6485 0.9119 1\n S S82 1 0.5568 0.7726 0.5315 1\n S S83 1 0.8662 0.4720 0.3744 1\n S S84 1 0.2166 0.8088 0.2561 1\n S S85 1 0.1150 0.5061 0.4079 1\n S S86 1 0.5701 0.9715 0.0251 1\n S S87 1 0.8343 0.9486 0.9440 1\n S S88 1 0.2418 0.4537 0.8039 1\n S S89 1 0.6804 0.7869 0.4409 1\n S S90 1 0.5306 0.4674 0.0932 1\n S S91 1 0.3837 0.0885 0.8531 1\n S S92 1 0.2519 0.8710 0.4057 1\n S S93 1 0.3643 0.0344 0.1901 1\n S S94 1 0.6964 0.0269 0.3737 1\n S S95 1 0.3224 0.8311 0.9903 1\n S S96 1 0.9413 0.0039 0.6133 1\n S S97 1 0.8884 0.8481 0.3665 1\n S S98 1 0.3926 0.0230 0.5456 1\n S S99 1 0.9710 0.6617 0.1701 1\n", + "output": "data_image0\n_chemical_formula_structural Zn50S50Co\n_chemical_formula_sum \"Zn50 S50 Co1\"\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4391 0.9270 0.8954 1.0000\n Zn Zn2 1.0000 0.3837 0.2728 0.1907 1.0000\n Zn Zn3 1.0000 0.7397 0.2014 0.9349 1.0000\n Zn Zn4 1.0000 0.5662 0.2800 0.8805 1.0000\n Zn Zn5 1.0000 0.1469 0.1496 0.2029 1.0000\n Zn Zn6 1.0000 0.8430 0.2901 0.6516 1.0000\n Zn Zn7 1.0000 0.5105 0.9140 0.6344 1.0000\n Zn Zn8 1.0000 0.7933 0.1844 0.1504 1.0000\n Zn Zn9 1.0000 0.2777 0.1055 0.7041 1.0000\n Zn Zn10 1.0000 0.5152 0.7175 0.8708 1.0000\n Zn Zn11 1.0000 0.7179 0.4408 0.4941 1.0000\n Zn Zn12 1.0000 0.7339 0.9269 0.0905 1.0000\n Zn Zn13 1.0000 0.8037 0.6196 0.0890 1.0000\n Zn Zn14 1.0000 0.9762 0.0514 0.9888 1.0000\n Zn Zn15 1.0000 0.1928 0.6557 0.0276 1.0000\n Zn Zn16 1.0000 0.6934 0.4495 0.0517 1.0000\n Zn Zn17 1.0000 0.9811 0.1141 0.4616 1.0000\n Zn Zn18 1.0000 0.0615 0.7724 0.2662 1.0000\n Zn Zn19 1.0000 0.9480 0.0242 0.3037 1.0000\n Zn Zn20 1.0000 0.0717 0.9419 0.7202 1.0000\n Zn Zn21 1.0000 0.8936 0.2872 0.8527 1.0000\n Zn Zn22 1.0000 0.5866 0.2982 0.6784 1.0000\n Zn Zn23 1.0000 0.8186 0.4701 0.1994 1.0000\n Zn Zn24 1.0000 0.5943 0.1659 0.4206 1.0000\n Zn Zn25 1.0000 0.2907 0.0827 0.0223 1.0000\n Zn Zn26 1.0000 0.2913 0.7086 0.6751 1.0000\n Zn Zn27 1.0000 0.8352 0.8089 0.8401 1.0000\n Zn Zn28 1.0000 0.5735 0.7912 0.0296 1.0000\n Zn Zn29 1.0000 0.6697 0.0381 0.8970 1.0000\n Zn Zn30 1.0000 0.5224 0.1386 0.7458 1.0000\n Zn Zn31 1.0000 0.3644 0.8682 0.1681 1.0000\n Zn Zn32 1.0000 0.0028 0.3886 0.4418 1.0000\n Zn Zn33 1.0000 0.3869 0.7527 0.4119 1.0000\n Zn Zn34 1.0000 0.2647 0.3102 0.4528 1.0000\n Zn Zn35 1.0000 0.2961 0.0323 0.3600 1.0000\n Zn Zn36 1.0000 0.6111 0.7718 0.2788 1.0000\n Zn Zn37 1.0000 0.5760 0.3839 0.2642 1.0000\n Zn Zn38 1.0000 0.6608 0.7124 0.6639 1.0000\n Zn Zn39 1.0000 0.1739 0.2182 0.6033 1.0000\n Zn Zn40 1.0000 0.4472 0.5021 0.4671 1.0000\n Zn Zn41 1.0000 0.2228 0.4935 0.2764 1.0000\n Zn Zn42 1.0000 0.4718 0.5353 0.7431 1.0000\n Zn Zn43 1.0000 0.2894 0.3659 0.6443 1.0000\n Zn Zn44 1.0000 0.9780 0.5968 0.3537 1.0000\n Zn Zn45 1.0000 0.9288 0.1349 0.7365 1.0000\n Zn Zn46 1.0000 0.1429 0.7735 0.8900 1.0000\n Zn Zn47 1.0000 0.0145 0.6222 0.9917 1.0000\n Zn Zn48 1.0000 0.8141 0.5117 0.8038 1.0000\n Zn Zn49 1.0000 0.2125 0.4112 0.9947 1.0000\n Zn Zn50 1.0000 0.8268 0.8941 0.5344 1.0000\n S S1 1.0000 0.6283 0.0089 0.7145 1.0000\n S S2 1.0000 0.0490 0.0214 0.1557 1.0000\n S S3 1.0000 0.4610 0.1588 0.5525 1.0000\n S S4 1.0000 0.9069 0.2104 0.0218 1.0000\n S S5 1.0000 0.0085 0.2620 0.5602 1.0000\n S S6 1.0000 0.2400 0.2463 0.0858 1.0000\n S S7 1.0000 0.3519 0.3975 0.3354 1.0000\n S S8 1.0000 0.7124 0.7638 0.1374 1.0000\n S S9 1.0000 0.7294 0.3290 0.1931 1.0000\n S S10 1.0000 0.7196 0.3798 0.8845 1.0000\n S S11 1.0000 0.4556 0.4067 0.6275 1.0000\n S S12 1.0000 0.6173 0.6006 0.7857 1.0000\n S S13 1.0000 0.5296 0.2211 0.2582 1.0000\n S S14 1.0000 0.3254 0.5812 0.8182 1.0000\n S S15 1.0000 0.3314 0.6289 0.5120 1.0000\n S S16 1.0000 0.7760 0.0370 0.2345 1.0000\n S S17 1.0000 0.4200 0.8133 0.7449 1.0000\n S S18 1.0000 0.2746 0.5344 0.1107 1.0000\n S S19 1.0000 0.1327 0.7824 0.7093 1.0000\n S S20 1.0000 0.8110 0.7732 0.6651 1.0000\n S S21 1.0000 0.0417 0.4495 0.9887 1.0000\n S S22 1.0000 0.6945 0.2701 0.5428 1.0000\n S S23 1.0000 0.0665 0.0780 0.8361 1.0000\n S S24 1.0000 0.1897 0.1657 0.3863 1.0000\n S S25 1.0000 0.4546 0.7414 0.2456 1.0000\n S S26 1.0000 0.2069 0.9319 0.9622 1.0000\n S S27 1.0000 0.5965 0.5119 0.3900 1.0000\n S S28 1.0000 0.9980 0.7560 0.4349 1.0000\n S S29 1.0000 0.4658 0.3501 0.0090 1.0000\n S S30 1.0000 0.8351 0.4634 0.6314 1.0000\n S S31 1.0000 0.9905 0.4193 0.8334 1.0000\n S S32 1.0000 0.8600 0.6485 0.9119 1.0000\n S S33 1.0000 0.5568 0.7726 0.5315 1.0000\n S S34 1.0000 0.8662 0.4720 0.3744 1.0000\n S S35 1.0000 0.2166 0.8088 0.2561 1.0000\n S S36 1.0000 0.1150 0.5061 0.4079 1.0000\n S S37 1.0000 0.5701 0.9715 0.0251 1.0000\n S S38 1.0000 0.8343 0.9486 0.9440 1.0000\n S S39 1.0000 0.2418 0.4537 0.8039 1.0000\n S S40 1.0000 0.6804 0.7869 0.4409 1.0000\n S S41 1.0000 0.5306 0.4674 0.0932 1.0000\n S S42 1.0000 0.3837 0.0885 0.8531 1.0000\n S S43 1.0000 0.2519 0.8710 0.4057 1.0000\n S S44 1.0000 0.3643 0.0344 0.1901 1.0000\n S S45 1.0000 0.6964 0.0269 0.3737 1.0000\n S S46 1.0000 0.3224 0.8311 0.9903 1.0000\n S S47 1.0000 0.9413 0.0039 0.6133 1.0000\n S S48 1.0000 0.8884 0.8481 0.3665 1.0000\n S S49 1.0000 0.3926 0.0230 0.5456 1.0000\n S S50 1.0000 0.9710 0.6617 0.1701 1.0000\n Co Co1 1.0000 0.4242 0.2040 0.6342 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 32 and 36 that are 2.7000 Å from 32 in the cif file.", + "input": "# generated using pymatgen\ndata_Co5(SiN3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co5(SiN3)2\n_chemical_formula_sum 'Co20 Si8 N24'\n_cell_volume 546.2500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3140 0.1101 0.7745 1\n Co Co1 1 0.1860 0.6101 0.7745 1\n Co Co2 1 0.6860 0.8899 0.7745 1\n Co Co3 1 0.8140 0.3899 0.7745 1\n Co Co4 1 0.8899 0.3140 0.2255 1\n Co Co5 1 0.6101 0.8140 0.2255 1\n Co Co6 1 0.1101 0.6860 0.2255 1\n Co Co7 1 0.3899 0.1860 0.2255 1\n Co Co8 1 0.5000 0.0000 -0.0000 1\n Co Co9 1 0.0000 0.5000 0.0000 1\n Co Co10 1 0.4108 0.4234 0.6963 1\n Co Co11 1 0.0892 0.9234 0.6963 1\n Co Co12 1 0.5892 0.5766 0.6963 1\n Co Co13 1 0.9108 0.0766 0.6963 1\n Co Co14 1 0.5766 0.4108 0.3037 1\n Co Co15 1 0.9234 0.9108 0.3037 1\n Co Co16 1 0.4234 0.5892 0.3037 1\n Co Co17 1 0.0766 0.0892 0.3037 1\n Co Co18 1 0.5000 0.0000 0.5000 1\n Co Co19 1 -0.0000 0.5000 0.5000 1\n Si Si20 1 0.6159 0.2345 0.7598 1\n Si Si21 1 0.8841 0.7345 0.7598 1\n Si Si22 1 0.3841 0.7655 0.7598 1\n Si Si23 1 0.1159 0.2655 0.7598 1\n Si Si24 1 0.7655 0.6159 0.2402 1\n Si Si25 1 0.7345 0.1159 0.2402 1\n Si Si26 1 0.2345 0.3841 0.2402 1\n Si Si27 1 0.2655 0.8841 0.2402 1\n N N28 1 0.4726 0.1774 0.8980 1\n N N29 1 0.0274 0.6774 0.8980 1\n N N30 1 0.5274 0.8226 0.8980 1\n N N31 1 0.9726 0.3226 0.8980 1\n N N32 1 0.8226 0.4726 0.1020 1\n N N33 1 0.6774 0.9726 0.1020 1\n N N34 1 0.1774 0.5274 0.1020 1\n N N35 1 0.3226 0.0274 0.1020 1\n N N36 1 0.6341 0.3966 0.6596 1\n N N37 1 0.8659 0.8966 0.6596 1\n N N38 1 0.3659 0.6034 0.6596 1\n N N39 1 0.1341 0.1034 0.6596 1\n N N40 1 0.6034 0.6341 0.3404 1\n N N41 1 0.8966 0.1341 0.3404 1\n N N42 1 0.3966 0.3659 0.3404 1\n N N43 1 0.1034 0.8659 0.3404 1\n N N44 1 0.2294 0.2706 0.0000 1\n N N45 1 0.2706 0.7706 0.0000 1\n N N46 1 0.7706 0.7294 -0.0000 1\n N N47 1 0.7294 0.2294 -0.0000 1\n N N48 1 0.6307 0.1307 0.5000 1\n N N49 1 0.8693 0.6307 0.5000 1\n N N50 1 0.3693 0.8693 0.5000 1\n N N51 1 0.1307 0.3693 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Co20Si8N24Dy\n_chemical_formula_sum \"Co20 Si8 N24 Dy1\"\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3140 0.1101 0.7745 1.0000\n Co Co2 1.0000 0.1860 0.6101 0.7745 1.0000\n Co Co3 1.0000 0.6860 0.8899 0.7745 1.0000\n Co Co4 1.0000 0.8140 0.3899 0.7745 1.0000\n Co Co5 1.0000 0.8899 0.3140 0.2255 1.0000\n Co Co6 1.0000 0.6101 0.8140 0.2255 1.0000\n Co Co7 1.0000 0.1101 0.6860 0.2255 1.0000\n Co Co8 1.0000 0.3899 0.1860 0.2255 1.0000\n Co Co9 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co10 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co11 1.0000 0.4108 0.4234 0.6963 1.0000\n Co Co12 1.0000 0.0892 0.9234 0.6963 1.0000\n Co Co13 1.0000 0.5892 0.5766 0.6963 1.0000\n Co Co14 1.0000 0.9108 0.0766 0.6963 1.0000\n Co Co15 1.0000 0.5766 0.4108 0.3037 1.0000\n Co Co16 1.0000 0.9234 0.9108 0.3037 1.0000\n Co Co17 1.0000 0.4234 0.5892 0.3037 1.0000\n Co Co18 1.0000 0.0766 0.0892 0.3037 1.0000\n Co Co19 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.6159 0.2345 0.7598 1.0000\n Si Si2 1.0000 0.8841 0.7345 0.7598 1.0000\n Si Si3 1.0000 0.3841 0.7655 0.7598 1.0000\n Si Si4 1.0000 0.1159 0.2655 0.7598 1.0000\n Si Si5 1.0000 0.7655 0.6159 0.2402 1.0000\n Si Si6 1.0000 0.7345 0.1159 0.2402 1.0000\n Si Si7 1.0000 0.2345 0.3841 0.2402 1.0000\n Si Si8 1.0000 0.2655 0.8841 0.2402 1.0000\n N N1 1.0000 0.4726 0.1774 0.8980 1.0000\n N N2 1.0000 0.0274 0.6774 0.8980 1.0000\n N N3 1.0000 0.5274 0.8226 0.8980 1.0000\n N N4 1.0000 0.9726 0.3226 0.8980 1.0000\n N N5 1.0000 0.8226 0.4726 0.1020 1.0000\n N N6 1.0000 0.6774 0.9726 0.1020 1.0000\n N N7 1.0000 0.1774 0.5274 0.1020 1.0000\n N N8 1.0000 0.3226 0.0274 0.1020 1.0000\n N N9 1.0000 0.6341 0.3966 0.6596 1.0000\n N N10 1.0000 0.8659 0.8966 0.6596 1.0000\n N N11 1.0000 0.3659 0.6034 0.6596 1.0000\n N N12 1.0000 0.1341 0.1034 0.6596 1.0000\n N N13 1.0000 0.6034 0.6341 0.3404 1.0000\n N N14 1.0000 0.8966 0.1341 0.3404 1.0000\n N N15 1.0000 0.3966 0.3659 0.3404 1.0000\n N N16 1.0000 0.1034 0.8659 0.3404 1.0000\n N N17 1.0000 0.2294 0.2706 0.0000 1.0000\n N N18 1.0000 0.2706 0.7706 0.0000 1.0000\n N N19 1.0000 0.7706 0.7294 0.0000 1.0000\n N N20 1.0000 0.7294 0.2294 0.0000 1.0000\n N N21 1.0000 0.6307 0.1307 0.5000 1.0000\n N N22 1.0000 0.8693 0.6307 0.5000 1.0000\n N N23 1.0000 0.3693 0.8693 0.5000 1.0000\n N N24 1.0000 0.1307 0.3693 0.5000 1.0000\n Dy Dy1 1.0000 0.6794 0.4149 0.5256 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 5 and 9 that are 3.7600 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Li7IrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7IrN4\n_chemical_formula_sum 'Li56 Ir8 N32'\n_cell_volume 937.2807\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3663 0.6337 0.1337 1\n Li Li1 1 0.6337 0.1337 0.3663 1\n Li Li2 1 0.1337 0.3663 0.6337 1\n Li Li3 1 0.8663 0.8663 0.8663 1\n Li Li4 1 0.6337 0.3663 0.8663 1\n Li Li5 1 0.3663 0.8663 0.6337 1\n Li Li6 1 0.8663 0.6337 0.3663 1\n Li Li7 1 0.1337 0.1337 0.1337 1\n Li Li8 1 0.3675 0.6312 0.3842 1\n Li Li9 1 0.6325 0.1312 0.1158 1\n Li Li10 1 0.1325 0.3688 0.8842 1\n Li Li11 1 0.8675 0.8688 0.6158 1\n Li Li12 1 0.3842 0.3675 0.6312 1\n Li Li13 1 0.1158 0.6325 0.1312 1\n Li Li14 1 0.8842 0.1325 0.3688 1\n Li Li15 1 0.6158 0.8675 0.8688 1\n Li Li16 1 0.6312 0.3842 0.3675 1\n Li Li17 1 0.1312 0.1158 0.6325 1\n Li Li18 1 0.3688 0.8842 0.1325 1\n Li Li19 1 0.8688 0.6158 0.8675 1\n Li Li20 1 0.6325 0.3688 0.6158 1\n Li Li21 1 0.3675 0.8688 0.8842 1\n Li Li22 1 0.8675 0.6312 0.1158 1\n Li Li23 1 0.1325 0.1312 0.3842 1\n Li Li24 1 0.6158 0.6325 0.3688 1\n Li Li25 1 0.8842 0.3675 0.8688 1\n Li Li26 1 0.1158 0.8675 0.6312 1\n Li Li27 1 0.3842 0.1325 0.1312 1\n Li Li28 1 0.3688 0.6158 0.6325 1\n Li Li29 1 0.8688 0.8842 0.3675 1\n Li Li30 1 0.6312 0.1158 0.8675 1\n Li Li31 1 0.1312 0.3842 0.1325 1\n Li Li32 1 0.3934 0.8663 0.3824 1\n Li Li33 1 0.6066 0.3663 0.1176 1\n Li Li34 1 0.1066 0.1337 0.8824 1\n Li Li35 1 0.8934 0.6337 0.6176 1\n Li Li36 1 0.3824 0.3934 0.8663 1\n Li Li37 1 0.1176 0.6066 0.3663 1\n Li Li38 1 0.8824 0.1066 0.1337 1\n Li Li39 1 0.6176 0.8934 0.6337 1\n Li Li40 1 0.8663 0.3824 0.3934 1\n Li Li41 1 0.3663 0.1176 0.6066 1\n Li Li42 1 0.1337 0.8824 0.1066 1\n Li Li43 1 0.6337 0.6176 0.8934 1\n Li Li44 1 0.6066 0.1337 0.6176 1\n Li Li45 1 0.3934 0.6337 0.8824 1\n Li Li46 1 0.8934 0.8663 0.1176 1\n Li Li47 1 0.1066 0.3663 0.3824 1\n Li Li48 1 0.6176 0.6066 0.1337 1\n Li Li49 1 0.8824 0.3934 0.6337 1\n Li Li50 1 0.1176 0.8934 0.8663 1\n Li Li51 1 0.3824 0.1066 0.3663 1\n Li Li52 1 0.1337 0.6176 0.6066 1\n Li Li53 1 0.6337 0.8824 0.3934 1\n Li Li54 1 0.8663 0.1176 0.8934 1\n Li Li55 1 0.3663 0.3824 0.1066 1\n Ir Ir56 1 0.1270 0.8730 0.3730 1\n Ir Ir57 1 0.8730 0.3730 0.1270 1\n Ir Ir58 1 0.3730 0.1270 0.8730 1\n Ir Ir59 1 0.6270 0.6270 0.6270 1\n Ir Ir60 1 0.8730 0.1270 0.6270 1\n Ir Ir61 1 0.1270 0.6270 0.8730 1\n Ir Ir62 1 0.6270 0.8730 0.1270 1\n Ir Ir63 1 0.3730 0.3730 0.3730 1\n N N64 1 0.2437 0.7563 0.2563 1\n N N65 1 0.7563 0.2563 0.2437 1\n N N66 1 0.2563 0.2437 0.7563 1\n N N67 1 0.7437 0.7437 0.7437 1\n N N68 1 0.7563 0.2437 0.7437 1\n N N69 1 0.2437 0.7437 0.7563 1\n N N70 1 0.7437 0.7563 0.2437 1\n N N71 1 0.2563 0.2563 0.2563 1\n N N72 1 0.0156 0.9931 0.2538 1\n N N73 1 0.9844 0.4931 0.2462 1\n N N74 1 0.4844 0.0069 0.7538 1\n N N75 1 0.5156 0.5069 0.7462 1\n N N76 1 0.2538 0.0156 0.9931 1\n N N77 1 0.2462 0.9844 0.4931 1\n N N78 1 0.7538 0.4844 0.0069 1\n N N79 1 0.7462 0.5156 0.5069 1\n N N80 1 0.9931 0.2538 0.0156 1\n N N81 1 0.4931 0.2462 0.9844 1\n N N82 1 0.0069 0.7538 0.4844 1\n N N83 1 0.5069 0.7462 0.5156 1\n N N84 1 0.9844 0.0069 0.7462 1\n N N85 1 0.0156 0.5069 0.7538 1\n N N86 1 0.5156 0.9931 0.2462 1\n N N87 1 0.4844 0.4931 0.2538 1\n N N88 1 0.7462 0.9844 0.0069 1\n N N89 1 0.7538 0.0156 0.5069 1\n N N90 1 0.2462 0.5156 0.9931 1\n N N91 1 0.2538 0.4844 0.4931 1\n N N92 1 0.0069 0.7462 0.9844 1\n N N93 1 0.5069 0.7538 0.0156 1\n N N94 1 0.9931 0.2462 0.5156 1\n N N95 1 0.4931 0.2538 0.4844 1\n", + "output": "data_image0\n_chemical_formula_structural Li56Ir8N32Hf\n_chemical_formula_sum \"Li56 Ir8 N32 Hf1\"\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3663 0.6337 0.1337 1.0000\n Li Li2 1.0000 0.6337 0.1337 0.3663 1.0000\n Li Li3 1.0000 0.1337 0.3663 0.6337 1.0000\n Li Li4 1.0000 0.8663 0.8663 0.8663 1.0000\n Li Li5 1.0000 0.6337 0.3663 0.8663 1.0000\n Li Li6 1.0000 0.3663 0.8663 0.6337 1.0000\n Li Li7 1.0000 0.8663 0.6337 0.3663 1.0000\n Li Li8 1.0000 0.1337 0.1337 0.1337 1.0000\n Li Li9 1.0000 0.3675 0.6312 0.3842 1.0000\n Li Li10 1.0000 0.6325 0.1312 0.1158 1.0000\n Li Li11 1.0000 0.1325 0.3688 0.8842 1.0000\n Li Li12 1.0000 0.8675 0.8688 0.6158 1.0000\n Li Li13 1.0000 0.3842 0.3675 0.6312 1.0000\n Li Li14 1.0000 0.1158 0.6325 0.1312 1.0000\n Li Li15 1.0000 0.8842 0.1325 0.3688 1.0000\n Li Li16 1.0000 0.6158 0.8675 0.8688 1.0000\n Li Li17 1.0000 0.6312 0.3842 0.3675 1.0000\n Li Li18 1.0000 0.1312 0.1158 0.6325 1.0000\n Li Li19 1.0000 0.3688 0.8842 0.1325 1.0000\n Li Li20 1.0000 0.8688 0.6158 0.8675 1.0000\n Li Li21 1.0000 0.6325 0.3688 0.6158 1.0000\n Li Li22 1.0000 0.3675 0.8688 0.8842 1.0000\n Li Li23 1.0000 0.8675 0.6312 0.1158 1.0000\n Li Li24 1.0000 0.1325 0.1312 0.3842 1.0000\n Li Li25 1.0000 0.6158 0.6325 0.3688 1.0000\n Li Li26 1.0000 0.8842 0.3675 0.8688 1.0000\n Li Li27 1.0000 0.1158 0.8675 0.6312 1.0000\n Li Li28 1.0000 0.3842 0.1325 0.1312 1.0000\n Li Li29 1.0000 0.3688 0.6158 0.6325 1.0000\n Li Li30 1.0000 0.8688 0.8842 0.3675 1.0000\n Li Li31 1.0000 0.6312 0.1158 0.8675 1.0000\n Li Li32 1.0000 0.1312 0.3842 0.1325 1.0000\n Li Li33 1.0000 0.3934 0.8663 0.3824 1.0000\n Li Li34 1.0000 0.6066 0.3663 0.1176 1.0000\n Li Li35 1.0000 0.1066 0.1337 0.8824 1.0000\n Li Li36 1.0000 0.8934 0.6337 0.6176 1.0000\n Li Li37 1.0000 0.3824 0.3934 0.8663 1.0000\n Li Li38 1.0000 0.1176 0.6066 0.3663 1.0000\n Li Li39 1.0000 0.8824 0.1066 0.1337 1.0000\n Li Li40 1.0000 0.6176 0.8934 0.6337 1.0000\n Li Li41 1.0000 0.8663 0.3824 0.3934 1.0000\n Li Li42 1.0000 0.3663 0.1176 0.6066 1.0000\n Li Li43 1.0000 0.1337 0.8824 0.1066 1.0000\n Li Li44 1.0000 0.6337 0.6176 0.8934 1.0000\n Li Li45 1.0000 0.6066 0.1337 0.6176 1.0000\n Li Li46 1.0000 0.3934 0.6337 0.8824 1.0000\n Li Li47 1.0000 0.8934 0.8663 0.1176 1.0000\n Li Li48 1.0000 0.1066 0.3663 0.3824 1.0000\n Li Li49 1.0000 0.6176 0.6066 0.1337 1.0000\n Li Li50 1.0000 0.8824 0.3934 0.6337 1.0000\n Li Li51 1.0000 0.1176 0.8934 0.8663 1.0000\n Li Li52 1.0000 0.3824 0.1066 0.3663 1.0000\n Li Li53 1.0000 0.1337 0.6176 0.6066 1.0000\n Li Li54 1.0000 0.6337 0.8824 0.3934 1.0000\n Li Li55 1.0000 0.8663 0.1176 0.8934 1.0000\n Li Li56 1.0000 0.3663 0.3824 0.1066 1.0000\n Ir Ir1 1.0000 0.1270 0.8730 0.3730 1.0000\n Ir Ir2 1.0000 0.8730 0.3730 0.1270 1.0000\n Ir Ir3 1.0000 0.3730 0.1270 0.8730 1.0000\n Ir Ir4 1.0000 0.6270 0.6270 0.6270 1.0000\n Ir Ir5 1.0000 0.8730 0.1270 0.6270 1.0000\n Ir Ir6 1.0000 0.1270 0.6270 0.8730 1.0000\n Ir Ir7 1.0000 0.6270 0.8730 0.1270 1.0000\n Ir Ir8 1.0000 0.3730 0.3730 0.3730 1.0000\n N N1 1.0000 0.2437 0.7563 0.2563 1.0000\n N N2 1.0000 0.7563 0.2563 0.2437 1.0000\n N N3 1.0000 0.2563 0.2437 0.7563 1.0000\n N N4 1.0000 0.7437 0.7437 0.7437 1.0000\n N N5 1.0000 0.7563 0.2437 0.7437 1.0000\n N N6 1.0000 0.2437 0.7437 0.7563 1.0000\n N N7 1.0000 0.7437 0.7563 0.2437 1.0000\n N N8 1.0000 0.2563 0.2563 0.2563 1.0000\n N N9 1.0000 0.0156 0.9931 0.2538 1.0000\n N N10 1.0000 0.9844 0.4931 0.2462 1.0000\n N N11 1.0000 0.4844 0.0069 0.7538 1.0000\n N N12 1.0000 0.5156 0.5069 0.7462 1.0000\n N N13 1.0000 0.2538 0.0156 0.9931 1.0000\n N N14 1.0000 0.2462 0.9844 0.4931 1.0000\n N N15 1.0000 0.7538 0.4844 0.0069 1.0000\n N N16 1.0000 0.7462 0.5156 0.5069 1.0000\n N N17 1.0000 0.9931 0.2538 0.0156 1.0000\n N N18 1.0000 0.4931 0.2462 0.9844 1.0000\n N N19 1.0000 0.0069 0.7538 0.4844 1.0000\n N N20 1.0000 0.5069 0.7462 0.5156 1.0000\n N N21 1.0000 0.9844 0.0069 0.7462 1.0000\n N N22 1.0000 0.0156 0.5069 0.7538 1.0000\n N N23 1.0000 0.5156 0.9931 0.2462 1.0000\n N N24 1.0000 0.4844 0.4931 0.2538 1.0000\n N N25 1.0000 0.7462 0.9844 0.0069 1.0000\n N N26 1.0000 0.7538 0.0156 0.5069 1.0000\n N N27 1.0000 0.2462 0.5156 0.9931 1.0000\n N N28 1.0000 0.2538 0.4844 0.4931 1.0000\n N N29 1.0000 0.0069 0.7462 0.9844 1.0000\n N N30 1.0000 0.5069 0.7538 0.0156 1.0000\n N N31 1.0000 0.9931 0.2462 0.5156 1.0000\n N N32 1.0000 0.4931 0.2538 0.4844 1.0000\n Hf Hf1 1.0000 0.4753 0.5652 0.4216 1.0000\n" + }, + { + "action_prompt": "Insert Cm between atoms at indices 19 and 1 that are 1.3900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_NaOsN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsN2\n_chemical_formula_sum 'Na16 Os16 N32'\n_cell_volume 980.3926\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2215 0.9683 0.4415 1\n Na Na1 1 0.7215 0.5317 0.5585 1\n Na Na2 1 0.7785 0.4683 0.0585 1\n Na Na3 1 0.2785 0.0317 0.9415 1\n Na Na4 1 0.7785 0.0317 0.5585 1\n Na Na5 1 0.2785 0.4683 0.4415 1\n Na Na6 1 0.2215 0.5317 0.9415 1\n Na Na7 1 0.7215 0.9683 0.0585 1\n Na Na8 1 0.2773 0.2573 0.3125 1\n Na Na9 1 0.7773 0.2427 0.6875 1\n Na Na10 1 0.7227 0.7573 0.1875 1\n Na Na11 1 0.2227 0.7427 0.8125 1\n Na Na12 1 0.7227 0.7427 0.6875 1\n Na Na13 1 0.2227 0.7573 0.3125 1\n Na Na14 1 0.2773 0.2427 0.8125 1\n Na Na15 1 0.7773 0.2573 0.1875 1\n Os Os16 1 0.6806 0.0211 0.3118 1\n Os Os17 1 0.1806 0.4789 0.6882 1\n Os Os18 1 0.3194 0.5211 0.1882 1\n Os Os19 1 0.8194 0.9789 0.8118 1\n Os Os20 1 0.3194 0.9789 0.6882 1\n Os Os21 1 0.8194 0.5211 0.3118 1\n Os Os22 1 0.6806 0.4789 0.8118 1\n Os Os23 1 0.1806 0.0211 0.1882 1\n Os Os24 1 0.7706 0.2786 0.4355 1\n Os Os25 1 0.2706 0.2214 0.5645 1\n Os Os26 1 0.2294 0.7786 0.0645 1\n Os Os27 1 0.7294 0.7214 0.9355 1\n Os Os28 1 0.2294 0.7214 0.5645 1\n Os Os29 1 0.7294 0.7786 0.4355 1\n Os Os30 1 0.7706 0.2214 0.9355 1\n Os Os31 1 0.2706 0.2786 0.0645 1\n N N32 1 0.0890 0.2627 0.4644 1\n N N33 1 0.5890 0.2373 0.5356 1\n N N34 1 0.9110 0.7627 0.0356 1\n N N35 1 0.4110 0.7373 0.9644 1\n N N36 1 0.9110 0.7373 0.5356 1\n N N37 1 0.4110 0.7627 0.4644 1\n N N38 1 0.0890 0.2373 0.9644 1\n N N39 1 0.5890 0.2627 0.0356 1\n N N40 1 0.7056 0.4393 0.4127 1\n N N41 1 0.2056 0.0607 0.5873 1\n N N42 1 0.2944 0.9393 0.0873 1\n N N43 1 0.7944 0.5607 0.9127 1\n N N44 1 0.2944 0.5607 0.5873 1\n N N45 1 0.7944 0.9393 0.4127 1\n N N46 1 0.7056 0.0607 0.9127 1\n N N47 1 0.2056 0.4393 0.0873 1\n N N48 1 0.6834 0.1833 0.3367 1\n N N49 1 0.1834 0.3167 0.6633 1\n N N50 1 0.3166 0.6833 0.1633 1\n N N51 1 0.8166 0.8167 0.8367 1\n N N52 1 0.3166 0.8167 0.6633 1\n N N53 1 0.8166 0.6833 0.3367 1\n N N54 1 0.6834 0.3167 0.8367 1\n N N55 1 0.1834 0.1833 0.1633 1\n N N56 1 0.6318 0.4791 0.2116 1\n N N57 1 0.1318 0.0209 0.7884 1\n N N58 1 0.3682 0.9791 0.2884 1\n N N59 1 0.8682 0.5209 0.7116 1\n N N60 1 0.3682 0.5209 0.7884 1\n N N61 1 0.8682 0.9791 0.2116 1\n N N62 1 0.6318 0.0209 0.7116 1\n N N63 1 0.1318 0.4791 0.2884 1\n", + "output": "data_image0\n_chemical_formula_structural Na16Os16N32Cm\n_chemical_formula_sum \"Na16 Os16 N32 Cm1\"\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2215 0.9683 0.4415 1.0000\n Na Na2 1.0000 0.7215 0.5317 0.5585 1.0000\n Na Na3 1.0000 0.7785 0.4683 0.0585 1.0000\n Na Na4 1.0000 0.2785 0.0317 0.9415 1.0000\n Na Na5 1.0000 0.7785 0.0317 0.5585 1.0000\n Na Na6 1.0000 0.2785 0.4683 0.4415 1.0000\n Na Na7 1.0000 0.2215 0.5317 0.9415 1.0000\n Na Na8 1.0000 0.7215 0.9683 0.0585 1.0000\n Na Na9 1.0000 0.2773 0.2573 0.3125 1.0000\n Na Na10 1.0000 0.7773 0.2427 0.6875 1.0000\n Na Na11 1.0000 0.7227 0.7573 0.1875 1.0000\n Na Na12 1.0000 0.2227 0.7427 0.8125 1.0000\n Na Na13 1.0000 0.7227 0.7427 0.6875 1.0000\n Na Na14 1.0000 0.2227 0.7573 0.3125 1.0000\n Na Na15 1.0000 0.2773 0.2427 0.8125 1.0000\n Na Na16 1.0000 0.7773 0.2573 0.1875 1.0000\n Os Os1 1.0000 0.6806 0.0211 0.3118 1.0000\n Os Os2 1.0000 0.1806 0.4789 0.6882 1.0000\n Os Os3 1.0000 0.3194 0.5211 0.1882 1.0000\n Os Os4 1.0000 0.8194 0.9789 0.8118 1.0000\n Os Os5 1.0000 0.3194 0.9789 0.6882 1.0000\n Os Os6 1.0000 0.8194 0.5211 0.3118 1.0000\n Os Os7 1.0000 0.6806 0.4789 0.8118 1.0000\n Os Os8 1.0000 0.1806 0.0211 0.1882 1.0000\n Os Os9 1.0000 0.7706 0.2786 0.4355 1.0000\n Os Os10 1.0000 0.2706 0.2214 0.5645 1.0000\n Os Os11 1.0000 0.2294 0.7786 0.0645 1.0000\n Os Os12 1.0000 0.7294 0.7214 0.9355 1.0000\n Os Os13 1.0000 0.2294 0.7214 0.5645 1.0000\n Os Os14 1.0000 0.7294 0.7786 0.4355 1.0000\n Os Os15 1.0000 0.7706 0.2214 0.9355 1.0000\n Os Os16 1.0000 0.2706 0.2786 0.0645 1.0000\n N N1 1.0000 0.0890 0.2627 0.4644 1.0000\n N N2 1.0000 0.5890 0.2373 0.5356 1.0000\n N N3 1.0000 0.9110 0.7627 0.0356 1.0000\n N N4 1.0000 0.4110 0.7373 0.9644 1.0000\n N N5 1.0000 0.9110 0.7373 0.5356 1.0000\n N N6 1.0000 0.4110 0.7627 0.4644 1.0000\n N N7 1.0000 0.0890 0.2373 0.9644 1.0000\n N N8 1.0000 0.5890 0.2627 0.0356 1.0000\n N N9 1.0000 0.7056 0.4393 0.4127 1.0000\n N N10 1.0000 0.2056 0.0607 0.5873 1.0000\n N N11 1.0000 0.2944 0.9393 0.0873 1.0000\n N N12 1.0000 0.7944 0.5607 0.9127 1.0000\n N N13 1.0000 0.2944 0.5607 0.5873 1.0000\n N N14 1.0000 0.7944 0.9393 0.4127 1.0000\n N N15 1.0000 0.7056 0.0607 0.9127 1.0000\n N N16 1.0000 0.2056 0.4393 0.0873 1.0000\n N N17 1.0000 0.6834 0.1833 0.3367 1.0000\n N N18 1.0000 0.1834 0.3167 0.6633 1.0000\n N N19 1.0000 0.3166 0.6833 0.1633 1.0000\n N N20 1.0000 0.8166 0.8167 0.8367 1.0000\n N N21 1.0000 0.3166 0.8167 0.6633 1.0000\n N N22 1.0000 0.8166 0.6833 0.3367 1.0000\n N N23 1.0000 0.6834 0.3167 0.8367 1.0000\n N N24 1.0000 0.1834 0.1833 0.1633 1.0000\n N N25 1.0000 0.6318 0.4791 0.2116 1.0000\n N N26 1.0000 0.1318 0.0209 0.7884 1.0000\n N N27 1.0000 0.3682 0.9791 0.2884 1.0000\n N N28 1.0000 0.8682 0.5209 0.7116 1.0000\n N N29 1.0000 0.3682 0.5209 0.7884 1.0000\n N N30 1.0000 0.8682 0.9791 0.2116 1.0000\n N N31 1.0000 0.6318 0.0209 0.7116 1.0000\n N N32 1.0000 0.1318 0.4791 0.2884 1.0000\n Cm Cm1 1.0000 0.7981 0.8817 0.7567 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 14 and 0 that are 2.6300 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_YAlN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlN2\n_chemical_formula_sum 'Y4 Al4 N8'\n_cell_volume 215.9483\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3678 0.9026 0.7018 1\n Y Y1 1 0.6322 0.4026 0.7982 1\n Y Y2 1 0.6322 0.0974 0.2982 1\n Y Y3 1 0.3678 0.5974 0.2018 1\n Al Al4 1 0.1168 0.3514 0.6056 1\n Al Al5 1 0.8832 0.8514 0.8944 1\n Al Al6 1 0.8832 0.6486 0.3944 1\n Al Al7 1 0.1168 0.1486 0.1056 1\n N N8 1 0.2248 0.8952 0.0324 1\n N N9 1 0.7752 0.3952 0.4676 1\n N N10 1 0.7752 0.1048 0.9676 1\n N N11 1 0.2248 0.6048 0.5324 1\n N N12 1 0.2652 0.3281 0.9510 1\n N N13 1 0.7348 0.8281 0.5490 1\n N N14 1 0.7348 0.6719 0.0490 1\n N N15 1 0.2652 0.1719 0.4510 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Al4N8Og\n_chemical_formula_sum \"Y4 Al4 N8 Og1\"\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3678 0.9026 0.7018 1.0000\n Y Y2 1.0000 0.6322 0.4026 0.7982 1.0000\n Y Y3 1.0000 0.6322 0.0974 0.2982 1.0000\n Y Y4 1.0000 0.3678 0.5974 0.2018 1.0000\n Al Al1 1.0000 0.1168 0.3514 0.6056 1.0000\n Al Al2 1.0000 0.8832 0.8514 0.8944 1.0000\n Al Al3 1.0000 0.8832 0.6486 0.3944 1.0000\n Al Al4 1.0000 0.1168 0.1486 0.1056 1.0000\n N N1 1.0000 0.2248 0.8952 0.0324 1.0000\n N N2 1.0000 0.7752 0.3952 0.4676 1.0000\n N N3 1.0000 0.7752 0.1048 0.9676 1.0000\n N N4 1.0000 0.2248 0.6048 0.5324 1.0000\n N N5 1.0000 0.2652 0.3281 0.9510 1.0000\n N N6 1.0000 0.7348 0.8281 0.5490 1.0000\n N N7 1.0000 0.7348 0.6719 0.0490 1.0000\n N N8 1.0000 0.2652 0.1719 0.4510 1.0000\n Og Og1 1.0000 0.5464 0.7903 0.3840 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 55 and 18 that are 3.6700 Å from 55 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba7TiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba7TiN6\n_chemical_formula_sum 'Ba28 Ti4 N24'\n_cell_volume 1303.5689\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0343 0.7423 0.9801 1\n Ba Ba1 1 0.4657 0.7577 0.4801 1\n Ba Ba2 1 0.5343 0.7577 0.0199 1\n Ba Ba3 1 0.9657 0.7423 0.5199 1\n Ba Ba4 1 0.9657 0.2577 0.0199 1\n Ba Ba5 1 0.5343 0.2423 0.5199 1\n Ba Ba6 1 0.4657 0.2423 0.9801 1\n Ba Ba7 1 0.0343 0.2577 0.4801 1\n Ba Ba8 1 0.2267 0.8364 0.6273 1\n Ba Ba9 1 0.2733 0.6636 0.1273 1\n Ba Ba10 1 0.7267 0.6636 0.3727 1\n Ba Ba11 1 0.7733 0.8364 0.8727 1\n Ba Ba12 1 0.7733 0.1636 0.3727 1\n Ba Ba13 1 0.7267 0.3364 0.8727 1\n Ba Ba14 1 0.2733 0.3364 0.6273 1\n Ba Ba15 1 0.2267 0.1636 0.1273 1\n Ba Ba16 1 0.2873 0.5979 0.8743 1\n Ba Ba17 1 0.2127 0.9021 0.3743 1\n Ba Ba18 1 0.7873 0.9021 0.1257 1\n Ba Ba19 1 0.7127 0.5979 0.6257 1\n Ba Ba20 1 0.7127 0.4021 0.1257 1\n Ba Ba21 1 0.7873 0.0979 0.6257 1\n Ba Ba22 1 0.2127 0.0979 0.8743 1\n Ba Ba23 1 0.2873 0.4021 0.3743 1\n Ba Ba24 1 0.0000 0.4294 0.7500 1\n Ba Ba25 1 0.5000 0.0706 0.2500 1\n Ba Ba26 1 0.0000 0.5706 0.2500 1\n Ba Ba27 1 0.5000 0.9294 0.7500 1\n Ti Ti28 1 0.0000 0.9231 0.7500 1\n Ti Ti29 1 0.5000 0.5769 0.2500 1\n Ti Ti30 1 0.0000 0.0769 0.2500 1\n Ti Ti31 1 0.5000 0.4231 0.7500 1\n N N32 1 0.1170 0.7566 0.7903 1\n N N33 1 0.3830 0.7434 0.2903 1\n N N34 1 0.6170 0.7434 0.2097 1\n N N35 1 0.8830 0.7566 0.7097 1\n N N36 1 0.8830 0.2434 0.2097 1\n N N37 1 0.6170 0.2566 0.7097 1\n N N38 1 0.3830 0.2566 0.7903 1\n N N39 1 0.1170 0.2434 0.2903 1\n N N40 1 0.1628 0.6020 0.4983 1\n N N41 1 0.3372 0.8980 0.9983 1\n N N42 1 0.6628 0.8980 0.5017 1\n N N43 1 0.8372 0.6020 0.0017 1\n N N44 1 0.8372 0.3980 0.5017 1\n N N45 1 0.6628 0.1020 0.0017 1\n N N46 1 0.3372 0.1020 0.4983 1\n N N47 1 0.1628 0.3980 0.9983 1\n N N48 1 0.4483 0.5804 0.6495 1\n N N49 1 0.0517 0.9196 0.1495 1\n N N50 1 0.9483 0.9196 0.3505 1\n N N51 1 0.5517 0.5804 0.8505 1\n N N52 1 0.5517 0.4196 0.3505 1\n N N53 1 0.9483 0.0804 0.8505 1\n N N54 1 0.0517 0.0804 0.6495 1\n N N55 1 0.4483 0.4196 0.1495 1\n", + "output": "data_image0\n_chemical_formula_structural Ba28Ti4N24He\n_chemical_formula_sum \"Ba28 Ti4 N24 He1\"\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0343 0.7423 0.9801 1.0000\n Ba Ba2 1.0000 0.4657 0.7577 0.4801 1.0000\n Ba Ba3 1.0000 0.5343 0.7577 0.0199 1.0000\n Ba Ba4 1.0000 0.9657 0.7423 0.5199 1.0000\n Ba Ba5 1.0000 0.9657 0.2577 0.0199 1.0000\n Ba Ba6 1.0000 0.5343 0.2423 0.5199 1.0000\n Ba Ba7 1.0000 0.4657 0.2423 0.9801 1.0000\n Ba Ba8 1.0000 0.0343 0.2577 0.4801 1.0000\n Ba Ba9 1.0000 0.2267 0.8364 0.6273 1.0000\n Ba Ba10 1.0000 0.2733 0.6636 0.1273 1.0000\n Ba Ba11 1.0000 0.7267 0.6636 0.3727 1.0000\n Ba Ba12 1.0000 0.7733 0.8364 0.8727 1.0000\n Ba Ba13 1.0000 0.7733 0.1636 0.3727 1.0000\n Ba Ba14 1.0000 0.7267 0.3364 0.8727 1.0000\n Ba Ba15 1.0000 0.2733 0.3364 0.6273 1.0000\n Ba Ba16 1.0000 0.2267 0.1636 0.1273 1.0000\n Ba Ba17 1.0000 0.2873 0.5979 0.8743 1.0000\n Ba Ba18 1.0000 0.2126 0.9021 0.3743 1.0000\n Ba Ba19 1.0000 0.7873 0.9021 0.1257 1.0000\n Ba Ba20 1.0000 0.7127 0.5979 0.6257 1.0000\n Ba Ba21 1.0000 0.7127 0.4021 0.1257 1.0000\n Ba Ba22 1.0000 0.7873 0.0979 0.6257 1.0000\n Ba Ba23 1.0000 0.2126 0.0979 0.8743 1.0000\n Ba Ba24 1.0000 0.2873 0.4021 0.3743 1.0000\n Ba Ba25 1.0000 0.0000 0.4294 0.7500 1.0000\n Ba Ba26 1.0000 0.5000 0.0706 0.2500 1.0000\n Ba Ba27 1.0000 0.0000 0.5706 0.2500 1.0000\n Ba Ba28 1.0000 0.5000 0.9294 0.7500 1.0000\n Ti Ti1 1.0000 0.0000 0.9231 0.7500 1.0000\n Ti Ti2 1.0000 0.5000 0.5769 0.2500 1.0000\n Ti Ti3 1.0000 0.0000 0.0769 0.2500 1.0000\n Ti Ti4 1.0000 0.5000 0.4231 0.7500 1.0000\n N N1 1.0000 0.1170 0.7566 0.7903 1.0000\n N N2 1.0000 0.3830 0.7434 0.2903 1.0000\n N N3 1.0000 0.6170 0.7434 0.2097 1.0000\n N N4 1.0000 0.8830 0.7566 0.7097 1.0000\n N N5 1.0000 0.8830 0.2434 0.2097 1.0000\n N N6 1.0000 0.6170 0.2566 0.7097 1.0000\n N N7 1.0000 0.3830 0.2566 0.7903 1.0000\n N N8 1.0000 0.1170 0.2434 0.2903 1.0000\n N N9 1.0000 0.1628 0.6020 0.4983 1.0000\n N N10 1.0000 0.3372 0.8980 0.9983 1.0000\n N N11 1.0000 0.6628 0.8980 0.5017 1.0000\n N N12 1.0000 0.8372 0.6020 0.0017 1.0000\n N N13 1.0000 0.8372 0.3980 0.5017 1.0000\n N N14 1.0000 0.6628 0.1020 0.0017 1.0000\n N N15 1.0000 0.3372 0.1020 0.4983 1.0000\n N N16 1.0000 0.1628 0.3980 0.9983 1.0000\n N N17 1.0000 0.4483 0.5804 0.6495 1.0000\n N N18 1.0000 0.0517 0.9196 0.1495 1.0000\n N N19 1.0000 0.9483 0.9196 0.3505 1.0000\n N N20 1.0000 0.5517 0.5804 0.8505 1.0000\n N N21 1.0000 0.5517 0.4196 0.3505 1.0000\n N N22 1.0000 0.9483 0.0804 0.8505 1.0000\n N N23 1.0000 0.0517 0.0804 0.6495 1.0000\n N N24 1.0000 0.4483 0.4196 0.1495 1.0000\n He He1 1.0000 0.6752 0.7425 0.1336 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 20 and 1 that are 4.2500 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca7SeN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7SeN6\n_chemical_formula_sum 'Ca28 Se4 N24'\n_cell_volume 970.7823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0604 0.7065 0.0012 1\n Ca Ca1 1 0.4396 0.7935 0.5012 1\n Ca Ca2 1 0.5604 0.7935 0.9988 1\n Ca Ca3 1 0.9396 0.7065 0.4988 1\n Ca Ca4 1 0.9396 0.2935 0.9988 1\n Ca Ca5 1 0.5604 0.2065 0.4988 1\n Ca Ca6 1 0.4396 0.2065 0.0012 1\n Ca Ca7 1 0.0604 0.2935 0.5012 1\n Ca Ca8 1 0.2204 0.8906 0.6537 1\n Ca Ca9 1 0.2796 0.6094 0.1537 1\n Ca Ca10 1 0.7204 0.6094 0.3463 1\n Ca Ca11 1 0.7796 0.8906 0.8463 1\n Ca Ca12 1 0.7796 0.1094 0.3463 1\n Ca Ca13 1 0.7204 0.3906 0.8463 1\n Ca Ca14 1 0.2796 0.3906 0.6537 1\n Ca Ca15 1 0.2204 0.1094 0.1537 1\n Ca Ca16 1 0.3041 0.6589 0.8867 1\n Ca Ca17 1 0.1959 0.8411 0.3867 1\n Ca Ca18 1 0.8041 0.8411 0.1133 1\n Ca Ca19 1 0.6959 0.6589 0.6133 1\n Ca Ca20 1 0.6959 0.3411 0.1133 1\n Ca Ca21 1 0.8041 0.1589 0.6133 1\n Ca Ca22 1 0.1959 0.1589 0.8867 1\n Ca Ca23 1 0.3041 0.3411 0.3867 1\n Ca Ca24 1 0.0000 0.5653 0.7500 1\n Ca Ca25 1 0.5000 0.9347 0.2500 1\n Ca Ca26 1 0.0000 0.4347 0.2500 1\n Ca Ca27 1 0.5000 0.0653 0.7500 1\n Se Se28 1 0.0000 0.0499 0.7500 1\n Se Se29 1 0.5000 0.4501 0.2500 1\n Se Se30 1 0.0000 0.9501 0.2500 1\n Se Se31 1 0.5000 0.5499 0.7500 1\n N N32 1 0.1405 0.8010 0.8335 1\n N N33 1 0.3595 0.6990 0.3335 1\n N N34 1 0.6405 0.6990 0.1665 1\n N N35 1 0.8595 0.8010 0.6665 1\n N N36 1 0.8595 0.1990 0.1665 1\n N N37 1 0.6405 0.3010 0.6665 1\n N N38 1 0.3595 0.3010 0.8335 1\n N N39 1 0.1405 0.1990 0.3335 1\n N N40 1 0.1319 0.6437 0.5372 1\n N N41 1 0.3681 0.8563 0.0372 1\n N N42 1 0.6319 0.8563 0.4628 1\n N N43 1 0.8681 0.6437 0.9628 1\n N N44 1 0.8681 0.3563 0.4628 1\n N N45 1 0.6319 0.1437 0.9628 1\n N N46 1 0.3681 0.1437 0.5372 1\n N N47 1 0.1319 0.3563 0.0372 1\n N N48 1 0.3938 0.7236 0.6966 1\n N N49 1 0.1062 0.7764 0.1966 1\n N N50 1 0.8938 0.7764 0.3034 1\n N N51 1 0.6062 0.7236 0.8034 1\n N N52 1 0.6062 0.2764 0.3034 1\n N N53 1 0.8938 0.2236 0.8034 1\n N N54 1 0.1062 0.2236 0.6966 1\n N N55 1 0.3938 0.2764 0.1966 1\n", + "output": "data_image0\n_chemical_formula_structural Ca28Se4N24He\n_chemical_formula_sum \"Ca28 Se4 N24 He1\"\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0604 0.7065 0.0012 1.0000\n Ca Ca2 1.0000 0.4396 0.7935 0.5012 1.0000\n Ca Ca3 1.0000 0.5604 0.7935 0.9988 1.0000\n Ca Ca4 1.0000 0.9396 0.7065 0.4988 1.0000\n Ca Ca5 1.0000 0.9396 0.2935 0.9988 1.0000\n Ca Ca6 1.0000 0.5604 0.2065 0.4988 1.0000\n Ca Ca7 1.0000 0.4396 0.2065 0.0012 1.0000\n Ca Ca8 1.0000 0.0604 0.2935 0.5012 1.0000\n Ca Ca9 1.0000 0.2204 0.8906 0.6537 1.0000\n Ca Ca10 1.0000 0.2796 0.6094 0.1537 1.0000\n Ca Ca11 1.0000 0.7204 0.6094 0.3463 1.0000\n Ca Ca12 1.0000 0.7796 0.8906 0.8463 1.0000\n Ca Ca13 1.0000 0.7796 0.1094 0.3463 1.0000\n Ca Ca14 1.0000 0.7204 0.3906 0.8463 1.0000\n Ca Ca15 1.0000 0.2796 0.3906 0.6537 1.0000\n Ca Ca16 1.0000 0.2204 0.1094 0.1537 1.0000\n Ca Ca17 1.0000 0.3041 0.6589 0.8867 1.0000\n Ca Ca18 1.0000 0.1959 0.8411 0.3867 1.0000\n Ca Ca19 1.0000 0.8041 0.8411 0.1133 1.0000\n Ca Ca20 1.0000 0.6959 0.6589 0.6133 1.0000\n Ca Ca21 1.0000 0.6959 0.3411 0.1133 1.0000\n Ca Ca22 1.0000 0.8041 0.1589 0.6133 1.0000\n Ca Ca23 1.0000 0.1959 0.1589 0.8867 1.0000\n Ca Ca24 1.0000 0.3041 0.3411 0.3867 1.0000\n Ca Ca25 1.0000 0.0000 0.5653 0.7500 1.0000\n Ca Ca26 1.0000 0.5000 0.9347 0.2500 1.0000\n Ca Ca27 1.0000 0.0000 0.4347 0.2500 1.0000\n Ca Ca28 1.0000 0.5000 0.0653 0.7500 1.0000\n Se Se1 1.0000 0.0000 0.0499 0.7500 1.0000\n Se Se2 1.0000 0.5000 0.4501 0.2500 1.0000\n Se Se3 1.0000 0.0000 0.9501 0.2500 1.0000\n Se Se4 1.0000 0.5000 0.5499 0.7500 1.0000\n N N1 1.0000 0.1405 0.8010 0.8335 1.0000\n N N2 1.0000 0.3595 0.6990 0.3335 1.0000\n N N3 1.0000 0.6405 0.6990 0.1665 1.0000\n N N4 1.0000 0.8595 0.8010 0.6665 1.0000\n N N5 1.0000 0.8595 0.1990 0.1665 1.0000\n N N6 1.0000 0.6405 0.3010 0.6665 1.0000\n N N7 1.0000 0.3595 0.3010 0.8335 1.0000\n N N8 1.0000 0.1405 0.1990 0.3335 1.0000\n N N9 1.0000 0.1319 0.6437 0.5372 1.0000\n N N10 1.0000 0.3681 0.8563 0.0372 1.0000\n N N11 1.0000 0.6319 0.8563 0.4628 1.0000\n N N12 1.0000 0.8681 0.6437 0.9628 1.0000\n N N13 1.0000 0.8681 0.3563 0.4628 1.0000\n N N14 1.0000 0.6319 0.1437 0.9628 1.0000\n N N15 1.0000 0.3681 0.1437 0.5372 1.0000\n N N16 1.0000 0.1319 0.3563 0.0372 1.0000\n N N17 1.0000 0.3938 0.7236 0.6966 1.0000\n N N18 1.0000 0.1062 0.7764 0.1966 1.0000\n N N19 1.0000 0.8938 0.7764 0.3034 1.0000\n N N20 1.0000 0.6062 0.7236 0.8034 1.0000\n N N21 1.0000 0.6062 0.2764 0.3034 1.0000\n N N22 1.0000 0.8938 0.2236 0.8034 1.0000\n N N23 1.0000 0.1062 0.2236 0.6966 1.0000\n N N24 1.0000 0.3938 0.2764 0.1966 1.0000\n He He1 1.0000 0.5269 0.6394 0.3691 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 8 and 6 that are 0.6900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba4CoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CoN4\n_chemical_formula_sum 'Ba8 Co2 N8'\n_cell_volume 412.4224\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8111 0.6073 0.1574 1\n Ba Ba1 1 0.1889 0.3927 0.8426 1\n Ba Ba2 1 0.6793 0.1734 0.0306 1\n Ba Ba3 1 0.3207 0.8266 0.9694 1\n Ba Ba4 1 0.7725 0.4360 0.6503 1\n Ba Ba5 1 0.2275 0.5640 0.3497 1\n Ba Ba6 1 0.2435 0.9403 0.5503 1\n Ba Ba7 1 0.7565 0.0597 0.4497 1\n Co Co8 1 0.8167 0.8157 0.7856 1\n Co Co9 1 0.1833 0.1843 0.2144 1\n N N10 1 0.9748 0.7281 0.6023 1\n N N11 1 0.0252 0.2719 0.3977 1\n N N12 1 0.9911 0.8455 0.8633 1\n N N13 1 0.0089 0.1545 0.1367 1\n N N14 1 0.7432 0.5804 0.9005 1\n N N15 1 0.2568 0.4196 0.0995 1\n N N16 1 0.3899 0.9486 0.2318 1\n N N17 1 0.6101 0.0514 0.7682 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Co2N8Ds\n_chemical_formula_sum \"Ba8 Co2 N8 Ds1\"\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8111 0.6073 0.1574 1.0000\n Ba Ba2 1.0000 0.1889 0.3927 0.8426 1.0000\n Ba Ba3 1.0000 0.6793 0.1734 0.0306 1.0000\n Ba Ba4 1.0000 0.3207 0.8266 0.9694 1.0000\n Ba Ba5 1.0000 0.7725 0.4360 0.6503 1.0000\n Ba Ba6 1.0000 0.2275 0.5640 0.3497 1.0000\n Ba Ba7 1.0000 0.2435 0.9403 0.5503 1.0000\n Ba Ba8 1.0000 0.7565 0.0597 0.4497 1.0000\n Co Co1 1.0000 0.8167 0.8157 0.7856 1.0000\n Co Co2 1.0000 0.1833 0.1843 0.2144 1.0000\n N N1 1.0000 0.9748 0.7281 0.6023 1.0000\n N N2 1.0000 0.0252 0.2719 0.3977 1.0000\n N N3 1.0000 0.9911 0.8455 0.8633 1.0000\n N N4 1.0000 0.0089 0.1545 0.1367 1.0000\n N N5 1.0000 0.7432 0.5804 0.9005 1.0000\n N N6 1.0000 0.2568 0.4196 0.0995 1.0000\n N N7 1.0000 0.3899 0.9486 0.2318 1.0000\n N N8 1.0000 0.6101 0.0514 0.7682 1.0000\n Ds Ds1 1.0000 0.7414 0.8320 0.7547 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 14 and 21 that are 3.5200 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca3(TaN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3(TaN2)2\n_chemical_formula_sum 'Ca12 Ta8 N16'\n_cell_volume 597.0017\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6163 0.1533 0.4257 1\n Ca Ca1 1 0.8837 0.8467 0.4257 1\n Ca Ca2 1 0.6163 0.3467 0.0743 1\n Ca Ca3 1 0.8837 0.6533 0.0743 1\n Ca Ca4 1 0.3837 0.8467 0.5743 1\n Ca Ca5 1 0.1163 0.1533 0.5743 1\n Ca Ca6 1 0.3837 0.6533 0.9257 1\n Ca Ca7 1 0.1163 0.3467 0.9257 1\n Ca Ca8 1 0.7500 0.5000 0.3912 1\n Ca Ca9 1 0.7500 0.0000 0.1088 1\n Ca Ca10 1 0.2500 0.5000 0.6088 1\n Ca Ca11 1 0.2500 0.0000 0.8912 1\n Ta Ta12 1 0.7500 0.5000 0.7272 1\n Ta Ta13 1 0.7500 0.0000 0.7728 1\n Ta Ta14 1 0.2500 0.5000 0.2728 1\n Ta Ta15 1 0.2500 0.0000 0.2272 1\n Ta Ta16 1 0.5748 0.2500 0.7500 1\n Ta Ta17 1 0.9252 0.7500 0.7500 1\n Ta Ta18 1 0.4252 0.7500 0.2500 1\n Ta Ta19 1 0.0748 0.2500 0.2500 1\n N N20 1 0.7670 0.3401 0.6042 1\n N N21 1 0.7330 0.6599 0.6042 1\n N N22 1 0.7670 0.1599 0.8958 1\n N N23 1 0.7330 0.8401 0.8958 1\n N N24 1 0.2330 0.6599 0.3958 1\n N N25 1 0.2670 0.3401 0.3958 1\n N N26 1 0.2330 0.8401 0.1042 1\n N N27 1 0.2670 0.1599 0.1042 1\n N N28 1 0.4866 0.4329 0.8361 1\n N N29 1 0.0134 0.5671 0.8361 1\n N N30 1 0.4866 0.0671 0.6639 1\n N N31 1 0.0134 0.9329 0.6639 1\n N N32 1 0.5134 0.5671 0.1639 1\n N N33 1 0.9866 0.4329 0.1639 1\n N N34 1 0.5134 0.9329 0.3361 1\n N N35 1 0.9866 0.0671 0.3361 1\n", + "output": "data_image0\n_chemical_formula_structural Ca12Ta8N16Pt\n_chemical_formula_sum \"Ca12 Ta8 N16 Pt1\"\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6163 0.1533 0.4257 1.0000\n Ca Ca2 1.0000 0.8837 0.8467 0.4257 1.0000\n Ca Ca3 1.0000 0.6163 0.3467 0.0743 1.0000\n Ca Ca4 1.0000 0.8837 0.6533 0.0743 1.0000\n Ca Ca5 1.0000 0.3837 0.8467 0.5743 1.0000\n Ca Ca6 1.0000 0.1163 0.1533 0.5743 1.0000\n Ca Ca7 1.0000 0.3837 0.6533 0.9257 1.0000\n Ca Ca8 1.0000 0.1163 0.3467 0.9257 1.0000\n Ca Ca9 1.0000 0.7500 0.5000 0.3912 1.0000\n Ca Ca10 1.0000 0.7500 0.0000 0.1088 1.0000\n Ca Ca11 1.0000 0.2500 0.5000 0.6088 1.0000\n Ca Ca12 1.0000 0.2500 0.0000 0.8912 1.0000\n Ta Ta1 1.0000 0.7500 0.5000 0.7272 1.0000\n Ta Ta2 1.0000 0.7500 0.0000 0.7728 1.0000\n Ta Ta3 1.0000 0.2500 0.5000 0.2728 1.0000\n Ta Ta4 1.0000 0.2500 0.0000 0.2272 1.0000\n Ta Ta5 1.0000 0.5748 0.2500 0.7500 1.0000\n Ta Ta6 1.0000 0.9252 0.7500 0.7500 1.0000\n Ta Ta7 1.0000 0.4252 0.7500 0.2500 1.0000\n Ta Ta8 1.0000 0.0748 0.2500 0.2500 1.0000\n N N1 1.0000 0.7670 0.3401 0.6042 1.0000\n N N2 1.0000 0.7330 0.6599 0.6042 1.0000\n N N3 1.0000 0.7670 0.1599 0.8958 1.0000\n N N4 1.0000 0.7330 0.8401 0.8958 1.0000\n N N5 1.0000 0.2330 0.6599 0.3958 1.0000\n N N6 1.0000 0.2670 0.3401 0.3958 1.0000\n N N7 1.0000 0.2330 0.8401 0.1042 1.0000\n N N8 1.0000 0.2670 0.1599 0.1042 1.0000\n N N9 1.0000 0.4866 0.4329 0.8361 1.0000\n N N10 1.0000 0.0134 0.5671 0.8361 1.0000\n N N11 1.0000 0.4866 0.0671 0.6639 1.0000\n N N12 1.0000 0.0134 0.9329 0.6639 1.0000\n N N13 1.0000 0.5134 0.5671 0.1639 1.0000\n N N14 1.0000 0.9866 0.4329 0.1639 1.0000\n N N15 1.0000 0.5134 0.9329 0.3361 1.0000\n N N16 1.0000 0.9866 0.0671 0.3361 1.0000\n Pt Pt1 1.0000 0.6184 0.6219 0.5255 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 20 and 50 that are 6.1400 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu9As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9As4\n_chemical_formula_sum 'Cu36 As16'\n_cell_volume 726.7095\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.3290 0.6710 0.6710 1\n Cu Cu1 1 0.6436 0.0000 0.0000 1\n Cu Cu2 1 0.0000 0.0000 0.3564 1\n Cu Cu3 1 0.0000 0.0000 0.6436 1\n Cu Cu4 1 0.0000 0.6436 0.0000 1\n Cu Cu5 1 0.0000 0.3564 0.0000 1\n Cu Cu6 1 0.8535 0.5000 0.5000 1\n Cu Cu7 1 0.1465 0.5000 0.5000 1\n Cu Cu8 1 0.5000 0.5000 0.8535 1\n Cu Cu9 1 0.5000 0.5000 0.1465 1\n Cu Cu10 1 0.3564 0.0000 0.0000 1\n Cu Cu11 1 0.5000 0.8535 0.5000 1\n Cu Cu12 1 0.3202 0.3202 0.0278 1\n Cu Cu13 1 0.6798 0.0278 0.6798 1\n Cu Cu14 1 0.6798 0.9722 0.3202 1\n Cu Cu15 1 0.9722 0.6798 0.3202 1\n Cu Cu16 1 0.0278 0.6798 0.6798 1\n Cu Cu17 1 0.3202 0.6798 0.9722 1\n Cu Cu18 1 0.6798 0.3202 0.9722 1\n Cu Cu19 1 0.0278 0.3202 0.3202 1\n Cu Cu20 1 0.3202 0.0278 0.3202 1\n Cu Cu21 1 0.9722 0.3202 0.6798 1\n Cu Cu22 1 0.3202 0.9722 0.6798 1\n Cu Cu23 1 0.6798 0.6798 0.0278 1\n Cu Cu24 1 0.6710 0.6710 0.3290 1\n Cu Cu25 1 0.6710 0.3290 0.6710 1\n Cu Cu26 1 0.3290 0.3290 0.3290 1\n Cu Cu27 1 0.8304 0.1696 0.1696 1\n Cu Cu28 1 0.1696 0.1696 0.8304 1\n Cu Cu29 1 0.1696 0.8304 0.1696 1\n Cu Cu30 1 0.8304 0.8304 0.8304 1\n Cu Cu31 1 0.6021 0.3979 0.3979 1\n Cu Cu32 1 0.3979 0.3979 0.6021 1\n Cu Cu33 1 0.3979 0.6021 0.3979 1\n Cu Cu34 1 0.6021 0.6021 0.6021 1\n Cu Cu35 1 0.5000 0.1465 0.5000 1\n As As36 1 0.1274 0.1274 0.1274 1\n As As37 1 0.8726 0.1274 0.8726 1\n As As38 1 0.8726 0.8726 0.1274 1\n As As39 1 0.1274 0.8726 0.8726 1\n As As40 1 0.8062 0.4673 0.1938 1\n As As41 1 0.4673 0.8062 0.1938 1\n As As42 1 0.8062 0.5327 0.8062 1\n As As43 1 0.5327 0.8062 0.8062 1\n As As44 1 0.1938 0.8062 0.4673 1\n As As45 1 0.8062 0.1938 0.4673 1\n As As46 1 0.5327 0.1938 0.1938 1\n As As47 1 0.4673 0.1938 0.8062 1\n As As48 1 0.1938 0.4673 0.8062 1\n As As49 1 0.1938 0.5327 0.1938 1\n As As50 1 0.8062 0.8062 0.5327 1\n As As51 1 0.1938 0.1938 0.5327 1\n", + "output": "data_image0\n_chemical_formula_structural Cu36As16Zr\n_chemical_formula_sum \"Cu36 As16 Zr1\"\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.3290 0.6710 0.6710 1.0000\n Cu Cu2 1.0000 0.6436 0.0000 0.0000 1.0000\n Cu Cu3 1.0000 0.0000 0.0000 0.3564 1.0000\n Cu Cu4 1.0000 0.0000 0.0000 0.6436 1.0000\n Cu Cu5 1.0000 0.0000 0.6436 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.3564 0.0000 1.0000\n Cu Cu7 1.0000 0.8535 0.5000 0.5000 1.0000\n Cu Cu8 1.0000 0.1465 0.5000 0.5000 1.0000\n Cu Cu9 1.0000 0.5000 0.5000 0.8535 1.0000\n Cu Cu10 1.0000 0.5000 0.5000 0.1465 1.0000\n Cu Cu11 1.0000 0.3564 0.0000 0.0000 1.0000\n Cu Cu12 1.0000 0.5000 0.8535 0.5000 1.0000\n Cu Cu13 1.0000 0.3202 0.3202 0.0278 1.0000\n Cu Cu14 1.0000 0.6798 0.0278 0.6798 1.0000\n Cu Cu15 1.0000 0.6798 0.9722 0.3202 1.0000\n Cu Cu16 1.0000 0.9722 0.6798 0.3202 1.0000\n Cu Cu17 1.0000 0.0278 0.6798 0.6798 1.0000\n Cu Cu18 1.0000 0.3202 0.6798 0.9722 1.0000\n Cu Cu19 1.0000 0.6798 0.3202 0.9722 1.0000\n Cu Cu20 1.0000 0.0278 0.3202 0.3202 1.0000\n Cu Cu21 1.0000 0.3202 0.0278 0.3202 1.0000\n Cu Cu22 1.0000 0.9722 0.3202 0.6798 1.0000\n Cu Cu23 1.0000 0.3202 0.9722 0.6798 1.0000\n Cu Cu24 1.0000 0.6798 0.6798 0.0278 1.0000\n Cu Cu25 1.0000 0.6710 0.6710 0.3290 1.0000\n Cu Cu26 1.0000 0.6710 0.3290 0.6710 1.0000\n Cu Cu27 1.0000 0.3290 0.3290 0.3290 1.0000\n Cu Cu28 1.0000 0.8304 0.1696 0.1696 1.0000\n Cu Cu29 1.0000 0.1696 0.1696 0.8304 1.0000\n Cu Cu30 1.0000 0.1696 0.8304 0.1696 1.0000\n Cu Cu31 1.0000 0.8304 0.8304 0.8304 1.0000\n Cu Cu32 1.0000 0.6021 0.3979 0.3979 1.0000\n Cu Cu33 1.0000 0.3979 0.3979 0.6021 1.0000\n Cu Cu34 1.0000 0.3979 0.6021 0.3979 1.0000\n Cu Cu35 1.0000 0.6021 0.6021 0.6021 1.0000\n Cu Cu36 1.0000 0.5000 0.1465 0.5000 1.0000\n As As1 1.0000 0.1274 0.1274 0.1274 1.0000\n As As2 1.0000 0.8726 0.1274 0.8726 1.0000\n As As3 1.0000 0.8726 0.8726 0.1274 1.0000\n As As4 1.0000 0.1274 0.8726 0.8726 1.0000\n As As5 1.0000 0.8062 0.4673 0.1938 1.0000\n As As6 1.0000 0.4673 0.8062 0.1938 1.0000\n As As7 1.0000 0.8062 0.5327 0.8062 1.0000\n As As8 1.0000 0.5327 0.8062 0.8062 1.0000\n As As9 1.0000 0.1938 0.8062 0.4673 1.0000\n As As10 1.0000 0.8062 0.1938 0.4673 1.0000\n As As11 1.0000 0.5327 0.1938 0.1938 1.0000\n As As12 1.0000 0.4673 0.1938 0.8062 1.0000\n As As13 1.0000 0.1938 0.4673 0.8062 1.0000\n As As14 1.0000 0.1938 0.5327 0.1938 1.0000\n As As15 1.0000 0.8062 0.8062 0.5327 1.0000\n As As16 1.0000 0.1938 0.1938 0.5327 1.0000\n Zr Zr1 1.0000 0.6724 0.5919 0.4742 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 13 and 11 that are 2.1400 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_VZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VZnN2\n_chemical_formula_sum 'V4 Zn4 N8'\n_cell_volume 188.8074\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5758 0.3761 0.9976 1\n V V1 1 0.4242 0.6239 0.4976 1\n V V2 1 0.9242 0.8761 0.4976 1\n V V3 1 0.0758 0.1239 0.9976 1\n Zn Zn4 1 0.5843 0.8772 0.0015 1\n Zn Zn5 1 0.4157 0.1228 0.5015 1\n Zn Zn6 1 0.9157 0.3772 0.5015 1\n Zn Zn7 1 0.0843 0.6228 0.0015 1\n N N8 1 0.5726 0.3874 0.3563 1\n N N9 1 0.4274 0.6126 0.8563 1\n N N10 1 0.9274 0.8874 0.8563 1\n N N11 1 0.0726 0.1126 0.3563 1\n N N12 1 0.6021 0.8607 0.3946 1\n N N13 1 0.3979 0.1393 0.8946 1\n N N14 1 0.8979 0.3607 0.8946 1\n N N15 1 0.1021 0.6393 0.3946 1\n", + "output": "data_image0\n_chemical_formula_structural V4Zn4N8Hg\n_chemical_formula_sum \"V4 Zn4 N8 Hg1\"\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5758 0.3761 0.9976 1.0000\n V V2 1.0000 0.4242 0.6239 0.4976 1.0000\n V V3 1.0000 0.9242 0.8761 0.4976 1.0000\n V V4 1.0000 0.0758 0.1239 0.9976 1.0000\n Zn Zn1 1.0000 0.5843 0.8772 0.0015 1.0000\n Zn Zn2 1.0000 0.4157 0.1228 0.5015 1.0000\n Zn Zn3 1.0000 0.9157 0.3772 0.5015 1.0000\n Zn Zn4 1.0000 0.0843 0.6228 0.0015 1.0000\n N N1 1.0000 0.5726 0.3874 0.3563 1.0000\n N N2 1.0000 0.4274 0.6126 0.8563 1.0000\n N N3 1.0000 0.9274 0.8874 0.8563 1.0000\n N N4 1.0000 0.0726 0.1126 0.3563 1.0000\n N N5 1.0000 0.6021 0.8607 0.3946 1.0000\n N N6 1.0000 0.3979 0.1393 0.8946 1.0000\n N N7 1.0000 0.8979 0.3607 0.8946 1.0000\n N N8 1.0000 0.1021 0.6393 0.3946 1.0000\n Hg Hg1 1.0000 0.1908 0.1223 0.5519 1.0000\n" + }, + { + "action_prompt": "Insert Ce between atoms at indices 10 and 8 that are 1.0700 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_DyMg2Mn3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyMg2Mn3S8\n_chemical_formula_sum 'Dy1 Mg2 Mn3 S8'\n_cell_volume 291.4138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8744 0.8745 0.8745 1\n Mg Mg2 1 0.1256 0.1255 0.1255 1\n Mn Mn3 1 0.5000 0.5000 1.0000 1\n Mn Mn4 1 1.0000 0.5001 0.5000 1\n Mn Mn5 1 0.5001 1.0000 0.5000 1\n S S6 1 0.7402 0.7402 0.7401 1\n S S7 1 0.2456 0.2454 0.7199 1\n S S8 1 0.2455 0.7199 0.2454 1\n S S9 1 0.7198 0.2455 0.2455 1\n S S10 1 0.7544 0.2801 0.7546 1\n S S11 1 0.2802 0.7545 0.7545 1\n S S12 1 0.2598 0.2598 0.2599 1\n S S13 1 0.7544 0.7546 0.2801 1\n", + "output": "data_image0\n_chemical_formula_structural DyMg2Mn3S8Ce\n_chemical_formula_sum \"Dy1 Mg2 Mn3 S8 Ce1\"\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8744 0.8745 0.8745 1.0000\n Mg Mg2 1.0000 0.1256 0.1255 0.1255 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 1.0000 1.0000\n Mn Mn2 1.0000 1.0000 0.5001 0.5000 1.0000\n Mn Mn3 1.0000 0.5001 1.0000 0.5000 1.0000\n S S1 1.0000 0.7402 0.7402 0.7401 1.0000\n S S2 1.0000 0.2456 0.2454 0.7199 1.0000\n S S3 1.0000 0.2455 0.7199 0.2454 1.0000\n S S4 1.0000 0.7198 0.2455 0.2455 1.0000\n S S5 1.0000 0.7544 0.2801 0.7546 1.0000\n S S6 1.0000 0.2802 0.7545 0.7545 1.0000\n S S7 1.0000 0.2598 0.2598 0.2599 1.0000\n S S8 1.0000 0.7544 0.7546 0.2801 1.0000\n Ce Ce1 1.0000 0.6537 0.3672 0.6538 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 6 and 17 that are 1.5800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3(TiN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(TiN2)2\n_chemical_formula_sum 'Sr6 Ti4 N8'\n_cell_volume 298.9422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2317 0.9827 0.0478 1\n Sr Sr1 1 0.7683 0.7511 0.4522 1\n Sr Sr2 1 0.7683 0.0173 0.9522 1\n Sr Sr3 1 0.2317 0.2489 0.5478 1\n Sr Sr4 1 0.0000 0.6049 0.7500 1\n Sr Sr5 1 0.0000 0.3951 0.2500 1\n Ti Ti6 1 0.5939 0.1792 0.5834 1\n Ti Ti7 1 0.4061 0.5853 0.9166 1\n Ti Ti8 1 0.4061 0.8208 0.4166 1\n Ti Ti9 1 0.5939 0.4147 0.0834 1\n N N10 1 0.2685 0.9553 0.5269 1\n N N11 1 0.7315 0.6869 0.9731 1\n N N12 1 0.7315 0.0447 0.4731 1\n N N13 1 0.2685 0.3131 0.0269 1\n N N14 1 0.6620 0.2647 0.9095 1\n N N15 1 0.3380 0.6027 0.5905 1\n N N16 1 0.3380 0.7353 0.0905 1\n N N17 1 0.6620 0.3973 0.4095 1\n", + "output": "data_image0\n_chemical_formula_structural Sr6Ti4N8W\n_chemical_formula_sum \"Sr6 Ti4 N8 W1\"\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2317 0.9827 0.0478 1.0000\n Sr Sr2 1.0000 0.7683 0.7511 0.4522 1.0000\n Sr Sr3 1.0000 0.7683 0.0173 0.9522 1.0000\n Sr Sr4 1.0000 0.2317 0.2489 0.5478 1.0000\n Sr Sr5 1.0000 1.0000 0.6049 0.7500 1.0000\n Sr Sr6 1.0000 0.0000 0.3951 0.2500 1.0000\n Ti Ti1 1.0000 0.5939 0.1792 0.5834 1.0000\n Ti Ti2 1.0000 0.4061 0.5853 0.9166 1.0000\n Ti Ti3 1.0000 0.4061 0.8208 0.4166 1.0000\n Ti Ti4 1.0000 0.5939 0.4147 0.0834 1.0000\n N N1 1.0000 0.2685 0.9553 0.5269 1.0000\n N N2 1.0000 0.7315 0.6869 0.9731 1.0000\n N N3 1.0000 0.7315 0.0447 0.4731 1.0000\n N N4 1.0000 0.2685 0.3131 0.0269 1.0000\n N N5 1.0000 0.6620 0.2647 0.9095 1.0000\n N N6 1.0000 0.3380 0.6027 0.5905 1.0000\n N N7 1.0000 0.3380 0.7353 0.0905 1.0000\n N N8 1.0000 0.6620 0.3973 0.4095 1.0000\n W W1 1.0000 0.6486 0.3543 0.4438 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 8 and 1 that are 2.7400 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_YMg2V3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg2V3S8\n_chemical_formula_sum 'Y1 Mg2 V3 S8'\n_cell_volume 290.0689\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8736 0.8738 0.8739 1\n Mg Mg2 1 0.1264 0.1262 0.1261 1\n V V3 1 0.5001 0.5000 0.9999 1\n V V4 1 0.9999 0.4999 0.5001 1\n V V5 1 0.5000 0.0001 0.5000 1\n S S6 1 0.7378 0.7401 0.7373 1\n S S7 1 0.2447 0.2451 0.7230 1\n S S8 1 0.2463 0.7229 0.2456 1\n S S9 1 0.7228 0.2455 0.2446 1\n S S10 1 0.7537 0.2771 0.7544 1\n S S11 1 0.2772 0.7545 0.7554 1\n S S12 1 0.2622 0.2600 0.2626 1\n S S13 1 0.7553 0.7550 0.2771 1\n", + "output": "data_image0\n_chemical_formula_structural YMg2V3S8La\n_chemical_formula_sum \"Y1 Mg2 V3 S8 La1\"\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8736 0.8738 0.8739 1.0000\n Mg Mg2 1.0000 0.1264 0.1262 0.1261 1.0000\n V V1 1.0000 0.5001 0.5000 0.9999 1.0000\n V V2 1.0000 0.9999 0.4999 0.5001 1.0000\n V V3 1.0000 0.5000 0.0001 0.5000 1.0000\n S S1 1.0000 0.7378 0.7401 0.7373 1.0000\n S S2 1.0000 0.2447 0.2451 0.7230 1.0000\n S S3 1.0000 0.2463 0.7229 0.2456 1.0000\n S S4 1.0000 0.7228 0.2455 0.2446 1.0000\n S S5 1.0000 0.7537 0.2771 0.7544 1.0000\n S S6 1.0000 0.2772 0.7545 0.7554 1.0000\n S S7 1.0000 0.2622 0.2600 0.2626 1.0000\n S S8 1.0000 0.7553 0.7550 0.2771 1.0000\n La La1 1.0000 0.4396 0.7694 0.4392 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 38 and 11 that are 3.1900 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_In7SiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In7SiN6\n_chemical_formula_sum 'In28 Si4 N24'\n_cell_volume 963.2014\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0243 0.7681 0.9801 1\n In In1 1 0.4757 0.7319 0.4801 1\n In In2 1 0.5243 0.7319 0.0199 1\n In In3 1 0.9757 0.7681 0.5199 1\n In In4 1 0.9757 0.2319 0.0199 1\n In In5 1 0.5243 0.2681 0.5199 1\n In In6 1 0.4757 0.2681 0.9801 1\n In In7 1 0.0243 0.2319 0.4801 1\n In In8 1 0.2220 0.6449 0.5876 1\n In In9 1 0.2780 0.8551 0.0876 1\n In In10 1 0.7220 0.8551 0.4124 1\n In In11 1 0.7780 0.6449 0.9124 1\n In In12 1 0.7780 0.3551 0.4124 1\n In In13 1 0.7220 0.1449 0.9124 1\n In In14 1 0.2780 0.1449 0.5876 1\n In In15 1 0.2220 0.3551 0.0876 1\n In In16 1 0.2184 0.5620 0.8309 1\n In In17 1 0.2816 0.9380 0.3309 1\n In In18 1 0.7184 0.9380 0.1691 1\n In In19 1 0.7816 0.5620 0.6691 1\n In In20 1 0.7816 0.4380 0.1691 1\n In In21 1 0.7184 0.0620 0.6691 1\n In In22 1 0.2816 0.0620 0.8309 1\n In In23 1 0.2184 0.4380 0.3309 1\n In In24 1 0.0000 0.3703 0.7500 1\n In In25 1 0.5000 0.1297 0.2500 1\n In In26 1 0.0000 0.6297 0.2500 1\n In In27 1 0.5000 0.8703 0.7500 1\n Si Si28 1 0.0000 0.9800 0.7500 1\n Si Si29 1 0.5000 0.5200 0.2500 1\n Si Si30 1 0.0000 0.0200 0.2500 1\n Si Si31 1 0.5000 0.4800 0.7500 1\n N N32 1 0.1185 0.8683 0.8240 1\n N N33 1 0.3815 0.6317 0.3240 1\n N N34 1 0.6185 0.6317 0.1760 1\n N N35 1 0.8815 0.8683 0.6760 1\n N N36 1 0.8815 0.1317 0.1760 1\n N N37 1 0.6185 0.3683 0.6760 1\n N N38 1 0.3815 0.3683 0.8240 1\n N N39 1 0.1185 0.1317 0.3240 1\n N N40 1 0.2015 0.3882 0.5032 1\n N N41 1 0.2985 0.1118 0.0032 1\n N N42 1 0.7015 0.1118 0.4968 1\n N N43 1 0.7985 0.3882 0.9968 1\n N N44 1 0.7985 0.6118 0.4968 1\n N N45 1 0.7015 0.8882 0.9968 1\n N N46 1 0.2985 0.8882 0.5032 1\n N N47 1 0.2015 0.6118 0.0032 1\n N N48 1 0.4243 0.6293 0.6532 1\n N N49 1 0.0757 0.8707 0.1532 1\n N N50 1 0.9243 0.8707 0.3468 1\n N N51 1 0.5757 0.6293 0.8468 1\n N N52 1 0.5757 0.3707 0.3468 1\n N N53 1 0.9243 0.1293 0.8468 1\n N N54 1 0.0757 0.1293 0.6532 1\n N N55 1 0.4243 0.3707 0.1532 1\n", + "output": "data_image0\n_chemical_formula_structural In28Si4N24V\n_chemical_formula_sum \"In28 Si4 N24 V1\"\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.0243 0.7681 0.9801 1.0000\n In In2 1.0000 0.4757 0.7319 0.4801 1.0000\n In In3 1.0000 0.5243 0.7319 0.0199 1.0000\n In In4 1.0000 0.9757 0.7681 0.5199 1.0000\n In In5 1.0000 0.9757 0.2319 0.0199 1.0000\n In In6 1.0000 0.5243 0.2681 0.5199 1.0000\n In In7 1.0000 0.4757 0.2681 0.9801 1.0000\n In In8 1.0000 0.0243 0.2319 0.4801 1.0000\n In In9 1.0000 0.2220 0.6449 0.5876 1.0000\n In In10 1.0000 0.2780 0.8551 0.0876 1.0000\n In In11 1.0000 0.7220 0.8551 0.4124 1.0000\n In In12 1.0000 0.7780 0.6449 0.9124 1.0000\n In In13 1.0000 0.7780 0.3551 0.4124 1.0000\n In In14 1.0000 0.7220 0.1449 0.9124 1.0000\n In In15 1.0000 0.2780 0.1449 0.5876 1.0000\n In In16 1.0000 0.2220 0.3551 0.0876 1.0000\n In In17 1.0000 0.2184 0.5620 0.8309 1.0000\n In In18 1.0000 0.2816 0.9380 0.3309 1.0000\n In In19 1.0000 0.7184 0.9380 0.1691 1.0000\n In In20 1.0000 0.7816 0.5620 0.6691 1.0000\n In In21 1.0000 0.7816 0.4380 0.1691 1.0000\n In In22 1.0000 0.7184 0.0620 0.6691 1.0000\n In In23 1.0000 0.2816 0.0620 0.8309 1.0000\n In In24 1.0000 0.2184 0.4380 0.3309 1.0000\n In In25 1.0000 0.0000 0.3703 0.7500 1.0000\n In In26 1.0000 0.5000 0.1297 0.2500 1.0000\n In In27 1.0000 0.0000 0.6297 0.2500 1.0000\n In In28 1.0000 0.5000 0.8703 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.9800 0.7500 1.0000\n Si Si2 1.0000 0.5000 0.5200 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.0200 0.2500 1.0000\n Si Si4 1.0000 0.5000 0.4800 0.7500 1.0000\n N N1 1.0000 0.1185 0.8683 0.8240 1.0000\n N N2 1.0000 0.3815 0.6317 0.3240 1.0000\n N N3 1.0000 0.6185 0.6317 0.1760 1.0000\n N N4 1.0000 0.8815 0.8683 0.6760 1.0000\n N N5 1.0000 0.8815 0.1317 0.1760 1.0000\n N N6 1.0000 0.6185 0.3683 0.6760 1.0000\n N N7 1.0000 0.3815 0.3683 0.8240 1.0000\n N N8 1.0000 0.1185 0.1317 0.3240 1.0000\n N N9 1.0000 0.2015 0.3882 0.5032 1.0000\n N N10 1.0000 0.2985 0.1118 0.0032 1.0000\n N N11 1.0000 0.7015 0.1118 0.4968 1.0000\n N N12 1.0000 0.7985 0.3882 0.9968 1.0000\n N N13 1.0000 0.7985 0.6118 0.4968 1.0000\n N N14 1.0000 0.7015 0.8882 0.9968 1.0000\n N N15 1.0000 0.2985 0.8882 0.5032 1.0000\n N N16 1.0000 0.2015 0.6118 0.0032 1.0000\n N N17 1.0000 0.4243 0.6293 0.6532 1.0000\n N N18 1.0000 0.0757 0.8707 0.1532 1.0000\n N N19 1.0000 0.9243 0.8707 0.3468 1.0000\n N N20 1.0000 0.5757 0.6293 0.8468 1.0000\n N N21 1.0000 0.5757 0.3707 0.3468 1.0000\n N N22 1.0000 0.9243 0.1293 0.8468 1.0000\n N N23 1.0000 0.0757 0.1293 0.6532 1.0000\n N N24 1.0000 0.4243 0.3707 0.1532 1.0000\n V V1 1.0000 0.6444 0.5517 0.8826 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 9 and 13 that are 1.1800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_La3Mg2TiS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Mg2TiS8\n_chemical_formula_sum 'La3 Mg2 Ti1 S8'\n_cell_volume 364.7815\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 1.0000 0.5000 0.5000 1\n Mg Mg3 1 0.8752 0.8745 0.8752 1\n Mg Mg4 1 0.1248 0.1255 0.1248 1\n Ti Ti5 1 0.5000 1.0000 0.5000 1\n S S6 1 0.7296 0.7777 0.7295 1\n S S7 1 0.2704 0.2223 0.7368 1\n S S8 1 0.2514 0.7457 0.2514 1\n S S9 1 0.7367 0.2221 0.2706 1\n S S10 1 0.7486 0.2543 0.7485 1\n S S11 1 0.2633 0.7779 0.7294 1\n S S12 1 0.2704 0.2223 0.2705 1\n S S13 1 0.7296 0.7777 0.2632 1\n", + "output": "data_image0\n_chemical_formula_structural La3Mg2TiS8Ta\n_chemical_formula_sum \"La3 Mg2 Ti1 S8 Ta1\"\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.5000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 6e-06 1.0000\n La La3 1.0000 1.0000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8752 0.8745 0.8752 1.0000\n Mg Mg2 1.0000 0.1248 0.1255 0.1248 1.0000\n Ti Ti1 1.0000 0.5000 1.0000 0.5000 1.0000\n S S1 1.0000 0.7296 0.7777 0.7295 1.0000\n S S2 1.0000 0.2704 0.2223 0.7368 1.0000\n S S3 1.0000 0.2514 0.7457 0.2514 1.0000\n S S4 1.0000 0.7367 0.2221 0.2706 1.0000\n S S5 1.0000 0.7486 0.2543 0.7485 1.0000\n S S6 1.0000 0.2633 0.7779 0.7294 1.0000\n S S7 1.0000 0.2704 0.2223 0.2705 1.0000\n S S8 1.0000 0.7296 0.7777 0.2632 1.0000\n Ta Ta1 1.0000 0.7348 0.3731 0.2686 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 23 and 18 that are 6.4900 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Re(C2N3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re(C2N3)3\n_chemical_formula_sum 'Re2 C12 N18'\n_cell_volume 532.1901\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0000 0.2803 0.2500 1\n Re Re1 1 0.0000 0.7197 0.7500 1\n C C2 1 0.6811 0.7851 0.2500 1\n C C3 1 0.6811 0.5338 0.7500 1\n C C4 1 0.3189 0.2149 0.7500 1\n C C5 1 0.3189 0.4662 0.2500 1\n C C6 1 0.6818 0.3036 0.9086 1\n C C7 1 0.6818 0.0146 0.0914 1\n C C8 1 0.6818 0.3036 0.5914 1\n C C9 1 0.6818 0.0146 0.4086 1\n C C10 1 0.3182 0.6964 0.0914 1\n C C11 1 0.3182 0.9854 0.9086 1\n C C12 1 0.3182 0.6964 0.4086 1\n C C13 1 0.3182 0.9854 0.5914 1\n N N14 1 0.0000 0.5775 0.2500 1\n N N15 1 0.0000 0.4225 0.7500 1\n N N16 1 0.3808 0.9753 0.2500 1\n N N17 1 0.3808 0.6439 0.7500 1\n N N18 1 0.6192 0.0247 0.7500 1\n N N19 1 0.6192 0.3561 0.2500 1\n N N20 1 0.0000 0.1197 0.9570 1\n N N21 1 0.0000 0.8803 0.0430 1\n N N22 1 0.0000 0.1197 0.5430 1\n N N23 1 0.0000 0.8803 0.4570 1\n N N24 1 0.3833 0.4733 0.8670 1\n N N25 1 0.3833 0.1433 0.1330 1\n N N26 1 0.3833 0.4733 0.6330 1\n N N27 1 0.3833 0.1433 0.3670 1\n N N28 1 0.6167 0.5267 0.1330 1\n N N29 1 0.6167 0.8567 0.8670 1\n N N30 1 0.6167 0.5267 0.3670 1\n N N31 1 0.6167 0.8567 0.6330 1\n", + "output": "data_image0\n_chemical_formula_structural Re2C12N18Md\n_chemical_formula_sum \"Re2 C12 N18 Md1\"\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.0000 0.2803 0.2500 1.0000\n Re Re2 1.0000 0.0000 0.7197 0.7500 1.0000\n C C1 1.0000 0.6811 0.7851 0.2500 1.0000\n C C2 1.0000 0.6811 0.5338 0.7500 1.0000\n C C3 1.0000 0.3189 0.2149 0.7500 1.0000\n C C4 1.0000 0.3189 0.4662 0.2500 1.0000\n C C5 1.0000 0.6818 0.3036 0.9086 1.0000\n C C6 1.0000 0.6818 0.0146 0.0914 1.0000\n C C7 1.0000 0.6818 0.3036 0.5914 1.0000\n C C8 1.0000 0.6818 0.0146 0.4086 1.0000\n C C9 1.0000 0.3182 0.6964 0.0914 1.0000\n C C10 1.0000 0.3182 0.9854 0.9086 1.0000\n C C11 1.0000 0.3182 0.6964 0.4086 1.0000\n C C12 1.0000 0.3182 0.9854 0.5914 1.0000\n N N1 1.0000 0.0000 0.5775 0.2500 1.0000\n N N2 1.0000 0.0000 0.4225 0.7500 1.0000\n N N3 1.0000 0.3808 0.9753 0.2500 1.0000\n N N4 1.0000 0.3808 0.6439 0.7500 1.0000\n N N5 1.0000 0.6192 0.0247 0.7500 1.0000\n N N6 1.0000 0.6192 0.3561 0.2500 1.0000\n N N7 1.0000 0.0000 0.1197 0.9570 1.0000\n N N8 1.0000 0.0000 0.8803 0.0430 1.0000\n N N9 1.0000 0.0000 0.1197 0.5430 1.0000\n N N10 1.0000 0.0000 0.8803 0.4570 1.0000\n N N11 1.0000 0.3833 0.4733 0.8670 1.0000\n N N12 1.0000 0.3833 0.1433 0.1330 1.0000\n N N13 1.0000 0.3833 0.4733 0.6330 1.0000\n N N14 1.0000 0.3833 0.1433 0.3670 1.0000\n N N15 1.0000 0.6167 0.5267 0.1330 1.0000\n N N16 1.0000 0.6167 0.8567 0.8670 1.0000\n N N17 1.0000 0.6167 0.5267 0.3670 1.0000\n N N18 1.0000 0.6167 0.8567 0.6330 1.0000\n Md Md1 1.0000 0.4860 0.2088 0.6870 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 67 and 35 that are 2.2400 Å from 67 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca4TiMn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiMn3O10\n_chemical_formula_sum 'Ca16 Ti4 Mn12 O40'\n_cell_volume 965.0183\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0600 0.9795 0.1196 1\n Ca Ca1 1 0.0428 0.9829 0.6198 1\n Ca Ca2 1 0.9673 0.5412 0.1239 1\n Ca Ca3 1 0.9648 0.5498 0.6259 1\n Ca Ca4 1 0.9947 0.5152 0.3716 1\n Ca Ca5 1 0.9572 0.5239 0.8694 1\n Ca Ca6 1 0.0194 0.9600 0.3883 1\n Ca Ca7 1 0.0160 0.9531 0.8781 1\n Ca Ca8 1 0.4597 0.2468 0.3949 1\n Ca Ca9 1 0.5255 0.2442 0.8847 1\n Ca Ca10 1 0.5297 0.7614 0.3805 1\n Ca Ca11 1 0.4916 0.7318 0.8644 1\n Ca Ca12 1 0.4614 0.2278 0.1217 1\n Ca Ca13 1 0.4784 0.2259 0.6199 1\n Ca Ca14 1 0.5088 0.7636 0.1269 1\n Ca Ca15 1 0.5206 0.7833 0.6206 1\n Ti Ti16 1 0.5308 0.9863 0.9943 1\n Ti Ti17 1 0.0346 0.2411 0.9789 1\n Ti Ti18 1 0.8942 0.2621 0.2419 1\n Ti Ti19 1 0.5555 0.9917 0.2542 1\n Mn Mn20 1 0.5171 0.0025 0.4980 1\n Mn Mn21 1 0.4471 0.5000 0.9938 1\n Mn Mn22 1 0.4731 0.5042 0.4945 1\n Mn Mn23 1 0.0221 0.2337 0.5168 1\n Mn Mn24 1 0.9827 0.7425 0.0011 1\n Mn Mn25 1 0.0063 0.7474 0.5020 1\n Mn Mn26 1 0.9072 0.2734 0.7378 1\n Mn Mn27 1 0.0156 0.7479 0.2481 1\n Mn Mn28 1 0.0074 0.7564 0.7490 1\n Mn Mn29 1 0.5343 0.0018 0.7556 1\n Mn Mn30 1 0.5141 0.5023 0.2548 1\n Mn Mn31 1 0.4951 0.5048 0.7434 1\n O O32 1 0.1941 0.5698 0.2485 1\n O O33 1 0.1883 0.5939 0.7581 1\n O O34 1 0.7365 0.3852 0.1851 1\n O O35 1 0.7075 0.4000 0.6718 1\n O O36 1 0.8253 0.9182 0.2297 1\n O O37 1 0.8392 0.9073 0.7401 1\n O O38 1 0.6059 0.1706 0.2588 1\n O O39 1 0.5901 0.1758 0.7541 1\n O O40 1 0.7118 0.6560 0.2307 1\n O O41 1 0.7094 0.6583 0.7280 1\n O O42 1 0.3097 0.8686 0.2623 1\n O O43 1 0.2990 0.8618 0.7803 1\n O O44 1 0.2923 0.3541 0.5158 1\n O O45 1 0.2346 0.3542 0.0343 1\n O O46 1 0.3007 0.8546 0.4837 1\n O O47 1 0.3244 0.8599 0.9773 1\n O O48 1 0.7286 0.1996 0.0107 1\n O O49 1 0.7027 0.1638 0.5024 1\n O O50 1 0.6766 0.6278 0.0342 1\n O O51 1 0.7024 0.6375 0.5225 1\n O O52 1 0.8110 0.9015 0.0139 1\n O O53 1 0.8003 0.8918 0.5140 1\n O O54 1 0.2307 0.0995 0.4723 1\n O O55 1 0.2242 0.1093 0.9715 1\n O O56 1 0.1822 0.5966 0.4938 1\n O O57 1 0.1567 0.5971 0.9868 1\n O O58 1 0.6054 0.9882 0.3697 1\n O O59 1 0.6153 0.0216 0.8804 1\n O O60 1 0.5934 0.4538 0.3794 1\n O O61 1 0.5563 0.4589 0.8708 1\n O O62 1 0.4738 0.0116 0.1191 1\n O O63 1 0.4621 0.9988 0.6347 1\n O O64 1 0.0792 0.1794 0.1699 1\n O O65 1 0.0736 0.1938 0.6427 1\n O O66 1 0.0852 0.7560 0.1230 1\n O O67 1 0.0864 0.7587 0.6281 1\n O O68 1 0.0516 0.3021 0.3397 1\n O O69 1 0.0047 0.2976 0.8686 1\n O O70 1 0.9483 0.7455 0.3717 1\n O O71 1 0.9129 0.7431 0.8773 1\n", + "output": "data_image0\n_chemical_formula_structural Ca16Ti4Mn12O40Ti\n_chemical_formula_sum \"Ca16 Ti5 Mn12 O40\"\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0600 0.9795 0.1196 1.0000\n Ca Ca2 1.0000 0.0428 0.9829 0.6198 1.0000\n Ca Ca3 1.0000 0.9673 0.5412 0.1239 1.0000\n Ca Ca4 1.0000 0.9648 0.5498 0.6259 1.0000\n Ca Ca5 1.0000 0.9947 0.5152 0.3716 1.0000\n Ca Ca6 1.0000 0.9572 0.5239 0.8694 1.0000\n Ca Ca7 1.0000 0.0194 0.9600 0.3883 1.0000\n Ca Ca8 1.0000 0.0160 0.9531 0.8781 1.0000\n Ca Ca9 1.0000 0.4597 0.2468 0.3949 1.0000\n Ca Ca10 1.0000 0.5255 0.2442 0.8847 1.0000\n Ca Ca11 1.0000 0.5297 0.7614 0.3805 1.0000\n Ca Ca12 1.0000 0.4916 0.7318 0.8644 1.0000\n Ca Ca13 1.0000 0.4614 0.2278 0.1217 1.0000\n Ca Ca14 1.0000 0.4784 0.2259 0.6199 1.0000\n Ca Ca15 1.0000 0.5088 0.7636 0.1269 1.0000\n Ca Ca16 1.0000 0.5206 0.7833 0.6206 1.0000\n Ti Ti1 1.0000 0.5308 0.9863 0.9943 1.0000\n Ti Ti2 1.0000 0.0346 0.2411 0.9789 1.0000\n Ti Ti3 1.0000 0.8942 0.2621 0.2419 1.0000\n Ti Ti4 1.0000 0.5555 0.9917 0.2542 1.0000\n Mn Mn1 1.0000 0.5171 0.0025 0.4980 1.0000\n Mn Mn2 1.0000 0.4471 0.5000 0.9938 1.0000\n Mn Mn3 1.0000 0.4731 0.5042 0.4945 1.0000\n Mn Mn4 1.0000 0.0221 0.2337 0.5168 1.0000\n Mn Mn5 1.0000 0.9827 0.7425 0.0011 1.0000\n Mn Mn6 1.0000 0.0063 0.7474 0.5020 1.0000\n Mn Mn7 1.0000 0.9072 0.2734 0.7378 1.0000\n Mn Mn8 1.0000 0.0156 0.7479 0.2481 1.0000\n Mn Mn9 1.0000 0.0074 0.7564 0.7490 1.0000\n Mn Mn10 1.0000 0.5343 0.0018 0.7556 1.0000\n Mn Mn11 1.0000 0.5141 0.5023 0.2548 1.0000\n Mn Mn12 1.0000 0.4951 0.5048 0.7434 1.0000\n O O1 1.0000 0.1941 0.5698 0.2485 1.0000\n O O2 1.0000 0.1883 0.5939 0.7581 1.0000\n O O3 1.0000 0.7365 0.3852 0.1851 1.0000\n O O4 1.0000 0.7075 0.4000 0.6718 1.0000\n O O5 1.0000 0.8253 0.9182 0.2297 1.0000\n O O6 1.0000 0.8392 0.9073 0.7401 1.0000\n O O7 1.0000 0.6059 0.1706 0.2588 1.0000\n O O8 1.0000 0.5901 0.1758 0.7541 1.0000\n O O9 1.0000 0.7118 0.6560 0.2307 1.0000\n O O10 1.0000 0.7094 0.6583 0.7280 1.0000\n O O11 1.0000 0.3097 0.8686 0.2623 1.0000\n O O12 1.0000 0.2990 0.8618 0.7803 1.0000\n O O13 1.0000 0.2923 0.3541 0.5158 1.0000\n O O14 1.0000 0.2346 0.3542 0.0343 1.0000\n O O15 1.0000 0.3007 0.8546 0.4837 1.0000\n O O16 1.0000 0.3244 0.8599 0.9773 1.0000\n O O17 1.0000 0.7286 0.1996 0.0107 1.0000\n O O18 1.0000 0.7027 0.1638 0.5024 1.0000\n O O19 1.0000 0.6766 0.6278 0.0342 1.0000\n O O20 1.0000 0.7024 0.6375 0.5225 1.0000\n O O21 1.0000 0.8110 0.9015 0.0139 1.0000\n O O22 1.0000 0.8003 0.8918 0.5140 1.0000\n O O23 1.0000 0.2307 0.0995 0.4723 1.0000\n O O24 1.0000 0.2242 0.1093 0.9715 1.0000\n O O25 1.0000 0.1822 0.5966 0.4938 1.0000\n O O26 1.0000 0.1567 0.5971 0.9868 1.0000\n O O27 1.0000 0.6054 0.9882 0.3697 1.0000\n O O28 1.0000 0.6153 0.0216 0.8804 1.0000\n O O29 1.0000 0.5934 0.4538 0.3794 1.0000\n O O30 1.0000 0.5563 0.4589 0.8708 1.0000\n O O31 1.0000 0.4738 0.0116 0.1191 1.0000\n O O32 1.0000 0.4621 0.9988 0.6347 1.0000\n O O33 1.0000 0.0792 0.1794 0.1699 1.0000\n O O34 1.0000 0.0736 0.1938 0.6427 1.0000\n O O35 1.0000 0.0852 0.7560 0.1230 1.0000\n O O36 1.0000 0.0864 0.7587 0.6281 1.0000\n O O37 1.0000 0.0516 0.3021 0.3397 1.0000\n O O38 1.0000 0.0047 0.2976 0.8686 1.0000\n O O39 1.0000 0.9483 0.7455 0.3717 1.0000\n O O40 1.0000 0.9129 0.7431 0.8773 1.0000\n Ti Ti5 1.0000 0.3436 0.6102 0.6462 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 38 and 30 that are 1.4900 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCa7Mn8O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum 'Sr1 Ca7 Mn8 O24'\n_cell_volume 442.2645\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.2500 0.2500 0.7500 1\n Ca Ca2 1 0.2500 0.7500 0.2500 1\n Ca Ca3 1 0.2500 0.7500 0.7500 1\n Ca Ca4 1 0.7500 0.2500 0.2500 1\n Ca Ca5 1 0.7500 0.2500 0.7500 1\n Ca Ca6 1 0.7500 0.7500 0.2500 1\n Ca Ca7 1 0.7500 0.7500 0.7500 1\n Mn Mn8 1 0.9996 0.9996 0.9996 1\n Mn Mn9 1 0.9996 0.9996 0.5004 1\n Mn Mn10 1 0.9996 0.5004 0.9996 1\n Mn Mn11 1 0.9996 0.5004 0.5004 1\n Mn Mn12 1 0.5004 0.9996 0.9996 1\n Mn Mn13 1 0.5004 0.9996 0.5004 1\n Mn Mn14 1 0.5004 0.5004 0.9996 1\n Mn Mn15 1 0.5004 0.5004 0.5004 1\n O O16 1 0.9983 0.9983 0.2500 1\n O O17 1 0.9999 0.9999 0.7500 1\n O O18 1 0.9983 0.5017 0.2500 1\n O O19 1 0.9999 0.5001 0.7500 1\n O O20 1 0.5017 0.9983 0.2500 1\n O O21 1 0.5001 0.9999 0.7500 1\n O O22 1 0.5017 0.5017 0.2500 1\n O O23 1 0.5001 0.5001 0.7500 1\n O O24 1 0.2500 0.9983 0.9983 1\n O O25 1 0.2500 0.9983 0.5017 1\n O O26 1 0.2500 0.5017 0.9983 1\n O O27 1 0.2500 0.5017 0.5017 1\n O O28 1 0.7500 0.9999 0.9999 1\n O O29 1 0.7500 0.9999 0.5001 1\n O O30 1 0.7500 0.5001 0.9999 1\n O O31 1 0.7500 0.5001 0.5001 1\n O O32 1 0.9983 0.2500 0.9983 1\n O O33 1 0.9983 0.2500 0.5017 1\n O O34 1 0.9999 0.7500 0.9999 1\n O O35 1 0.9999 0.7500 0.5001 1\n O O36 1 0.5017 0.2500 0.9983 1\n O O37 1 0.5017 0.2500 0.5017 1\n O O38 1 0.5001 0.7500 0.9999 1\n O O39 1 0.5001 0.7500 0.5001 1\n", + "output": "data_image0\n_chemical_formula_structural SrCa7Mn8O24Cd\n_chemical_formula_sum \"Sr1 Ca7 Mn8 O24 Cd1\"\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.7500 1.0000\n Ca Ca2 1.0000 0.2500 0.7500 0.2500 1.0000\n Ca Ca3 1.0000 0.2500 0.7500 0.7500 1.0000\n Ca Ca4 1.0000 0.7500 0.2500 0.2500 1.0000\n Ca Ca5 1.0000 0.7500 0.2500 0.7500 1.0000\n Ca Ca6 1.0000 0.7500 0.7500 0.2500 1.0000\n Ca Ca7 1.0000 0.7500 0.7500 0.7500 1.0000\n Mn Mn1 1.0000 0.9996 0.9996 0.9996 1.0000\n Mn Mn2 1.0000 0.9996 0.9996 0.5004 1.0000\n Mn Mn3 1.0000 0.9996 0.5004 0.9996 1.0000\n Mn Mn4 1.0000 0.9996 0.5004 0.5004 1.0000\n Mn Mn5 1.0000 0.5004 0.9996 0.9996 1.0000\n Mn Mn6 1.0000 0.5004 0.9996 0.5004 1.0000\n Mn Mn7 1.0000 0.5004 0.5004 0.9996 1.0000\n Mn Mn8 1.0000 0.5004 0.5004 0.5004 1.0000\n O O1 1.0000 0.9983 0.9983 0.2500 1.0000\n O O2 1.0000 0.9999 0.9999 0.7500 1.0000\n O O3 1.0000 0.9983 0.5017 0.2500 1.0000\n O O4 1.0000 0.9999 0.5001 0.7500 1.0000\n O O5 1.0000 0.5017 0.9983 0.2500 1.0000\n O O6 1.0000 0.5001 0.9999 0.7500 1.0000\n O O7 1.0000 0.5017 0.5017 0.2500 1.0000\n O O8 1.0000 0.5001 0.5001 0.7500 1.0000\n O O9 1.0000 0.2500 0.9983 0.9983 1.0000\n O O10 1.0000 0.2500 0.9983 0.5017 1.0000\n O O11 1.0000 0.2500 0.5017 0.9983 1.0000\n O O12 1.0000 0.2500 0.5017 0.5017 1.0000\n O O13 1.0000 0.7500 0.9999 0.9999 1.0000\n O O14 1.0000 0.7500 0.9999 0.5001 1.0000\n O O15 1.0000 0.7500 0.5001 0.9999 1.0000\n O O16 1.0000 0.7500 0.5001 0.5001 1.0000\n O O17 1.0000 0.9983 0.2500 0.9983 1.0000\n O O18 1.0000 0.9983 0.2500 0.5017 1.0000\n O O19 1.0000 0.9999 0.7500 0.9999 1.0000\n O O20 1.0000 0.9999 0.7500 0.5001 1.0000\n O O21 1.0000 0.5017 0.2500 0.9983 1.0000\n O O22 1.0000 0.5017 0.2500 0.5017 1.0000\n O O23 1.0000 0.5001 0.7500 0.9999 1.0000\n O O24 1.0000 0.5001 0.7500 0.5001 1.0000\n Cd Cd1 1.0000 0.6386 0.6116 0.9999 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 2 and 14 that are 2.8700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Na5(SiO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5(SiO3)6\n_chemical_formula_sum 'Na5 Si6 O18'\n_cell_volume 472.4507\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.9047 0.3244 0.0080 1\n Na Na2 1 0.6737 0.0551 0.5153 1\n Na Na3 1 0.0953 0.6756 0.9920 1\n Na Na4 1 0.3263 0.9449 0.4847 1\n Si Si5 1 0.1889 0.8092 0.2595 1\n Si Si6 1 0.8111 0.1908 0.7405 1\n Si Si7 1 0.6479 0.5801 0.2712 1\n Si Si8 1 0.4331 0.3873 0.2379 1\n Si Si9 1 0.3521 0.4199 0.7288 1\n Si Si10 1 0.5669 0.6127 0.7621 1\n O O11 1 0.6229 0.3946 0.2708 1\n O O12 1 0.3771 0.6054 0.7292 1\n O O13 1 0.0862 0.9998 0.1183 1\n O O14 1 0.0087 0.8777 0.4031 1\n O O15 1 0.9138 0.0002 0.8817 1\n O O16 1 0.9913 0.1223 0.5969 1\n O O17 1 0.4137 0.7716 0.2730 1\n O O18 1 0.2213 0.6017 0.2458 1\n O O19 1 0.5863 0.2284 0.7270 1\n O O20 1 0.7787 0.3983 0.7542 1\n O O21 1 0.8260 0.6104 0.1282 1\n O O22 1 0.4109 0.1943 0.3423 1\n O O23 1 0.5087 0.5959 0.9566 1\n O O24 1 0.2568 0.4673 0.5843 1\n O O25 1 0.4913 0.4041 0.0434 1\n O O26 1 0.7432 0.5327 0.4157 1\n O O27 1 0.5891 0.8057 0.6577 1\n O O28 1 0.1740 0.3896 0.8718 1\n", + "output": "data_image0\n_chemical_formula_structural Na5Si6O18Bh\n_chemical_formula_sum \"Na5 Si6 O18 Bh1\"\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 1.0000 0.5000 0.5000 1.0000\n Na Na2 1.0000 0.9047 0.3244 0.0080 1.0000\n Na Na3 1.0000 0.6737 0.0551 0.5153 1.0000\n Na Na4 1.0000 0.0953 0.6756 0.9920 1.0000\n Na Na5 1.0000 0.3263 0.9449 0.4847 1.0000\n Si Si1 1.0000 0.1889 0.8092 0.2595 1.0000\n Si Si2 1.0000 0.8111 0.1908 0.7405 1.0000\n Si Si3 1.0000 0.6479 0.5801 0.2712 1.0000\n Si Si4 1.0000 0.4331 0.3873 0.2379 1.0000\n Si Si5 1.0000 0.3521 0.4199 0.7288 1.0000\n Si Si6 1.0000 0.5669 0.6127 0.7621 1.0000\n O O1 1.0000 0.6229 0.3946 0.2708 1.0000\n O O2 1.0000 0.3771 0.6054 0.7292 1.0000\n O O3 1.0000 0.0862 0.9998 0.1183 1.0000\n O O4 1.0000 0.0087 0.8777 0.4031 1.0000\n O O5 1.0000 0.9138 0.0002 0.8817 1.0000\n O O6 1.0000 0.9913 0.1223 0.5969 1.0000\n O O7 1.0000 0.4137 0.7716 0.2730 1.0000\n O O8 1.0000 0.2213 0.6017 0.2458 1.0000\n O O9 1.0000 0.5863 0.2284 0.7270 1.0000\n O O10 1.0000 0.7787 0.3983 0.7542 1.0000\n O O11 1.0000 0.8260 0.6104 0.1282 1.0000\n O O12 1.0000 0.4109 0.1943 0.3423 1.0000\n O O13 1.0000 0.5087 0.5959 0.9566 1.0000\n O O14 1.0000 0.2568 0.4673 0.5843 1.0000\n O O15 1.0000 0.4913 0.4041 0.0434 1.0000\n O O16 1.0000 0.7432 0.5327 0.4157 1.0000\n O O17 1.0000 0.5891 0.8057 0.6577 1.0000\n O O18 1.0000 0.1740 0.3896 0.8718 1.0000\n Bh Bh1 1.0000 0.3497 0.4559 0.4606 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 39 and 26 that are 3.0100 Å from 39 in the cif file.", + "input": "# generated using pymatgen\ndata_Si2TeO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2TeO7\n_chemical_formula_sum 'Si8 Te4 O28'\n_cell_volume 607.4603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5266 0.1327 0.6649 1\n Si Si1 1 0.1327 0.5266 0.1649 1\n Si Si2 1 0.5413 0.1904 0.0988 1\n Si Si3 1 0.1904 0.5413 0.5988 1\n Si Si4 1 0.8673 0.4734 0.8351 1\n Si Si5 1 0.4587 0.8096 0.9012 1\n Si Si6 1 0.8096 0.4587 0.4012 1\n Si Si7 1 0.4734 0.8673 0.3351 1\n Te Te8 1 0.7922 0.2078 0.7500 1\n Te Te9 1 0.2078 0.7922 0.2500 1\n Te Te10 1 0.0000 0.0000 0.0000 1\n Te Te11 1 0.0000 0.0000 0.5000 1\n O O12 1 0.8800 0.2625 0.3736 1\n O O13 1 0.9497 0.9225 0.4014 1\n O O14 1 0.4469 0.7125 0.0893 1\n O O15 1 0.9225 0.9497 0.9014 1\n O O16 1 0.2607 0.9122 0.3318 1\n O O17 1 0.0074 0.5218 0.6679 1\n O O18 1 0.7125 0.4469 0.5893 1\n O O19 1 0.0878 0.7393 0.1682 1\n O O20 1 0.9926 0.4782 0.3321 1\n O O21 1 0.6352 0.6427 0.3223 1\n O O22 1 0.0503 0.0775 0.5986 1\n O O23 1 0.7393 0.0878 0.6682 1\n O O24 1 0.4782 0.9926 0.8321 1\n O O25 1 0.2625 0.8800 0.8736 1\n O O26 1 0.6427 0.6352 0.8223 1\n O O27 1 0.9122 0.2607 0.8318 1\n O O28 1 0.9045 0.4205 0.9853 1\n O O29 1 0.3648 0.3573 0.6777 1\n O O30 1 0.5795 0.0955 0.5147 1\n O O31 1 0.3573 0.3648 0.1777 1\n O O32 1 0.5218 0.0074 0.1679 1\n O O33 1 0.0775 0.0503 0.0986 1\n O O34 1 0.4205 0.9045 0.4853 1\n O O35 1 0.5531 0.2875 0.9107 1\n O O36 1 0.0955 0.5795 0.0147 1\n O O37 1 0.2875 0.5531 0.4107 1\n O O38 1 0.7375 0.1200 0.1264 1\n O O39 1 0.1200 0.7375 0.6264 1\n", + "output": "data_image0\n_chemical_formula_structural Si8Te4O28Zr\n_chemical_formula_sum \"Si8 Te4 O28 Zr1\"\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5266 0.1327 0.6649 1.0000\n Si Si2 1.0000 0.1327 0.5266 0.1649 1.0000\n Si Si3 1.0000 0.5413 0.1904 0.0988 1.0000\n Si Si4 1.0000 0.1904 0.5413 0.5988 1.0000\n Si Si5 1.0000 0.8673 0.4734 0.8351 1.0000\n Si Si6 1.0000 0.4587 0.8096 0.9012 1.0000\n Si Si7 1.0000 0.8096 0.4587 0.4012 1.0000\n Si Si8 1.0000 0.4734 0.8673 0.3351 1.0000\n Te Te1 1.0000 0.7922 0.2078 0.7500 1.0000\n Te Te2 1.0000 0.2078 0.7922 0.2500 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.8800 0.2625 0.3736 1.0000\n O O2 1.0000 0.9497 0.9225 0.4014 1.0000\n O O3 1.0000 0.4469 0.7125 0.0893 1.0000\n O O4 1.0000 0.9225 0.9497 0.9014 1.0000\n O O5 1.0000 0.2607 0.9122 0.3318 1.0000\n O O6 1.0000 0.0074 0.5218 0.6679 1.0000\n O O7 1.0000 0.7125 0.4469 0.5893 1.0000\n O O8 1.0000 0.0878 0.7393 0.1682 1.0000\n O O9 1.0000 0.9926 0.4782 0.3321 1.0000\n O O10 1.0000 0.6352 0.6427 0.3223 1.0000\n O O11 1.0000 0.0503 0.0775 0.5986 1.0000\n O O12 1.0000 0.7393 0.0878 0.6682 1.0000\n O O13 1.0000 0.4782 0.9926 0.8321 1.0000\n O O14 1.0000 0.2625 0.8800 0.8736 1.0000\n O O15 1.0000 0.6427 0.6352 0.8223 1.0000\n O O16 1.0000 0.9122 0.2607 0.8318 1.0000\n O O17 1.0000 0.9045 0.4205 0.9853 1.0000\n O O18 1.0000 0.3648 0.3573 0.6777 1.0000\n O O19 1.0000 0.5795 0.0955 0.5147 1.0000\n O O20 1.0000 0.3573 0.3648 0.1777 1.0000\n O O21 1.0000 0.5218 0.0074 0.1679 1.0000\n O O22 1.0000 0.0775 0.0503 0.0986 1.0000\n O O23 1.0000 0.4205 0.9045 0.4853 1.0000\n O O24 1.0000 0.5531 0.2875 0.9107 1.0000\n O O25 1.0000 0.0955 0.5795 0.0147 1.0000\n O O26 1.0000 0.2875 0.5531 0.4107 1.0000\n O O27 1.0000 0.7375 0.1200 0.1264 1.0000\n O O28 1.0000 0.1200 0.7375 0.6264 1.0000\n Zr Zr1 1.0000 0.3950 0.6837 0.7295 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 70 and 19 that are 3.2600 Å from 70 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SiO3)2\n_chemical_formula_sum 'Fe8 Si16 O48'\n_cell_volume 1036.2031\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4373 0.5486 0.3744 1\n Fe Fe1 1 0.5627 0.4514 0.6256 1\n Fe Fe2 1 0.9373 0.4514 0.1256 1\n Fe Fe3 1 0.0627 0.5486 0.8744 1\n Fe Fe4 1 0.4373 0.0486 0.1256 1\n Fe Fe5 1 0.5627 0.9514 0.8744 1\n Fe Fe6 1 0.9373 0.9514 0.3744 1\n Fe Fe7 1 0.0627 0.0486 0.6256 1\n Si Si8 1 0.6226 0.1682 0.2778 1\n Si Si9 1 0.7623 0.3302 0.9724 1\n Si Si10 1 0.7377 0.3302 0.4724 1\n Si Si11 1 0.8774 0.6682 0.7222 1\n Si Si12 1 0.1226 0.8318 0.2222 1\n Si Si13 1 0.3774 0.3318 0.7778 1\n Si Si14 1 0.2623 0.1698 0.9724 1\n Si Si15 1 0.7623 0.8302 0.5276 1\n Si Si16 1 0.7377 0.8302 0.0276 1\n Si Si17 1 0.8774 0.1682 0.7778 1\n Si Si18 1 0.3774 0.8318 0.7222 1\n Si Si19 1 0.6226 0.6682 0.2222 1\n Si Si20 1 0.2377 0.6698 0.0276 1\n Si Si21 1 0.1226 0.3318 0.2778 1\n Si Si22 1 0.2377 0.1698 0.4724 1\n Si Si23 1 0.2623 0.6698 0.5276 1\n O O24 1 0.8057 0.0436 0.8219 1\n O O25 1 0.3302 0.5459 0.5730 1\n O O26 1 0.1943 0.9564 0.1781 1\n O O27 1 0.7674 0.8577 0.4430 1\n O O28 1 0.2674 0.6423 0.4430 1\n O O29 1 0.9653 0.7168 0.5473 1\n O O30 1 0.8708 0.1383 0.6929 1\n O O31 1 0.1292 0.3617 0.1929 1\n O O32 1 0.7674 0.3577 0.0570 1\n O O33 1 0.8708 0.6383 0.8071 1\n O O34 1 0.3057 0.9564 0.6781 1\n O O35 1 0.7326 0.8577 0.9430 1\n O O36 1 0.6698 0.4541 0.4270 1\n O O37 1 0.3708 0.3617 0.6929 1\n O O38 1 0.6943 0.5436 0.1781 1\n O O39 1 0.3302 0.0459 0.9270 1\n O O40 1 0.3057 0.4564 0.8219 1\n O O41 1 0.1711 0.2198 0.7972 1\n O O42 1 0.3289 0.2198 0.2972 1\n O O43 1 0.5347 0.2168 0.4527 1\n O O44 1 0.7326 0.3577 0.5570 1\n O O45 1 0.6292 0.1383 0.1929 1\n O O46 1 0.8302 0.9541 0.5730 1\n O O47 1 0.1711 0.7198 0.7028 1\n O O48 1 0.2326 0.6423 0.9430 1\n O O49 1 0.6292 0.6383 0.3071 1\n O O50 1 0.6698 0.9541 0.0730 1\n O O51 1 0.2674 0.1423 0.0570 1\n O O52 1 0.1698 0.0459 0.4270 1\n O O53 1 0.6711 0.2802 0.7972 1\n O O54 1 0.1943 0.4564 0.3219 1\n O O55 1 0.8289 0.2802 0.2972 1\n O O56 1 0.8289 0.7802 0.2028 1\n O O57 1 0.8302 0.4541 0.9270 1\n O O58 1 0.2326 0.1423 0.5570 1\n O O59 1 0.1698 0.5459 0.0730 1\n O O60 1 0.3289 0.7198 0.2028 1\n O O61 1 0.0347 0.2832 0.4527 1\n O O62 1 0.4653 0.2832 0.9527 1\n O O63 1 0.6711 0.7802 0.7028 1\n O O64 1 0.4653 0.7832 0.5473 1\n O O65 1 0.5347 0.7168 0.0473 1\n O O66 1 0.0347 0.7832 0.0473 1\n O O67 1 0.3708 0.8617 0.8071 1\n O O68 1 0.6943 0.0436 0.3219 1\n O O69 1 0.9653 0.2168 0.9527 1\n O O70 1 0.1292 0.8617 0.3071 1\n O O71 1 0.8057 0.5436 0.6781 1\n", + "output": "data_image0\n_chemical_formula_structural Fe8Si16O48U\n_chemical_formula_sum \"Fe8 Si16 O48 U1\"\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4373 0.5486 0.3744 1.0000\n Fe Fe2 1.0000 0.5627 0.4514 0.6256 1.0000\n Fe Fe3 1.0000 0.9373 0.4514 0.1256 1.0000\n Fe Fe4 1.0000 0.0627 0.5486 0.8744 1.0000\n Fe Fe5 1.0000 0.4373 0.0486 0.1256 1.0000\n Fe Fe6 1.0000 0.5627 0.9514 0.8744 1.0000\n Fe Fe7 1.0000 0.9373 0.9514 0.3744 1.0000\n Fe Fe8 1.0000 0.0627 0.0486 0.6256 1.0000\n Si Si1 1.0000 0.6226 0.1682 0.2778 1.0000\n Si Si2 1.0000 0.7623 0.3302 0.9724 1.0000\n Si Si3 1.0000 0.7377 0.3302 0.4724 1.0000\n Si Si4 1.0000 0.8774 0.6682 0.7222 1.0000\n Si Si5 1.0000 0.1226 0.8318 0.2222 1.0000\n Si Si6 1.0000 0.3774 0.3318 0.7778 1.0000\n Si Si7 1.0000 0.2623 0.1698 0.9724 1.0000\n Si Si8 1.0000 0.7623 0.8302 0.5276 1.0000\n Si Si9 1.0000 0.7377 0.8302 0.0276 1.0000\n Si Si10 1.0000 0.8774 0.1682 0.7778 1.0000\n Si Si11 1.0000 0.3774 0.8318 0.7222 1.0000\n Si Si12 1.0000 0.6226 0.6682 0.2222 1.0000\n Si Si13 1.0000 0.2377 0.6698 0.0276 1.0000\n Si Si14 1.0000 0.1226 0.3318 0.2778 1.0000\n Si Si15 1.0000 0.2377 0.1698 0.4724 1.0000\n Si Si16 1.0000 0.2623 0.6698 0.5276 1.0000\n O O1 1.0000 0.8057 0.0436 0.8219 1.0000\n O O2 1.0000 0.3302 0.5459 0.5730 1.0000\n O O3 1.0000 0.1943 0.9564 0.1781 1.0000\n O O4 1.0000 0.7674 0.8577 0.4430 1.0000\n O O5 1.0000 0.2674 0.6423 0.4430 1.0000\n O O6 1.0000 0.9653 0.7168 0.5473 1.0000\n O O7 1.0000 0.8708 0.1383 0.6929 1.0000\n O O8 1.0000 0.1292 0.3617 0.1929 1.0000\n O O9 1.0000 0.7674 0.3577 0.0570 1.0000\n O O10 1.0000 0.8708 0.6383 0.8071 1.0000\n O O11 1.0000 0.3057 0.9564 0.6781 1.0000\n O O12 1.0000 0.7326 0.8577 0.9430 1.0000\n O O13 1.0000 0.6698 0.4541 0.4270 1.0000\n O O14 1.0000 0.3708 0.3617 0.6929 1.0000\n O O15 1.0000 0.6943 0.5436 0.1781 1.0000\n O O16 1.0000 0.3302 0.0459 0.9270 1.0000\n O O17 1.0000 0.3057 0.4564 0.8219 1.0000\n O O18 1.0000 0.1711 0.2198 0.7972 1.0000\n O O19 1.0000 0.3289 0.2198 0.2972 1.0000\n O O20 1.0000 0.5347 0.2168 0.4527 1.0000\n O O21 1.0000 0.7326 0.3577 0.5570 1.0000\n O O22 1.0000 0.6292 0.1383 0.1929 1.0000\n O O23 1.0000 0.8302 0.9541 0.5730 1.0000\n O O24 1.0000 0.1711 0.7198 0.7028 1.0000\n O O25 1.0000 0.2326 0.6423 0.9430 1.0000\n O O26 1.0000 0.6292 0.6383 0.3071 1.0000\n O O27 1.0000 0.6698 0.9541 0.0730 1.0000\n O O28 1.0000 0.2674 0.1423 0.0570 1.0000\n O O29 1.0000 0.1698 0.0459 0.4270 1.0000\n O O30 1.0000 0.6711 0.2802 0.7972 1.0000\n O O31 1.0000 0.1943 0.4564 0.3219 1.0000\n O O32 1.0000 0.8289 0.2802 0.2972 1.0000\n O O33 1.0000 0.8289 0.7802 0.2028 1.0000\n O O34 1.0000 0.8302 0.4541 0.9270 1.0000\n O O35 1.0000 0.2326 0.1423 0.5570 1.0000\n O O36 1.0000 0.1698 0.5459 0.0730 1.0000\n O O37 1.0000 0.3289 0.7198 0.2028 1.0000\n O O38 1.0000 0.0347 0.2832 0.4527 1.0000\n O O39 1.0000 0.4653 0.2832 0.9527 1.0000\n O O40 1.0000 0.6711 0.7802 0.7028 1.0000\n O O41 1.0000 0.4653 0.7832 0.5473 1.0000\n O O42 1.0000 0.5347 0.7168 0.0473 1.0000\n O O43 1.0000 0.0347 0.7832 0.0473 1.0000\n O O44 1.0000 0.3708 0.8617 0.8071 1.0000\n O O45 1.0000 0.6943 0.0436 0.3219 1.0000\n O O46 1.0000 0.9653 0.2168 0.9527 1.0000\n O O47 1.0000 0.1292 0.8617 0.3071 1.0000\n O O48 1.0000 0.8057 0.5436 0.6781 1.0000\n U U1 1.0000 0.5706 0.6886 0.2312 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 15 and 7 that are 3.3400 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Al13(CuS8)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13(CuS8)3\n_chemical_formula_sum 'Al13 Cu3 S24'\n_cell_volume 738.8226\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3392 0.8216 0.1628 1\n Al Al1 1 0.0045 0.4927 0.4993 1\n Al Al2 1 0.6679 0.1630 0.8359 1\n Al Al3 1 0.1636 0.1636 0.3390 1\n Al Al4 1 0.8369 0.8369 0.6677 1\n Al Al5 1 0.8216 0.3392 0.1628 1\n Al Al6 1 0.4927 0.0045 0.4993 1\n Al Al7 1 0.1630 0.6679 0.8359 1\n Al Al8 1 0.3394 0.3394 0.1625 1\n Al Al9 1 0.6688 0.6688 0.8359 1\n Al Al10 1 0.8304 0.8304 0.2938 1\n Al Al11 1 0.4927 0.4927 0.6248 1\n Al Al12 1 0.1664 0.1664 0.9509 1\n Cu Cu13 1 0.8337 0.8337 0.0448 1\n Cu Cu14 1 0.5035 0.5035 0.3769 1\n Cu Cu15 1 0.1664 0.1664 0.7059 1\n S S16 1 0.6572 0.6572 0.0855 1\n S S17 1 0.3238 0.3238 0.4181 1\n S S18 1 0.9905 0.9905 0.7535 1\n S S19 1 0.1849 0.6578 0.0855 1\n S S20 1 0.8514 0.3269 0.4193 1\n S S21 1 0.5219 0.9882 0.7522 1\n S S22 1 0.4997 0.4997 0.2427 1\n S S23 1 0.1700 0.1700 0.5772 1\n S S24 1 0.8332 0.8332 0.9106 1\n S S25 1 0.6578 0.1849 0.0855 1\n S S26 1 0.3269 0.8514 0.4193 1\n S S27 1 0.9882 0.5219 0.7522 1\n S S28 1 0.0125 0.4758 0.2468 1\n S S29 1 0.6752 0.1461 0.5808 1\n S S30 1 0.3430 0.8135 0.9136 1\n S S31 1 0.1665 0.1665 0.0900 1\n S S32 1 0.8316 0.8316 0.4236 1\n S S33 1 0.5006 0.5006 0.7581 1\n S S34 1 0.4758 0.0125 0.2468 1\n S S35 1 0.1461 0.6752 0.5808 1\n S S36 1 0.8135 0.3430 0.9136 1\n S S37 1 0.0105 0.0105 0.2474 1\n S S38 1 0.6759 0.6759 0.5808 1\n S S39 1 0.3435 0.3435 0.9134 1\n", + "output": "data_image0\n_chemical_formula_structural Al13Cu3S24Al\n_chemical_formula_sum \"Al14 Cu3 S24\"\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3392 0.8216 0.1628 1.0000\n Al Al2 1.0000 0.0045 0.4927 0.4993 1.0000\n Al Al3 1.0000 0.6679 0.1630 0.8359 1.0000\n Al Al4 1.0000 0.1636 0.1636 0.3390 1.0000\n Al Al5 1.0000 0.8369 0.8369 0.6677 1.0000\n Al Al6 1.0000 0.8216 0.3392 0.1628 1.0000\n Al Al7 1.0000 0.4927 0.0045 0.4993 1.0000\n Al Al8 1.0000 0.1630 0.6679 0.8359 1.0000\n Al Al9 1.0000 0.3394 0.3394 0.1625 1.0000\n Al Al10 1.0000 0.6688 0.6688 0.8359 1.0000\n Al Al11 1.0000 0.8304 0.8304 0.2938 1.0000\n Al Al12 1.0000 0.4927 0.4927 0.6248 1.0000\n Al Al13 1.0000 0.1664 0.1664 0.9510 1.0000\n Cu Cu1 1.0000 0.8337 0.8337 0.0448 1.0000\n Cu Cu2 1.0000 0.5035 0.5035 0.3769 1.0000\n Cu Cu3 1.0000 0.1664 0.1664 0.7059 1.0000\n S S1 1.0000 0.6572 0.6572 0.0855 1.0000\n S S2 1.0000 0.3238 0.3238 0.4181 1.0000\n S S3 1.0000 0.9905 0.9905 0.7535 1.0000\n S S4 1.0000 0.1849 0.6578 0.0855 1.0000\n S S5 1.0000 0.8514 0.3269 0.4193 1.0000\n S S6 1.0000 0.5219 0.9882 0.7522 1.0000\n S S7 1.0000 0.4997 0.4997 0.2427 1.0000\n S S8 1.0000 0.1700 0.1700 0.5772 1.0000\n S S9 1.0000 0.8332 0.8332 0.9106 1.0000\n S S10 1.0000 0.6578 0.1849 0.0855 1.0000\n S S11 1.0000 0.3269 0.8514 0.4193 1.0000\n S S12 1.0000 0.9882 0.5219 0.7522 1.0000\n S S13 1.0000 0.0125 0.4758 0.2468 1.0000\n S S14 1.0000 0.6752 0.1461 0.5808 1.0000\n S S15 1.0000 0.3430 0.8135 0.9136 1.0000\n S S16 1.0000 0.1665 0.1665 0.0900 1.0000\n S S17 1.0000 0.8316 0.8316 0.4236 1.0000\n S S18 1.0000 0.5006 0.5006 0.7581 1.0000\n S S19 1.0000 0.4758 0.0125 0.2468 1.0000\n S S20 1.0000 0.1461 0.6752 0.5808 1.0000\n S S21 1.0000 0.8135 0.3430 0.9136 1.0000\n S S22 1.0000 0.0105 0.0105 0.2474 1.0000\n S S23 1.0000 0.6759 0.6759 0.5808 1.0000\n S S24 1.0000 0.3435 0.3435 0.9134 1.0000\n Al Al14 1.0000 0.1636 0.5675 0.8099 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 14 and 15 that are 2.5800 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_LiHoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoO2\n_chemical_formula_sum 'Li4 Ho4 O8'\n_cell_volume 202.5553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2935 0.6564 0.0628 1\n Li Li1 1 0.7065 0.1564 0.4372 1\n Li Li2 1 0.7065 0.3436 0.9372 1\n Li Li3 1 0.2935 0.8436 0.5628 1\n Ho Ho4 1 0.2328 0.1308 0.9774 1\n Ho Ho5 1 0.2328 0.3692 0.4774 1\n Ho Ho6 1 0.7672 0.8692 0.0226 1\n Ho Ho7 1 0.7672 0.6308 0.5226 1\n O O8 1 0.4540 0.3917 0.2629 1\n O O9 1 0.9879 0.1729 0.1533 1\n O O10 1 0.5460 0.8917 0.2371 1\n O O11 1 0.5460 0.6083 0.7371 1\n O O12 1 0.0121 0.8271 0.8467 1\n O O13 1 0.0121 0.6729 0.3467 1\n O O14 1 0.9879 0.3271 0.6533 1\n O O15 1 0.4540 0.1083 0.7629 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ho4O8Md\n_chemical_formula_sum \"Li4 Ho4 O8 Md1\"\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2935 0.6564 0.0628 1.0000\n Li Li2 1.0000 0.7065 0.1564 0.4372 1.0000\n Li Li3 1.0000 0.7065 0.3436 0.9372 1.0000\n Li Li4 1.0000 0.2935 0.8436 0.5628 1.0000\n Ho Ho1 1.0000 0.2328 0.1308 0.9774 1.0000\n Ho Ho2 1.0000 0.2328 0.3692 0.4774 1.0000\n Ho Ho3 1.0000 0.7672 0.8692 0.0226 1.0000\n Ho Ho4 1.0000 0.7672 0.6308 0.5226 1.0000\n O O1 1.0000 0.4540 0.3917 0.2629 1.0000\n O O2 1.0000 0.9879 0.1729 0.1533 1.0000\n O O3 1.0000 0.5460 0.8917 0.2371 1.0000\n O O4 1.0000 0.5460 0.6083 0.7371 1.0000\n O O5 1.0000 0.0121 0.8271 0.8467 1.0000\n O O6 1.0000 0.0121 0.6729 0.3467 1.0000\n O O7 1.0000 0.9879 0.3271 0.6533 1.0000\n O O8 1.0000 0.4540 0.1083 0.7629 1.0000\n Md Md1 1.0000 0.6343 0.1822 0.7259 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 18 and 0 that are 1.4400 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Fe3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3SnO8\n_chemical_formula_sum 'Li4 Fe6 Sn2 O16'\n_cell_volume 304.8332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3133 0.5642 0.3649 1\n Li Li1 1 0.8213 0.0639 0.3632 1\n Li Li2 1 0.1871 0.9359 0.6343 1\n Li Li3 1 0.6787 0.4361 0.6374 1\n Fe Fe4 1 0.2502 0.7503 0.9997 1\n Fe Fe5 1 0.7500 0.7500 0.9996 1\n Fe Fe6 1 0.9936 0.4991 0.0011 1\n Fe Fe7 1 0.7499 0.2499 0.0002 1\n Fe Fe8 1 0.2498 0.2501 0.0005 1\n Fe Fe9 1 0.5062 0.0007 0.9992 1\n Sn Sn10 1 0.7500 0.7497 0.4999 1\n Sn Sn11 1 0.2499 0.2503 0.5003 1\n O O12 1 0.0868 0.6339 0.7981 1\n O O13 1 0.6045 0.1345 0.8025 1\n O O14 1 0.4131 0.8666 0.2014 1\n O O15 1 0.8958 0.3648 0.1980 1\n O O16 1 0.8755 0.8596 0.2264 1\n O O17 1 0.4065 0.3612 0.2315 1\n O O18 1 0.1104 0.6221 0.2254 1\n O O19 1 0.6230 0.1277 0.2197 1\n O O20 1 0.6519 0.6317 0.2262 1\n O O21 1 0.1611 0.1293 0.2268 1\n O O22 1 0.8489 0.8678 0.7727 1\n O O23 1 0.3380 0.3715 0.7746 1\n O O24 1 0.3894 0.8772 0.7739 1\n O O25 1 0.8771 0.3727 0.7802 1\n O O26 1 0.6242 0.6404 0.7738 1\n O O27 1 0.0940 0.1389 0.7686 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe6Sn2O16Es\n_chemical_formula_sum \"Li4 Fe6 Sn2 O16 Es1\"\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3133 0.5642 0.3649 1.0000\n Li Li2 1.0000 0.8213 0.0639 0.3632 1.0000\n Li Li3 1.0000 0.1871 0.9359 0.6343 1.0000\n Li Li4 1.0000 0.6787 0.4361 0.6374 1.0000\n Fe Fe1 1.0000 0.2502 0.7503 0.9997 1.0000\n Fe Fe2 1.0000 0.7500 0.7500 0.9995 1.0000\n Fe Fe3 1.0000 0.9936 0.4991 0.0011 1.0000\n Fe Fe4 1.0000 0.7499 0.2499 0.0002 1.0000\n Fe Fe5 1.0000 0.2498 0.2501 0.0005 1.0000\n Fe Fe6 1.0000 0.5062 0.0007 0.9992 1.0000\n Sn Sn1 1.0000 0.7500 0.7497 0.4999 1.0000\n Sn Sn2 1.0000 0.2499 0.2503 0.5003 1.0000\n O O1 1.0000 0.0868 0.6339 0.7981 1.0000\n O O2 1.0000 0.6045 0.1345 0.8025 1.0000\n O O3 1.0000 0.4131 0.8666 0.2014 1.0000\n O O4 1.0000 0.8958 0.3648 0.1980 1.0000\n O O5 1.0000 0.8755 0.8596 0.2264 1.0000\n O O6 1.0000 0.4065 0.3612 0.2315 1.0000\n O O7 1.0000 0.1104 0.6221 0.2254 1.0000\n O O8 1.0000 0.6230 0.1277 0.2197 1.0000\n O O9 1.0000 0.6519 0.6317 0.2262 1.0000\n O O10 1.0000 0.1611 0.1293 0.2268 1.0000\n O O11 1.0000 0.8489 0.8678 0.7727 1.0000\n O O12 1.0000 0.3380 0.3715 0.7746 1.0000\n O O13 1.0000 0.3894 0.8772 0.7739 1.0000\n O O14 1.0000 0.8771 0.3727 0.7802 1.0000\n O O15 1.0000 0.6242 0.6404 0.7738 1.0000\n O O16 1.0000 0.0940 0.1389 0.7686 1.0000\n Es Es1 1.0000 0.2598 0.5795 0.3282 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 4 and 2 that are 1.9300 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_CaMn3V4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn3V4O12\n_chemical_formula_sum 'Ca1 Mn3 V4 O12'\n_cell_volume 214.5543\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9998 0.9999 0.0001 1\n Mn Mn1 1 0.4998 0.4999 0.9999 1\n Mn Mn2 1 0.0004 0.5002 0.4999 1\n Mn Mn3 1 0.5000 0.0003 0.5003 1\n V V4 1 0.5000 0.0000 0.0000 1\n V V5 1 0.0000 0.0000 0.5000 1\n V V6 1 0.0000 0.4999 0.0001 1\n V V7 1 0.5000 0.5000 0.5001 1\n O O8 1 0.1032 0.8020 0.7136 1\n O O9 1 0.4843 0.1978 0.6990 1\n O O10 1 0.5155 0.8021 0.3012 1\n O O11 1 0.8969 0.1980 0.2864 1\n O O12 1 0.7024 0.8960 0.8059 1\n O O13 1 0.7048 0.5145 0.1902 1\n O O14 1 0.2951 0.4855 0.8097 1\n O O15 1 0.2976 0.1040 0.1940 1\n O O16 1 0.1856 0.2901 0.5107 1\n O O17 1 0.8006 0.2897 0.8954 1\n O O18 1 0.1994 0.7103 0.1044 1\n O O19 1 0.8146 0.7098 0.4892 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn3V4O12Mg\n_chemical_formula_sum \"Ca1 Mn3 V4 O12 Mg1\"\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9998 0.9999 0.0001 1.0000\n Mn Mn1 1.0000 0.4998 0.4999 0.9999 1.0000\n Mn Mn2 1.0000 0.0004 0.5002 0.4999 1.0000\n Mn Mn3 1.0000 0.5000 0.0003 0.5003 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.4999 0.0001 1.0000\n V V4 1.0000 0.5000 0.5000 0.5001 1.0000\n O O1 1.0000 0.1032 0.8020 0.7136 1.0000\n O O2 1.0000 0.4843 0.1978 0.6990 1.0000\n O O3 1.0000 0.5155 0.8021 0.3012 1.0000\n O O4 1.0000 0.8969 0.1980 0.2864 1.0000\n O O5 1.0000 0.7024 0.8960 0.8059 1.0000\n O O6 1.0000 0.7048 0.5145 0.1902 1.0000\n O O7 1.0000 0.2951 0.4855 0.8097 1.0000\n O O8 1.0000 0.2976 0.1040 0.1940 1.0000\n O O9 1.0000 0.1856 0.2901 0.5107 1.0000\n O O10 1.0000 0.8006 0.2897 0.8954 1.0000\n O O11 1.0000 0.1994 0.7103 0.1044 1.0000\n O O12 1.0000 0.8146 0.7098 0.4892 1.0000\n Mg Mg1 1.0000 0.3463 0.1538 0.1537 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 5 and 0 that are 4.1100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3TiV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TiV2O6\n_chemical_formula_sum 'Li6 Ti2 V4 O12'\n_cell_volume 227.4948\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7468 0.3348 0.8396 1\n Li Li1 1 0.2482 0.3351 0.8388 1\n Li Li2 1 0.7531 0.9956 0.5016 1\n Li Li3 1 0.2527 0.9954 0.5015 1\n Li Li4 1 0.2534 0.6697 0.1610 1\n Li Li5 1 0.7535 0.6696 0.1611 1\n Ti Ti6 1 0.9957 0.3407 0.3427 1\n Ti Ti7 1 0.4962 0.3406 0.3417 1\n V V8 1 0.0015 0.6673 0.6661 1\n V V9 1 0.0039 0.9919 0.9932 1\n V V10 1 0.5018 0.6676 0.6663 1\n V V11 1 0.5039 0.9916 0.9931 1\n O O12 1 0.1188 0.0194 0.2404 1\n O O13 1 0.6191 0.0191 0.2403 1\n O O14 1 0.8839 0.6491 0.4089 1\n O O15 1 0.3841 0.6489 0.4092 1\n O O16 1 0.6260 0.6731 0.9158 1\n O O17 1 0.1261 0.6735 0.9155 1\n O O18 1 0.8755 0.0028 0.7607 1\n O O19 1 0.3754 0.0026 0.7609 1\n O O20 1 0.1390 0.3309 0.5613 1\n O O21 1 0.6386 0.3313 0.5616 1\n O O22 1 0.3637 0.3250 0.1088 1\n O O23 1 0.8633 0.3250 0.1089 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Ti2V4O12Ne\n_chemical_formula_sum \"Li6 Ti2 V4 O12 Ne1\"\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7468 0.3348 0.8396 1.0000\n Li Li2 1.0000 0.2482 0.3351 0.8388 1.0000\n Li Li3 1.0000 0.7531 0.9956 0.5016 1.0000\n Li Li4 1.0000 0.2527 0.9954 0.5015 1.0000\n Li Li5 1.0000 0.2534 0.6697 0.1610 1.0000\n Li Li6 1.0000 0.7535 0.6696 0.1611 1.0000\n Ti Ti1 1.0000 0.9957 0.3407 0.3427 1.0000\n Ti Ti2 1.0000 0.4962 0.3406 0.3417 1.0000\n V V1 1.0000 0.0015 0.6673 0.6661 1.0000\n V V2 1.0000 0.0039 0.9919 0.9932 1.0000\n V V3 1.0000 0.5018 0.6676 0.6663 1.0000\n V V4 1.0000 0.5039 0.9916 0.9931 1.0000\n O O1 1.0000 0.1188 0.0194 0.2404 1.0000\n O O2 1.0000 0.6191 0.0191 0.2403 1.0000\n O O3 1.0000 0.8839 0.6491 0.4089 1.0000\n O O4 1.0000 0.3841 0.6489 0.4092 1.0000\n O O5 1.0000 0.6260 0.6731 0.9158 1.0000\n O O6 1.0000 0.1261 0.6735 0.9155 1.0000\n O O7 1.0000 0.8755 0.0028 0.7607 1.0000\n O O8 1.0000 0.3754 0.0026 0.7609 1.0000\n O O9 1.0000 0.1390 0.3309 0.5613 1.0000\n O O10 1.0000 0.6386 0.3313 0.5616 1.0000\n O O11 1.0000 0.3637 0.3250 0.1088 1.0000\n O O12 1.0000 0.8633 0.3250 0.1089 1.0000\n Ne Ne1 1.0000 0.7483 0.4106 0.6860 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 5 and 7 that are 0.4000 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La2 Mn2 O6'\n_cell_volume 122.3988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 1.0000 1.0000 1\n La La1 1 0.0000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.5000 0.0000 1\n O O5 1 0.0000 1.0000 0.5000 1\n O O6 1 0.5000 0.2411 0.7411 1\n O O7 1 0.5000 0.7589 0.2589 1\n O O8 1 0.5000 0.2411 0.2589 1\n O O9 1 0.5000 0.7589 0.7411 1\n", + "output": "data_image0\n_chemical_formula_structural La2Mn2O6U\n_chemical_formula_sum \"La2 Mn2 O6 U1\"\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 1.0000 1.0000 1.0000\n La La2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 2e-06 1.0000\n O O1 1.0000 0.0000 0.5000 0.0000 1.0000\n O O2 1.0000 0.0000 1.0000 0.5000 1.0000\n O O3 1.0000 0.5000 0.2411 0.7411 1.0000\n O O4 1.0000 0.5000 0.7589 0.2589 1.0000\n O O5 1.0000 0.5000 0.2411 0.2589 1.0000\n O O6 1.0000 0.5000 0.7589 0.7411 1.0000\n U U1 1.0000 0.0729 0.9648 0.4648 1.0000\n" + }, + { + "action_prompt": "Insert Li between atoms at indices 24 and 20 that are 1.2800 Å from 24 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3(CoO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(CoO2)5\n_chemical_formula_sum 'Na6 Co10 O20'\n_cell_volume 408.3544\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8121 0.2514 0.8000 1\n Na Na1 1 0.3179 0.7508 0.8002 1\n Na Na2 1 0.0188 0.2491 0.1949 1\n Na Na3 1 0.5054 0.7442 0.1935 1\n Na Na4 1 0.6228 0.2487 0.4045 1\n Na Na5 1 0.1111 0.7444 0.4068 1\n Co Co6 1 0.9090 0.5074 0.7999 1\n Co Co7 1 0.3977 0.0153 0.8002 1\n Co Co8 1 0.4961 0.4981 0.9960 1\n Co Co9 1 0.9946 0.9903 0.9985 1\n Co Co10 1 0.3000 0.4981 0.6038 1\n Co Co11 1 0.7975 0.9901 0.6024 1\n Co Co12 1 0.6049 0.0030 0.2047 1\n Co Co13 1 0.0986 0.5021 0.1958 1\n Co Co14 1 0.1995 0.0027 0.3942 1\n Co Co15 1 0.7027 0.5020 0.4041 1\n O O16 1 0.0883 0.0943 0.7998 1\n O O17 1 0.5889 0.5857 0.8000 1\n O O18 1 0.2096 0.4160 0.7999 1\n O O19 1 0.6838 0.9076 0.8012 1\n O O20 1 0.3060 0.0928 0.2140 1\n O O21 1 0.7865 0.5869 0.2001 1\n O O22 1 0.8928 0.0924 0.3847 1\n O O23 1 0.3865 0.5870 0.4001 1\n O O24 1 0.7078 0.0948 0.0185 1\n O O25 1 0.2116 0.5950 0.9881 1\n O O26 1 0.4911 0.0946 0.5820 1\n O O27 1 0.0234 0.5949 0.6120 1\n O O28 1 0.8112 0.4161 0.9954 1\n O O29 1 0.3252 0.9108 0.0184 1\n O O30 1 0.6155 0.4160 0.6043 1\n O O31 1 0.1064 0.9103 0.5828 1\n O O32 1 0.0045 0.4076 0.4161 1\n O O33 1 0.4870 0.9082 0.3823 1\n O O34 1 0.3882 0.4077 0.1837 1\n O O35 1 0.9053 0.9075 0.2170 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Co10O20Li\n_chemical_formula_sum \"Na6 Co10 O20 Li1\"\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8121 0.2514 0.8000 1.0000\n Na Na2 1.0000 0.3179 0.7508 0.8002 1.0000\n Na Na3 1.0000 0.0188 0.2491 0.1949 1.0000\n Na Na4 1.0000 0.5054 0.7442 0.1935 1.0000\n Na Na5 1.0000 0.6228 0.2487 0.4045 1.0000\n Na Na6 1.0000 0.1111 0.7444 0.4068 1.0000\n Co Co1 1.0000 0.9090 0.5074 0.7999 1.0000\n Co Co2 1.0000 0.3977 0.0153 0.8002 1.0000\n Co Co3 1.0000 0.4961 0.4981 0.9960 1.0000\n Co Co4 1.0000 0.9946 0.9903 0.9985 1.0000\n Co Co5 1.0000 0.3000 0.4981 0.6038 1.0000\n Co Co6 1.0000 0.7975 0.9901 0.6024 1.0000\n Co Co7 1.0000 0.6049 0.0030 0.2047 1.0000\n Co Co8 1.0000 0.0986 0.5021 0.1958 1.0000\n Co Co9 1.0000 0.1995 0.0027 0.3942 1.0000\n Co Co10 1.0000 0.7027 0.5020 0.4041 1.0000\n O O1 1.0000 0.0883 0.0943 0.7998 1.0000\n O O2 1.0000 0.5889 0.5857 0.8000 1.0000\n O O3 1.0000 0.2096 0.4160 0.7999 1.0000\n O O4 1.0000 0.6838 0.9076 0.8012 1.0000\n O O5 1.0000 0.3060 0.0928 0.2140 1.0000\n O O6 1.0000 0.7865 0.5869 0.2001 1.0000\n O O7 1.0000 0.8928 0.0924 0.3847 1.0000\n O O8 1.0000 0.3865 0.5870 0.4001 1.0000\n O O9 1.0000 0.7078 0.0948 0.0185 1.0000\n O O10 1.0000 0.2116 0.5950 0.9881 1.0000\n O O11 1.0000 0.4911 0.0946 0.5820 1.0000\n O O12 1.0000 0.0234 0.5949 0.6120 1.0000\n O O13 1.0000 0.8112 0.4161 0.9954 1.0000\n O O14 1.0000 0.3252 0.9108 0.0184 1.0000\n O O15 1.0000 0.6155 0.4160 0.6043 1.0000\n O O16 1.0000 0.1064 0.9103 0.5828 1.0000\n O O17 1.0000 0.0045 0.4076 0.4161 1.0000\n O O18 1.0000 0.4870 0.9082 0.3823 1.0000\n O O19 1.0000 0.3882 0.4077 0.1837 1.0000\n O O20 1.0000 0.9053 0.9075 0.2170 1.0000\n Li Li1 1.0000 0.5279 0.0939 0.1060 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 12 and 5 that are 0.7100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Mn2P2O8F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn2P2O8F3\n_chemical_formula_sum 'Li3 Mn2 P2 O8 F3'\n_cell_volume 217.8185\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2080 0.2372 0.0053 1\n Li Li1 1 0.2319 0.7088 0.0597 1\n Li Li2 1 0.7581 0.7897 0.0034 1\n Mn Mn3 1 0.2033 0.1954 0.6014 1\n Mn Mn4 1 0.8055 0.8106 0.3842 1\n P P5 1 0.7590 0.2418 0.4994 1\n P P6 1 0.2606 0.7428 0.4967 1\n O O7 1 0.8605 0.1532 0.3101 1\n O O8 1 0.4782 0.1527 0.6726 1\n O O9 1 0.8548 0.1381 0.6861 1\n O O10 1 0.8468 0.5243 0.3241 1\n O O11 1 0.1765 0.4596 0.6846 1\n O O12 1 0.5369 0.8289 0.3089 1\n O O13 1 0.1537 0.8304 0.3217 1\n O O14 1 0.1763 0.8503 0.6712 1\n F F15 1 0.0085 0.9746 0.0167 1\n F F16 1 0.3399 0.4322 0.2236 1\n F F17 1 0.6166 0.6545 0.7304 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Mn2P2O8F3Ra\n_chemical_formula_sum \"Li3 Mn2 P2 O8 F3 Ra1\"\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2080 0.2372 0.0053 1.0000\n Li Li2 1.0000 0.2319 0.7088 0.0597 1.0000\n Li Li3 1.0000 0.7581 0.7897 0.0034 1.0000\n Mn Mn1 1.0000 0.2033 0.1954 0.6014 1.0000\n Mn Mn2 1.0000 0.8055 0.8106 0.3842 1.0000\n P P1 1.0000 0.7590 0.2418 0.4994 1.0000\n P P2 1.0000 0.2606 0.7428 0.4967 1.0000\n O O1 1.0000 0.8605 0.1532 0.3101 1.0000\n O O2 1.0000 0.4782 0.1527 0.6726 1.0000\n O O3 1.0000 0.8548 0.1381 0.6861 1.0000\n O O4 1.0000 0.8468 0.5243 0.3241 1.0000\n O O5 1.0000 0.1765 0.4596 0.6846 1.0000\n O O6 1.0000 0.5369 0.8289 0.3089 1.0000\n O O7 1.0000 0.1537 0.8304 0.3217 1.0000\n O O8 1.0000 0.1763 0.8503 0.6712 1.0000\n F F1 1.0000 0.0085 0.9746 0.0167 1.0000\n F F2 1.0000 0.3399 0.4322 0.2236 1.0000\n F F3 1.0000 0.6166 0.6545 0.7304 1.0000\n Ra Ra1 1.0000 0.5778 0.7207 0.3440 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 25 and 15 that are 2.2300 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_LiVPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO5\n_chemical_formula_sum 'Li4 V4 P4 O20'\n_cell_volume 412.0926\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9887 0.4088 0.1960 1\n Li Li1 1 0.4889 0.9086 0.6964 1\n Li Li2 1 0.5111 0.0914 0.3036 1\n Li Li3 1 0.0113 0.5912 0.8040 1\n V V4 1 0.3855 0.3416 0.9428 1\n V V5 1 0.6147 0.6582 0.0571 1\n V V6 1 0.8852 0.8418 0.4429 1\n V V7 1 0.1146 0.1583 0.5571 1\n P P8 1 0.0412 0.9947 0.1641 1\n P P9 1 0.5413 0.4948 0.6641 1\n P P10 1 0.4587 0.5053 0.3359 1\n P P11 1 0.9587 0.0052 0.8360 1\n O O12 1 0.6382 0.3860 0.3009 1\n O O13 1 0.1384 0.8861 0.8012 1\n O O14 1 0.8616 0.1139 0.1988 1\n O O15 1 0.3619 0.6141 0.6991 1\n O O16 1 0.7709 0.0110 0.5121 1\n O O17 1 0.2711 0.5108 0.0120 1\n O O18 1 0.7292 0.4890 0.9879 1\n O O19 1 0.2289 0.9890 0.4879 1\n O O20 1 0.9046 0.7996 0.1210 1\n O O21 1 0.4044 0.2999 0.6209 1\n O O22 1 0.5955 0.7001 0.3790 1\n O O23 1 0.0954 0.2004 0.8790 1\n O O24 1 0.1348 0.9391 0.2768 1\n O O25 1 0.6350 0.4387 0.7767 1\n O O26 1 0.3651 0.5613 0.2232 1\n O O27 1 0.8651 0.0609 0.7232 1\n O O28 1 0.3128 0.1211 0.0639 1\n O O29 1 0.8128 0.6212 0.5639 1\n O O30 1 0.1871 0.3788 0.4361 1\n O O31 1 0.6872 0.8788 0.9362 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4P4O20Na\n_chemical_formula_sum \"Li4 V4 P4 O20 Na1\"\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9887 0.4088 0.1960 1.0000\n Li Li2 1.0000 0.4889 0.9086 0.6964 1.0000\n Li Li3 1.0000 0.5111 0.0914 0.3036 1.0000\n Li Li4 1.0000 0.0113 0.5912 0.8040 1.0000\n V V1 1.0000 0.3855 0.3416 0.9428 1.0000\n V V2 1.0000 0.6147 0.6582 0.0571 1.0000\n V V3 1.0000 0.8852 0.8418 0.4429 1.0000\n V V4 1.0000 0.1146 0.1583 0.5571 1.0000\n P P1 1.0000 0.0412 0.9947 0.1641 1.0000\n P P2 1.0000 0.5413 0.4948 0.6641 1.0000\n P P3 1.0000 0.4587 0.5053 0.3359 1.0000\n P P4 1.0000 0.9587 0.0052 0.8360 1.0000\n O O1 1.0000 0.6382 0.3860 0.3009 1.0000\n O O2 1.0000 0.1384 0.8861 0.8012 1.0000\n O O3 1.0000 0.8616 0.1139 0.1988 1.0000\n O O4 1.0000 0.3619 0.6141 0.6991 1.0000\n O O5 1.0000 0.7709 0.0110 0.5121 1.0000\n O O6 1.0000 0.2711 0.5108 0.0120 1.0000\n O O7 1.0000 0.7292 0.4890 0.9879 1.0000\n O O8 1.0000 0.2289 0.9890 0.4879 1.0000\n O O9 1.0000 0.9046 0.7996 0.1210 1.0000\n O O10 1.0000 0.4044 0.2999 0.6209 1.0000\n O O11 1.0000 0.5955 0.7001 0.3790 1.0000\n O O12 1.0000 0.0954 0.2004 0.8790 1.0000\n O O13 1.0000 0.1348 0.9391 0.2768 1.0000\n O O14 1.0000 0.6350 0.4387 0.7767 1.0000\n O O15 1.0000 0.3651 0.5613 0.2232 1.0000\n O O16 1.0000 0.8651 0.0610 0.7232 1.0000\n O O17 1.0000 0.3128 0.1211 0.0639 1.0000\n O O18 1.0000 0.8128 0.6212 0.5639 1.0000\n O O19 1.0000 0.1871 0.3788 0.4361 1.0000\n O O20 1.0000 0.6872 0.8788 0.9362 1.0000\n Na Na1 1.0000 0.3955 0.5925 0.7087 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 5 and 15 that are 2.9200 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_KMnIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnIO6\n_chemical_formula_sum 'K4 Mn4 I4 O24'\n_cell_volume 555.0437\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3332 0.1250 1\n K K1 1 0.6672 0.3347 0.3751 1\n K K2 1 0.6654 0.3321 0.6249 1\n K K3 1 0.6669 0.3333 0.8749 1\n Mn Mn4 1 0.3242 0.6713 0.5000 1\n Mn Mn5 1 0.3335 0.6662 0.7500 1\n Mn Mn6 1 0.3330 0.6669 1.0000 1\n Mn Mn7 1 0.3329 0.6669 0.2500 1\n I I8 1 0.0004 0.9998 1.0000 1\n I I9 1 0.0004 0.9999 0.2500 1\n I I10 1 0.9996 0.0002 0.5000 1\n I I11 1 0.0005 0.9998 0.7500 1\n O O12 1 0.0446 0.3273 0.2058 1\n O O13 1 0.0723 0.3422 0.4552 1\n O O14 1 0.0464 0.3289 0.7059 1\n O O15 1 0.0444 0.3273 0.9558 1\n O O16 1 0.2835 0.9542 0.2059 1\n O O17 1 0.2790 0.9452 0.4554 1\n O O18 1 0.2822 0.9508 0.7059 1\n O O19 1 0.2834 0.9543 0.9559 1\n O O20 1 0.2851 0.3308 0.0441 1\n O O21 1 0.2853 0.3308 0.2942 1\n O O22 1 0.2688 0.3257 0.5456 1\n O O23 1 0.2843 0.3344 0.7942 1\n O O24 1 0.6695 0.7149 0.2059 1\n O O25 1 0.6729 0.7311 0.4545 1\n O O26 1 0.6659 0.7159 0.7058 1\n O O27 1 0.6694 0.7148 0.9558 1\n O O28 1 0.6722 0.9556 0.0442 1\n O O29 1 0.6723 0.9558 0.2942 1\n O O30 1 0.6597 0.9296 0.5447 1\n O O31 1 0.6706 0.9531 0.7941 1\n O O32 1 0.0454 0.7171 0.0441 1\n O O33 1 0.0454 0.7169 0.2941 1\n O O34 1 0.0574 0.7207 0.5448 1\n O O35 1 0.0492 0.7183 0.7941 1\n", + "output": "data_image0\n_chemical_formula_structural K4Mn4I4O24Hf\n_chemical_formula_sum \"K4 Mn4 I4 O24 Hf1\"\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6667 0.3332 0.1250 1.0000\n K K2 1.0000 0.6672 0.3347 0.3751 1.0000\n K K3 1.0000 0.6654 0.3321 0.6249 1.0000\n K K4 1.0000 0.6669 0.3333 0.8749 1.0000\n Mn Mn1 1.0000 0.3242 0.6713 0.5000 1.0000\n Mn Mn2 1.0000 0.3335 0.6662 0.7500 1.0000\n Mn Mn3 1.0000 0.3330 0.6669 1.0000 1.0000\n Mn Mn4 1.0000 0.3329 0.6669 0.2500 1.0000\n I I1 1.0000 0.0004 0.9998 1.0000 1.0000\n I I2 1.0000 0.0004 0.9999 0.2500 1.0000\n I I3 1.0000 0.9996 0.0002 0.5000 1.0000\n I I4 1.0000 0.0005 0.9997 0.7500 1.0000\n O O1 1.0000 0.0446 0.3273 0.2058 1.0000\n O O2 1.0000 0.0723 0.3422 0.4552 1.0000\n O O3 1.0000 0.0464 0.3289 0.7059 1.0000\n O O4 1.0000 0.0444 0.3273 0.9558 1.0000\n O O5 1.0000 0.2835 0.9542 0.2059 1.0000\n O O6 1.0000 0.2790 0.9452 0.4554 1.0000\n O O7 1.0000 0.2822 0.9508 0.7059 1.0000\n O O8 1.0000 0.2834 0.9543 0.9559 1.0000\n O O9 1.0000 0.2851 0.3308 0.0441 1.0000\n O O10 1.0000 0.2853 0.3308 0.2942 1.0000\n O O11 1.0000 0.2688 0.3257 0.5456 1.0000\n O O12 1.0000 0.2843 0.3344 0.7942 1.0000\n O O13 1.0000 0.6695 0.7149 0.2059 1.0000\n O O14 1.0000 0.6729 0.7311 0.4545 1.0000\n O O15 1.0000 0.6659 0.7159 0.7058 1.0000\n O O16 1.0000 0.6694 0.7148 0.9558 1.0000\n O O17 1.0000 0.6722 0.9556 0.0442 1.0000\n O O18 1.0000 0.6723 0.9558 0.2942 1.0000\n O O19 1.0000 0.6597 0.9296 0.5447 1.0000\n O O20 1.0000 0.6706 0.9531 0.7941 1.0000\n O O21 1.0000 0.0454 0.7171 0.0441 1.0000\n O O22 1.0000 0.0454 0.7169 0.2941 1.0000\n O O23 1.0000 0.0574 0.7207 0.5448 1.0000\n O O24 1.0000 0.0492 0.7183 0.7941 1.0000\n Hf Hf1 1.0000 0.1741 0.4793 0.8635 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 19 and 12 that are 2.2100 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_LaFeTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaFeTeO6\n_chemical_formula_sum 'La4 Fe4 Te4 O24'\n_cell_volume 501.5087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.0000 1\n La La1 1 0.5000 0.5000 0.5000 1\n La La2 1 0.0000 1.0000 0.0000 1\n La La3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.7500 0.8335 1\n Fe Fe5 1 0.0000 0.2500 0.6665 1\n Fe Fe6 1 1.0000 0.7500 0.3335 1\n Fe Fe7 1 0.5000 0.2500 0.1664 1\n Te Te8 1 0.0000 0.7500 0.6672 1\n Te Te9 1 0.5000 0.7500 0.1673 1\n Te Te10 1 0.0000 0.2500 0.3328 1\n Te Te11 1 0.5000 0.2500 0.8327 1\n O O12 1 0.6953 0.6441 0.6827 1\n O O13 1 0.1953 0.6441 0.1827 1\n O O14 1 0.6953 0.1441 0.3173 1\n O O15 1 0.1953 0.1441 0.8174 1\n O O16 1 0.3047 0.3559 0.3173 1\n O O17 1 0.8047 0.3559 0.8174 1\n O O18 1 0.3047 0.8559 0.6827 1\n O O19 1 0.8047 0.8559 0.1827 1\n O O20 1 0.1756 0.6441 0.8119 1\n O O21 1 0.6756 0.6441 0.3119 1\n O O22 1 0.1756 0.1441 0.1881 1\n O O23 1 0.6756 0.1441 0.6881 1\n O O24 1 0.8244 0.3559 0.1881 1\n O O25 1 0.3244 0.3559 0.6881 1\n O O26 1 0.8244 0.8559 0.8119 1\n O O27 1 0.3244 0.8559 0.3119 1\n O O28 1 0.1303 0.6446 0.5069 1\n O O29 1 0.6303 0.6446 0.0069 1\n O O30 1 0.1303 0.1446 0.4931 1\n O O31 1 0.6303 0.1446 0.9931 1\n O O32 1 0.8697 0.3554 0.4931 1\n O O33 1 0.3697 0.3554 0.9931 1\n O O34 1 0.8697 0.8554 0.5069 1\n O O35 1 0.3697 0.8554 0.0069 1\n", + "output": "data_image0\n_chemical_formula_structural La4Fe4Te4O24Dy\n_chemical_formula_sum \"La4 Fe4 Te4 O24 Dy1\"\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 1e-06 0.5000 9e-06 1.0000\n La La2 1.0000 0.5000 0.5000 0.5000 1.0000\n La La3 1.0000 0.0000 1.0000 6e-06 1.0000\n La La4 1.0000 0.5000 2e-06 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.7500 0.8335 1.0000\n Fe Fe2 1.0000 0.0000 0.2500 0.6665 1.0000\n Fe Fe3 1.0000 1.0000 0.7500 0.3335 1.0000\n Fe Fe4 1.0000 0.5000 0.2500 0.1664 1.0000\n Te Te1 1.0000 0.0000 0.7500 0.6672 1.0000\n Te Te2 1.0000 0.5000 0.7500 0.1672 1.0000\n Te Te3 1.0000 1e-06 0.2500 0.3328 1.0000\n Te Te4 1.0000 0.5000 0.2500 0.8327 1.0000\n O O1 1.0000 0.6953 0.6441 0.6827 1.0000\n O O2 1.0000 0.1953 0.6441 0.1827 1.0000\n O O3 1.0000 0.6953 0.1441 0.3173 1.0000\n O O4 1.0000 0.1953 0.1441 0.8174 1.0000\n O O5 1.0000 0.3047 0.3559 0.3173 1.0000\n O O6 1.0000 0.8047 0.3559 0.8174 1.0000\n O O7 1.0000 0.3047 0.8559 0.6827 1.0000\n O O8 1.0000 0.8047 0.8559 0.1827 1.0000\n O O9 1.0000 0.1756 0.6441 0.8119 1.0000\n O O10 1.0000 0.6756 0.6441 0.3119 1.0000\n O O11 1.0000 0.1756 0.1441 0.1881 1.0000\n O O12 1.0000 0.6756 0.1441 0.6881 1.0000\n O O13 1.0000 0.8244 0.3559 0.1881 1.0000\n O O14 1.0000 0.3244 0.3559 0.6881 1.0000\n O O15 1.0000 0.8244 0.8559 0.8119 1.0000\n O O16 1.0000 0.3244 0.8559 0.3119 1.0000\n O O17 1.0000 0.1303 0.6446 0.5069 1.0000\n O O18 1.0000 0.6303 0.6446 0.0069 1.0000\n O O19 1.0000 0.1303 0.1446 0.4931 1.0000\n O O20 1.0000 0.6303 0.1446 0.9931 1.0000\n O O21 1.0000 0.8697 0.3554 0.4931 1.0000\n O O22 1.0000 0.3697 0.3554 0.9931 1.0000\n O O23 1.0000 0.8697 0.8554 0.5069 1.0000\n O O24 1.0000 0.3697 0.8554 0.0069 1.0000\n Dy Dy1 1.0000 0.7572 0.7640 0.3995 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 13 and 0 that are 2.8000 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Mn3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3TeO8\n_chemical_formula_sum 'Li6 Mn6 Te2 O16'\n_cell_volume 340.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2152 0.7582 0.7382 1\n Li Li1 1 0.7853 0.2408 0.2618 1\n Li Li2 1 0.7518 0.7465 0.7500 1\n Li Li3 1 0.2482 0.2530 0.2501 1\n Li Li4 1 0.2608 0.7162 0.2380 1\n Li Li5 1 0.7397 0.2837 0.7620 1\n Mn Mn6 1 0.9991 0.5004 0.0001 1\n Mn Mn7 1 0.5005 0.0001 0.5003 1\n Mn Mn8 1 0.4995 0.0003 0.9998 1\n Mn Mn9 1 0.0006 0.0002 0.5004 1\n Mn Mn10 1 0.4994 0.4998 0.9998 1\n Mn Mn11 1 0.0003 0.5000 0.5000 1\n Te Te12 1 0.5003 0.5000 0.5000 1\n Te Te13 1 0.9997 0.0001 0.9999 1\n O O14 1 0.6723 0.6152 0.8964 1\n O O15 1 0.1150 0.1720 0.3966 1\n O O16 1 0.8858 0.8280 0.6036 1\n O O17 1 0.3268 0.3850 0.1036 1\n O O18 1 0.1636 0.6011 0.3925 1\n O O19 1 0.6737 0.1110 0.8872 1\n O O20 1 0.5959 0.6148 0.3791 1\n O O21 1 0.1135 0.0985 0.8797 1\n O O22 1 0.1018 0.6639 0.8913 1\n O O23 1 0.6109 0.1737 0.3871 1\n O O24 1 0.3258 0.8890 0.1125 1\n O O25 1 0.8369 0.3991 0.6076 1\n O O26 1 0.8858 0.9016 0.1200 1\n O O27 1 0.4046 0.3853 0.6210 1\n O O28 1 0.3899 0.8262 0.6131 1\n O O29 1 0.8974 0.3361 0.1085 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn6Te2O16Pr\n_chemical_formula_sum \"Li6 Mn6 Te2 O16 Pr1\"\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2152 0.7582 0.7382 1.0000\n Li Li2 1.0000 0.7853 0.2408 0.2618 1.0000\n Li Li3 1.0000 0.7518 0.7465 0.7500 1.0000\n Li Li4 1.0000 0.2482 0.2530 0.2501 1.0000\n Li Li5 1.0000 0.2608 0.7162 0.2380 1.0000\n Li Li6 1.0000 0.7397 0.2837 0.7620 1.0000\n Mn Mn1 1.0000 0.9991 0.5004 0.0001 1.0000\n Mn Mn2 1.0000 0.5005 0.0001 0.5003 1.0000\n Mn Mn3 1.0000 0.4995 0.0003 0.9998 1.0000\n Mn Mn4 1.0000 0.0006 0.0002 0.5004 1.0000\n Mn Mn5 1.0000 0.4994 0.4998 0.9998 1.0000\n Mn Mn6 1.0000 0.0003 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.5003 0.5000 0.5000 1.0000\n Te Te2 1.0000 0.9997 0.0001 0.9999 1.0000\n O O1 1.0000 0.6723 0.6152 0.8964 1.0000\n O O2 1.0000 0.1150 0.1720 0.3966 1.0000\n O O3 1.0000 0.8858 0.8280 0.6036 1.0000\n O O4 1.0000 0.3268 0.3850 0.1036 1.0000\n O O5 1.0000 0.1636 0.6011 0.3925 1.0000\n O O6 1.0000 0.6737 0.1110 0.8872 1.0000\n O O7 1.0000 0.5959 0.6148 0.3791 1.0000\n O O8 1.0000 0.1135 0.0985 0.8797 1.0000\n O O9 1.0000 0.1018 0.6639 0.8913 1.0000\n O O10 1.0000 0.6109 0.1737 0.3871 1.0000\n O O11 1.0000 0.3258 0.8890 0.1125 1.0000\n O O12 1.0000 0.8369 0.3991 0.6076 1.0000\n O O13 1.0000 0.8858 0.9016 0.1200 1.0000\n O O14 1.0000 0.4046 0.3853 0.6210 1.0000\n O O15 1.0000 0.3899 0.8262 0.6131 1.0000\n O O16 1.0000 0.8974 0.3361 0.1085 1.0000\n Pr Pr1 1.0000 0.6076 0.3790 0.8691 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 25 and 18 that are 1.6300 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2YNi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YNi3O7\n_chemical_formula_sum 'Ba4 Y2 Ni6 O14'\n_cell_volume 356.7008\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5912 0.8177 0.0912 1\n Ba Ba1 1 0.0912 0.8177 0.5912 1\n Ba Ba2 1 0.9088 0.1823 0.4088 1\n Ba Ba3 1 0.4088 0.1823 0.9088 1\n Y Y4 1 0.7500 0.5000 0.2500 1\n Y Y5 1 0.2500 0.5000 0.7500 1\n Ni Ni6 1 0.5000 0.9999 0.5000 1\n Ni Ni7 1 0.0000 1.0000 0.0000 1\n Ni Ni8 1 0.6707 0.6588 0.6707 1\n Ni Ni9 1 0.1713 0.6574 0.1714 1\n Ni Ni10 1 0.3293 0.3412 0.3293 1\n Ni Ni11 1 0.8286 0.3427 0.8286 1\n O O12 1 0.7632 1.0000 0.2369 1\n O O13 1 0.2368 1.0000 0.7632 1\n O O14 1 0.4377 0.6237 0.4377 1\n O O15 1 0.9385 0.6237 0.9385 1\n O O16 1 0.0615 0.3763 0.0615 1\n O O17 1 0.5623 0.3763 0.5623 1\n O O18 1 0.9386 0.6239 0.4375 1\n O O19 1 0.4375 0.6239 0.9386 1\n O O20 1 0.5625 0.3761 0.0614 1\n O O21 1 0.0614 0.3761 0.5625 1\n O O22 1 0.5817 0.8364 0.5817 1\n O O23 1 0.0811 0.8379 0.0811 1\n O O24 1 0.4182 0.1636 0.4183 1\n O O25 1 0.9189 0.1621 0.9189 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Y2Ni6O14Kr\n_chemical_formula_sum \"Ba4 Y2 Ni6 O14 Kr1\"\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5912 0.8177 0.0912 1.0000\n Ba Ba2 1.0000 0.0912 0.8177 0.5912 1.0000\n Ba Ba3 1.0000 0.9088 0.1823 0.4088 1.0000\n Ba Ba4 1.0000 0.4088 0.1823 0.9088 1.0000\n Y Y1 1.0000 0.7500 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.2500 0.5000 0.7500 1.0000\n Ni Ni1 1.0000 0.5000 0.9999 0.5000 1.0000\n Ni Ni2 1.0000 0.0000 1.0000 0.0000 1.0000\n Ni Ni3 1.0000 0.6707 0.6588 0.6707 1.0000\n Ni Ni4 1.0000 0.1713 0.6574 0.1714 1.0000\n Ni Ni5 1.0000 0.3293 0.3412 0.3293 1.0000\n Ni Ni6 1.0000 0.8286 0.3427 0.8286 1.0000\n O O1 1.0000 0.7632 1.0000 0.2369 1.0000\n O O2 1.0000 0.2368 1.0000 0.7632 1.0000\n O O3 1.0000 0.4377 0.6237 0.4377 1.0000\n O O4 1.0000 0.9385 0.6237 0.9385 1.0000\n O O5 1.0000 0.0615 0.3763 0.0615 1.0000\n O O6 1.0000 0.5623 0.3763 0.5623 1.0000\n O O7 1.0000 0.9386 0.6239 0.4375 1.0000\n O O8 1.0000 0.4375 0.6239 0.9386 1.0000\n O O9 1.0000 0.5625 0.3761 0.0614 1.0000\n O O10 1.0000 0.0614 0.3761 0.5625 1.0000\n O O11 1.0000 0.5817 0.8364 0.5817 1.0000\n O O12 1.0000 0.0811 0.8379 0.0811 1.0000\n O O13 1.0000 0.4182 0.1636 0.4183 1.0000\n O O14 1.0000 0.9189 0.1621 0.9189 1.0000\n Kr Kr1 1.0000 0.9246 0.2943 0.7811 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 32 and 29 that are 4.2500 Å from 32 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ti2Mn3O10\n_chemical_formula_sum 'Li4 Ti4 Mn6 O20'\n_cell_volume 378.6867\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2397 0.4587 0.4028 1\n Li Li1 1 0.2395 0.9588 0.4027 1\n Li Li2 1 0.7675 0.0387 0.5935 1\n Li Li3 1 0.7669 0.5388 0.5931 1\n Ti Ti4 1 0.1305 0.3428 0.6816 1\n Ti Ti5 1 0.1311 0.8426 0.6818 1\n Ti Ti6 1 0.8609 0.1521 0.3201 1\n Ti Ti7 1 0.8613 0.6523 0.3202 1\n Mn Mn8 1 0.9956 0.7491 0.9969 1\n Mn Mn9 1 0.6938 0.9428 0.8968 1\n Mn Mn10 1 0.3039 0.5604 0.1050 1\n Mn Mn11 1 0.9956 0.2490 0.9970 1\n Mn Mn12 1 0.6934 0.4428 0.8969 1\n Mn Mn13 1 0.3042 0.0606 0.1050 1\n O O14 1 0.0089 0.0405 0.8506 1\n O O15 1 0.0087 0.5406 0.8508 1\n O O16 1 0.9545 0.4579 0.1255 1\n O O17 1 0.9546 0.9578 0.1253 1\n O O18 1 0.3519 0.3643 0.9355 1\n O O19 1 0.3522 0.8644 0.9355 1\n O O20 1 0.6500 0.1345 0.0655 1\n O O21 1 0.6497 0.6346 0.0659 1\n O O22 1 0.0950 0.1455 0.5171 1\n O O23 1 0.0953 0.6454 0.5172 1\n O O24 1 0.9231 0.3562 0.4845 1\n O O25 1 0.9239 0.8562 0.4848 1\n O O26 1 0.1783 0.2411 0.2106 1\n O O27 1 0.1783 0.7411 0.2106 1\n O O28 1 0.8179 0.2646 0.7825 1\n O O29 1 0.8179 0.7645 0.7825 1\n O O30 1 0.4749 0.4362 0.6875 1\n O O31 1 0.4753 0.9362 0.6876 1\n O O32 1 0.5526 0.0645 0.3435 1\n O O33 1 0.5529 0.5645 0.3435 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti4Mn6O21\n_chemical_formula_sum \"Li4 Ti4 Mn6 O21\"\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2397 0.4587 0.4028 1.0000\n Li Li2 1.0000 0.2395 0.9588 0.4027 1.0000\n Li Li3 1.0000 0.7675 0.0387 0.5935 1.0000\n Li Li4 1.0000 0.7669 0.5388 0.5931 1.0000\n Ti Ti1 1.0000 0.1305 0.3428 0.6816 1.0000\n Ti Ti2 1.0000 0.1311 0.8426 0.6818 1.0000\n Ti Ti3 1.0000 0.8609 0.1521 0.3201 1.0000\n Ti Ti4 1.0000 0.8613 0.6523 0.3202 1.0000\n Mn Mn1 1.0000 0.9956 0.7491 0.9969 1.0000\n Mn Mn2 1.0000 0.6938 0.9428 0.8968 1.0000\n Mn Mn3 1.0000 0.3039 0.5604 0.1050 1.0000\n Mn Mn4 1.0000 0.9956 0.2490 0.9970 1.0000\n Mn Mn5 1.0000 0.6934 0.4428 0.8969 1.0000\n Mn Mn6 1.0000 0.3042 0.0606 0.1050 1.0000\n O O1 1.0000 0.0089 0.0405 0.8506 1.0000\n O O2 1.0000 0.0087 0.5406 0.8508 1.0000\n O O3 1.0000 0.9545 0.4579 0.1255 1.0000\n O O4 1.0000 0.9546 0.9578 0.1253 1.0000\n O O5 1.0000 0.3519 0.3643 0.9355 1.0000\n O O6 1.0000 0.3522 0.8644 0.9355 1.0000\n O O7 1.0000 0.6500 0.1345 0.0655 1.0000\n O O8 1.0000 0.6497 0.6346 0.0659 1.0000\n O O9 1.0000 0.0950 0.1455 0.5171 1.0000\n O O10 1.0000 0.0953 0.6454 0.5172 1.0000\n O O11 1.0000 0.9231 0.3562 0.4845 1.0000\n O O12 1.0000 0.9239 0.8562 0.4848 1.0000\n O O13 1.0000 0.1783 0.2411 0.2106 1.0000\n O O14 1.0000 0.1783 0.7411 0.2106 1.0000\n O O15 1.0000 0.8179 0.2646 0.7825 1.0000\n O O16 1.0000 0.8179 0.7645 0.7825 1.0000\n O O17 1.0000 0.4749 0.4362 0.6875 1.0000\n O O18 1.0000 0.4753 0.9362 0.6876 1.0000\n O O19 1.0000 0.5526 0.0645 0.3435 1.0000\n O O20 1.0000 0.5529 0.5645 0.3435 1.0000\n O O21 1.0000 0.7302 0.5330 0.6373 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 5 and 14 that are 1.5600 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Cr3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr3SnO8\n_chemical_formula_sum 'Li4 Cr6 Sn2 O16'\n_cell_volume 313.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1239 0.0655 0.1813 1\n Li Li1 1 0.1230 0.5656 0.6813 1\n Li Li2 1 0.8770 0.4344 0.3188 1\n Li Li3 1 0.8761 0.9344 0.8187 1\n Cr Cr4 1 0.5001 0.0000 1.0000 1\n Cr Cr5 1 0.0001 0.0003 0.5000 1\n Cr Cr6 1 1.0000 0.5000 0.0000 1\n Cr Cr7 1 0.5001 0.9999 0.5001 1\n Cr Cr8 1 0.4998 0.5000 0.0000 1\n Cr Cr9 1 0.4999 0.5000 0.4999 1\n Sn Sn10 1 0.5043 0.2501 0.7500 1\n Sn Sn11 1 0.4957 0.7500 0.2500 1\n O O12 1 0.2765 0.1487 0.3997 1\n O O13 1 0.2718 0.6488 0.8997 1\n O O14 1 0.7281 0.3512 0.1003 1\n O O15 1 0.7235 0.8512 0.6003 1\n O O16 1 0.7178 0.3626 0.6140 1\n O O17 1 0.7136 0.8661 0.1130 1\n O O18 1 0.2569 0.9012 0.6155 1\n O O19 1 0.2597 0.4011 0.1155 1\n O O20 1 0.2655 0.3662 0.6130 1\n O O21 1 0.2588 0.8626 0.1140 1\n O O22 1 0.7413 0.1374 0.8860 1\n O O23 1 0.7345 0.6340 0.3870 1\n O O24 1 0.7402 0.5989 0.8846 1\n O O25 1 0.7430 0.0989 0.3845 1\n O O26 1 0.2865 0.1339 0.8871 1\n O O27 1 0.2821 0.6373 0.3860 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr6Sn2O16Mg\n_chemical_formula_sum \"Li4 Cr6 Sn2 O16 Mg1\"\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1239 0.0655 0.1813 1.0000\n Li Li2 1.0000 0.1230 0.5656 0.6813 1.0000\n Li Li3 1.0000 0.8770 0.4344 0.3188 1.0000\n Li Li4 1.0000 0.8761 0.9344 0.8187 1.0000\n Cr Cr1 1.0000 0.5001 0.0000 1.0000 1.0000\n Cr Cr2 1.0000 0.0001 0.0003 0.5000 1.0000\n Cr Cr3 1.0000 1.0000 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr5 1.0000 0.4998 0.5000 0.0000 1.0000\n Cr Cr6 1.0000 0.4999 0.5000 0.4999 1.0000\n Sn Sn1 1.0000 0.5043 0.2501 0.7500 1.0000\n Sn Sn2 1.0000 0.4957 0.7500 0.2500 1.0000\n O O1 1.0000 0.2765 0.1487 0.3997 1.0000\n O O2 1.0000 0.2718 0.6488 0.8997 1.0000\n O O3 1.0000 0.7281 0.3512 0.1003 1.0000\n O O4 1.0000 0.7235 0.8512 0.6003 1.0000\n O O5 1.0000 0.7178 0.3626 0.6140 1.0000\n O O6 1.0000 0.7136 0.8661 0.1130 1.0000\n O O7 1.0000 0.2569 0.9012 0.6155 1.0000\n O O8 1.0000 0.2597 0.4011 0.1155 1.0000\n O O9 1.0000 0.2655 0.3662 0.6130 1.0000\n O O10 1.0000 0.2588 0.8626 0.1140 1.0000\n O O11 1.0000 0.7413 0.1374 0.8860 1.0000\n O O12 1.0000 0.7345 0.6340 0.3870 1.0000\n O O13 1.0000 0.7402 0.5989 0.8846 1.0000\n O O14 1.0000 0.7430 0.0989 0.3845 1.0000\n O O15 1.0000 0.2865 0.1339 0.8871 1.0000\n O O16 1.0000 0.2821 0.6373 0.3860 1.0000\n Mg Mg1 1.0000 0.1734 0.0838 0.4049 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 2 and 16 that are 8.0100 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6Mn(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn(FeO3)2\n_chemical_formula_sum 'Li12 Mn2 Fe4 O12'\n_cell_volume 281.1909\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9900 0.3000 0.6863 1\n Li Li1 1 0.9941 0.8025 0.1866 1\n Li Li2 1 0.6378 0.3125 0.9614 1\n Li Li3 1 0.6351 0.8107 0.4626 1\n Li Li4 1 0.9665 0.1426 0.7959 1\n Li Li5 1 0.9787 0.6457 0.2964 1\n Li Li6 1 0.6632 0.4699 0.8521 1\n Li Li7 1 0.6542 0.9677 0.3512 1\n Li Li8 1 0.3321 0.1345 0.5160 1\n Li Li9 1 0.3318 0.6335 0.0173 1\n Li Li10 1 0.3007 0.4787 0.1311 1\n Li Li11 1 0.2976 0.9800 0.6298 1\n Mn Mn12 1 0.3149 0.8073 0.8245 1\n Mn Mn13 1 0.3136 0.3067 0.3233 1\n Fe Fe14 1 0.9866 0.4727 0.4951 1\n Fe Fe15 1 0.6501 0.6390 0.6581 1\n Fe Fe16 1 0.9798 0.9734 0.9897 1\n Fe Fe17 1 0.6467 0.1397 0.1523 1\n O O18 1 0.4891 0.3781 0.6375 1\n O O19 1 0.5030 0.8760 0.1417 1\n O O20 1 0.1374 0.2352 0.0069 1\n O O21 1 0.1268 0.7372 0.5073 1\n O O22 1 0.8407 0.2086 0.4708 1\n O O23 1 0.8375 0.7074 0.9679 1\n O O24 1 0.7912 0.4039 0.1752 1\n O O25 1 0.7912 0.9060 0.6799 1\n O O26 1 0.1533 0.0428 0.2974 1\n O O27 1 0.1734 0.5432 0.8085 1\n O O28 1 0.4563 0.0699 0.8408 1\n O O29 1 0.4826 0.5699 0.3532 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe4O12B\n_chemical_formula_sum \"Li12 Mn2 Fe4 O12 B1\"\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9900 0.3000 0.6863 1.0000\n Li Li2 1.0000 0.9941 0.8025 0.1866 1.0000\n Li Li3 1.0000 0.6378 0.3125 0.9614 1.0000\n Li Li4 1.0000 0.6351 0.8107 0.4626 1.0000\n Li Li5 1.0000 0.9665 0.1426 0.7959 1.0000\n Li Li6 1.0000 0.9787 0.6457 0.2964 1.0000\n Li Li7 1.0000 0.6632 0.4699 0.8521 1.0000\n Li Li8 1.0000 0.6542 0.9677 0.3512 1.0000\n Li Li9 1.0000 0.3321 0.1345 0.5160 1.0000\n Li Li10 1.0000 0.3318 0.6335 0.0173 1.0000\n Li Li11 1.0000 0.3007 0.4787 0.1311 1.0000\n Li Li12 1.0000 0.2976 0.9800 0.6298 1.0000\n Mn Mn1 1.0000 0.3149 0.8073 0.8245 1.0000\n Mn Mn2 1.0000 0.3136 0.3067 0.3233 1.0000\n Fe Fe1 1.0000 0.9866 0.4727 0.4951 1.0000\n Fe Fe2 1.0000 0.6501 0.6390 0.6581 1.0000\n Fe Fe3 1.0000 0.9798 0.9734 0.9897 1.0000\n Fe Fe4 1.0000 0.6467 0.1397 0.1523 1.0000\n O O1 1.0000 0.4891 0.3781 0.6375 1.0000\n O O2 1.0000 0.5030 0.8760 0.1417 1.0000\n O O3 1.0000 0.1374 0.2352 0.0069 1.0000\n O O4 1.0000 0.1268 0.7372 0.5073 1.0000\n O O5 1.0000 0.8407 0.2086 0.4708 1.0000\n O O6 1.0000 0.8375 0.7074 0.9679 1.0000\n O O7 1.0000 0.7912 0.4039 0.1752 1.0000\n O O8 1.0000 0.7912 0.9060 0.6799 1.0000\n O O9 1.0000 0.1533 0.0428 0.2974 1.0000\n O O10 1.0000 0.1734 0.5432 0.8085 1.0000\n O O11 1.0000 0.4563 0.0699 0.8408 1.0000\n O O12 1.0000 0.4826 0.5699 0.3532 1.0000\n B B1 1.0000 0.9184 0.8548 0.9846 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 3 and 9 that are 3.2700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Co4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co4(CuO4)3\n_chemical_formula_sum 'Co4 Cu3 O12'\n_cell_volume 185.9440\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0001 0.5000 0.0001 1\n Co Co1 1 0.0001 1.0000 0.5000 1\n Co Co2 1 0.4999 0.5000 0.5000 1\n Co Co3 1 0.5000 0.0000 0.9999 1\n Cu Cu4 1 0.5002 0.9999 0.5001 1\n Cu Cu5 1 0.9999 0.5002 0.5000 1\n Cu Cu6 1 0.5000 0.4999 0.0001 1\n O O7 1 0.1792 0.1371 0.6736 1\n O O8 1 0.8206 0.8631 0.3263 1\n O O9 1 0.1825 0.5012 0.3195 1\n O O10 1 0.3141 0.1835 0.1343 1\n O O11 1 0.8639 0.2949 0.1924 1\n O O12 1 0.5032 0.3317 0.8044 1\n O O13 1 0.6915 0.1719 0.5249 1\n O O14 1 0.1363 0.7050 0.8076 1\n O O15 1 0.8173 0.4989 0.6805 1\n O O16 1 0.6860 0.8165 0.8657 1\n O O17 1 0.4969 0.6682 0.1956 1\n O O18 1 0.3085 0.8281 0.4750 1\n", + "output": "data_image0\n_chemical_formula_structural Co4Cu3O12Db\n_chemical_formula_sum \"Co4 Cu3 O12 Db1\"\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0000 0.5000 0.0001 1.0000\n Co Co2 1.0000 0.0001 1.0000 0.5000 1.0000\n Co Co3 1.0000 0.4999 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.9999 1.0000\n Cu Cu1 1.0000 0.5002 0.9999 0.5001 1.0000\n Cu Cu2 1.0000 0.9999 0.5002 0.5000 1.0000\n Cu Cu3 1.0000 0.5000 0.4999 0.0001 1.0000\n O O1 1.0000 0.1792 0.1371 0.6736 1.0000\n O O2 1.0000 0.8206 0.8631 0.3263 1.0000\n O O3 1.0000 0.1825 0.5012 0.3195 1.0000\n O O4 1.0000 0.3141 0.1835 0.1343 1.0000\n O O5 1.0000 0.8639 0.2949 0.1924 1.0000\n O O6 1.0000 0.5032 0.3317 0.8044 1.0000\n O O7 1.0000 0.6915 0.1719 0.5249 1.0000\n O O8 1.0000 0.1363 0.7050 0.8076 1.0000\n O O9 1.0000 0.8173 0.4989 0.6805 1.0000\n O O10 1.0000 0.6860 0.8165 0.8657 1.0000\n O O11 1.0000 0.4968 0.6682 0.1956 1.0000\n O O12 1.0000 0.3085 0.8281 0.4750 1.0000\n Db Db1 1.0000 0.2155 0.4492 0.3902 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 23 and 36 that are 3.5600 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al16 F48'\n_cell_volume 775.8778\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.3364 0.6716 1\n Al Al1 1 0.5000 0.6636 0.6716 1\n Al Al2 1 0.1636 0.0000 0.6716 1\n Al Al3 1 0.8364 0.0000 0.6716 1\n Al Al4 1 0.3364 0.5000 0.3284 1\n Al Al5 1 0.0000 0.1636 0.3284 1\n Al Al6 1 0.0000 0.8364 0.3284 1\n Al Al7 1 0.6636 0.5000 0.3284 1\n Al Al8 1 0.5000 0.0000 0.5877 1\n Al Al9 1 0.0000 0.5000 0.4123 1\n Al Al10 1 0.5000 0.0000 0.0907 1\n Al Al11 1 0.0000 0.5000 0.9093 1\n Al Al12 1 0.2500 0.7500 0.0000 1\n Al Al13 1 0.2500 0.2500 0.0000 1\n Al Al14 1 0.7500 0.7500 0.0000 1\n Al Al15 1 0.7500 0.2500 0.0000 1\n F F16 1 0.5000 0.5000 0.7551 1\n F F17 1 0.0000 0.0000 0.7551 1\n F F18 1 0.0000 0.0000 0.2449 1\n F F19 1 0.5000 0.5000 0.2449 1\n F F20 1 0.1234 0.8766 0.5000 1\n F F21 1 0.3766 0.3766 0.5000 1\n F F22 1 0.6234 0.6234 0.5000 1\n F F23 1 0.8766 0.1234 0.5000 1\n F F24 1 0.3766 0.6234 0.5000 1\n F F25 1 0.1234 0.1234 0.5000 1\n F F26 1 0.8766 0.8766 0.5000 1\n F F27 1 0.6234 0.3766 0.5000 1\n F F28 1 0.5000 0.1736 0.5892 1\n F F29 1 0.5000 0.8264 0.5892 1\n F F30 1 0.3264 0.0000 0.5892 1\n F F31 1 0.1736 0.5000 0.4108 1\n F F32 1 0.6736 0.0000 0.5892 1\n F F33 1 0.8713 0.6287 0.9093 1\n F F34 1 0.1287 0.3713 0.9093 1\n F F35 1 0.1287 0.6287 0.9093 1\n F F36 1 0.6287 0.8713 0.0907 1\n F F37 1 0.3713 0.1287 0.0907 1\n F F38 1 0.3713 0.8713 0.0907 1\n F F39 1 0.6287 0.1287 0.0907 1\n F F40 1 0.6981 0.3722 0.1630 1\n F F41 1 0.8722 0.8019 0.1630 1\n F F42 1 0.1278 0.1981 0.1630 1\n F F43 1 0.3019 0.6278 0.1630 1\n F F44 1 0.8019 0.8722 0.8370 1\n F F45 1 0.1981 0.1278 0.8370 1\n F F46 1 0.3722 0.6981 0.8370 1\n F F47 1 0.6278 0.3019 0.8370 1\n F F48 1 0.8019 0.1278 0.8370 1\n F F49 1 0.6278 0.6981 0.8370 1\n F F50 1 0.3722 0.3019 0.8370 1\n F F51 1 0.1981 0.8722 0.8370 1\n F F52 1 0.6981 0.6278 0.1630 1\n F F53 1 0.3019 0.3722 0.1630 1\n F F54 1 0.1278 0.8019 0.1630 1\n F F55 1 0.8722 0.1981 0.1630 1\n F F56 1 0.0000 0.5000 0.1586 1\n F F57 1 0.5000 0.0000 0.8414 1\n F F58 1 0.0000 0.5000 0.6621 1\n F F59 1 0.5000 0.0000 0.3379 1\n F F60 1 0.8264 0.5000 0.4108 1\n F F61 1 0.0000 0.6736 0.4108 1\n F F62 1 0.0000 0.3264 0.4108 1\n F F63 1 0.8713 0.3713 0.9093 1\n", + "output": "data_image0\n_chemical_formula_structural Al16F48C\n_chemical_formula_sum \"Al16 F48 C1\"\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5000 0.3364 0.6716 1.0000\n Al Al2 1.0000 0.5000 0.6636 0.6716 1.0000\n Al Al3 1.0000 0.1636 0.0000 0.6716 1.0000\n Al Al4 1.0000 0.8364 0.0000 0.6716 1.0000\n Al Al5 1.0000 0.3364 0.5000 0.3284 1.0000\n Al Al6 1.0000 0.0000 0.1636 0.3284 1.0000\n Al Al7 1.0000 0.0000 0.8364 0.3284 1.0000\n Al Al8 1.0000 0.6636 0.5000 0.3284 1.0000\n Al Al9 1.0000 0.5000 0.0000 0.5877 1.0000\n Al Al10 1.0000 0.0000 0.5000 0.4123 1.0000\n Al Al11 1.0000 0.5000 0.0000 0.0907 1.0000\n Al Al12 1.0000 0.0000 0.5000 0.9093 1.0000\n Al Al13 1.0000 0.2500 0.7500 0.0000 1.0000\n Al Al14 1.0000 0.2500 0.2500 0.0000 1.0000\n Al Al15 1.0000 0.7500 0.7500 0.0000 1.0000\n Al Al16 1.0000 0.7500 0.2500 0.0000 1.0000\n F F1 1.0000 0.5000 0.5000 0.7551 1.0000\n F F2 1.0000 0.0000 0.0000 0.7551 1.0000\n F F3 1.0000 0.0000 0.0000 0.2449 1.0000\n F F4 1.0000 0.5000 0.5000 0.2449 1.0000\n F F5 1.0000 0.1234 0.8766 0.5000 1.0000\n F F6 1.0000 0.3766 0.3766 0.5000 1.0000\n F F7 1.0000 0.6234 0.6234 0.5000 1.0000\n F F8 1.0000 0.8766 0.1234 0.5000 1.0000\n F F9 1.0000 0.3766 0.6234 0.5000 1.0000\n F F10 1.0000 0.1234 0.1234 0.5000 1.0000\n F F11 1.0000 0.8766 0.8766 0.5000 1.0000\n F F12 1.0000 0.6234 0.3766 0.5000 1.0000\n F F13 1.0000 0.5000 0.1736 0.5892 1.0000\n F F14 1.0000 0.5000 0.8264 0.5892 1.0000\n F F15 1.0000 0.3264 0.0000 0.5892 1.0000\n F F16 1.0000 0.1736 0.5000 0.4108 1.0000\n F F17 1.0000 0.6736 0.0000 0.5892 1.0000\n F F18 1.0000 0.8713 0.6287 0.9093 1.0000\n F F19 1.0000 0.1287 0.3713 0.9093 1.0000\n F F20 1.0000 0.1287 0.6287 0.9093 1.0000\n F F21 1.0000 0.6287 0.8713 0.0907 1.0000\n F F22 1.0000 0.3713 0.1287 0.0907 1.0000\n F F23 1.0000 0.3713 0.8713 0.0907 1.0000\n F F24 1.0000 0.6287 0.1287 0.0907 1.0000\n F F25 1.0000 0.6981 0.3722 0.1630 1.0000\n F F26 1.0000 0.8722 0.8019 0.1630 1.0000\n F F27 1.0000 0.1278 0.1981 0.1630 1.0000\n F F28 1.0000 0.3019 0.6278 0.1630 1.0000\n F F29 1.0000 0.8019 0.8722 0.8370 1.0000\n F F30 1.0000 0.1981 0.1278 0.8370 1.0000\n F F31 1.0000 0.3722 0.6981 0.8370 1.0000\n F F32 1.0000 0.6278 0.3019 0.8370 1.0000\n F F33 1.0000 0.8019 0.1278 0.8370 1.0000\n F F34 1.0000 0.6278 0.6981 0.8370 1.0000\n F F35 1.0000 0.3722 0.3019 0.8370 1.0000\n F F36 1.0000 0.1981 0.8722 0.8370 1.0000\n F F37 1.0000 0.6981 0.6278 0.1630 1.0000\n F F38 1.0000 0.3019 0.3722 0.1630 1.0000\n F F39 1.0000 0.1278 0.8019 0.1630 1.0000\n F F40 1.0000 0.8722 0.1981 0.1630 1.0000\n F F41 1.0000 0.0000 0.5000 0.1586 1.0000\n F F42 1.0000 0.5000 0.0000 0.8414 1.0000\n F F43 1.0000 0.0000 0.5000 0.6621 1.0000\n F F44 1.0000 0.5000 0.0000 0.3379 1.0000\n F F45 1.0000 0.8264 0.5000 0.4108 1.0000\n F F46 1.0000 0.0000 0.6736 0.4108 1.0000\n F F47 1.0000 0.0000 0.3264 0.4108 1.0000\n F F48 1.0000 0.8713 0.3713 0.9093 1.0000\n C C1 1.0000 0.7748 0.4306 0.3319 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 57 and 26 that are 1.2300 Å from 57 in the cif file.", + "input": "# generated using pymatgen\ndata_YCu3(WO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu3(WO4)6\n_chemical_formula_sum 'Y2 Cu6 W12 O48'\n_cell_volume 867.7735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3400 0.5000 0.2500 1\n Y Y1 1 0.6600 0.5000 0.7500 1\n Cu Cu2 1 0.7071 0.3333 0.4147 1\n Cu Cu3 1 0.7071 0.6667 0.0853 1\n Cu Cu4 1 0.6950 0.0000 0.7500 1\n Cu Cu5 1 0.2929 0.6667 0.5853 1\n Cu Cu6 1 0.3050 0.0000 0.2500 1\n Cu Cu7 1 0.2929 0.3333 0.9147 1\n W W8 1 0.8258 0.9177 0.5840 1\n W W9 1 0.8257 0.2348 0.2524 1\n W W10 1 0.8336 0.5789 0.9235 1\n W W11 1 0.8336 0.4211 0.5765 1\n W W12 1 0.8257 0.7652 0.2476 1\n W W13 1 0.8258 0.0823 0.9160 1\n W W14 1 0.1742 0.0823 0.4160 1\n W W15 1 0.1664 0.4211 0.0765 1\n W W16 1 0.1743 0.7652 0.7476 1\n W W17 1 0.1664 0.5789 0.4235 1\n W W18 1 0.1742 0.9177 0.0840 1\n W W19 1 0.1743 0.2348 0.7524 1\n O O20 1 0.6729 0.3353 0.5192 1\n O O21 1 0.6583 0.6659 0.1923 1\n O O22 1 0.6654 0.0041 0.8543 1\n O O23 1 0.6654 0.9959 0.6457 1\n O O24 1 0.6583 0.3341 0.3077 1\n O O25 1 0.6729 0.6647 0.9808 1\n O O26 1 0.3271 0.6647 0.4808 1\n O O27 1 0.3346 0.9959 0.1457 1\n O O28 1 0.3417 0.3341 0.8077 1\n O O29 1 0.3346 0.0041 0.3543 1\n O O30 1 0.3271 0.3353 0.0192 1\n O O31 1 0.3417 0.6659 0.6923 1\n O O32 1 0.0993 0.8740 0.5238 1\n O O33 1 0.0949 0.2070 0.1883 1\n O O34 1 0.0949 0.5404 0.8544 1\n O O35 1 0.0949 0.4596 0.6456 1\n O O36 1 0.0949 0.7930 0.3117 1\n O O37 1 0.0993 0.1260 0.9762 1\n O O38 1 0.9007 0.1260 0.4762 1\n O O39 1 0.9051 0.4596 0.1456 1\n O O40 1 0.9051 0.7930 0.8117 1\n O O41 1 0.9051 0.5404 0.3544 1\n O O42 1 0.9007 0.8740 0.0238 1\n O O43 1 0.9051 0.2070 0.6883 1\n O O44 1 0.3861 0.5184 0.3718 1\n O O45 1 0.3973 0.8455 0.0460 1\n O O46 1 0.4014 0.1795 0.7080 1\n O O47 1 0.3973 0.1545 0.4540 1\n O O48 1 0.3861 0.4816 0.1282 1\n O O49 1 0.4014 0.8205 0.7920 1\n O O50 1 0.6139 0.4816 0.6282 1\n O O51 1 0.5986 0.8205 0.2920 1\n O O52 1 0.6027 0.1545 0.9540 1\n O O53 1 0.6027 0.8455 0.5460 1\n O O54 1 0.5986 0.1795 0.2080 1\n O O55 1 0.6139 0.5184 0.8718 1\n O O56 1 0.1106 0.3741 0.5187 1\n O O57 1 0.1069 0.7061 0.1840 1\n O O58 1 0.1079 0.0405 0.8505 1\n O O59 1 0.8894 0.6259 0.4813 1\n O O60 1 0.8921 0.9595 0.1495 1\n O O61 1 0.8931 0.2939 0.8160 1\n O O62 1 0.1079 0.9595 0.6495 1\n O O63 1 0.1069 0.2939 0.3160 1\n O O64 1 0.1106 0.6259 0.9813 1\n O O65 1 0.8921 0.0405 0.3505 1\n O O66 1 0.8894 0.3741 0.0187 1\n O O67 1 0.8931 0.7061 0.6840 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Cu6W12O48La\n_chemical_formula_sum \"Y2 Cu6 W12 O48 La1\"\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3400 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.6600 0.5000 0.7500 1.0000\n Cu Cu1 1.0000 0.7071 0.3333 0.4147 1.0000\n Cu Cu2 1.0000 0.7071 0.6667 0.0853 1.0000\n Cu Cu3 1.0000 0.6950 0.0000 0.7500 1.0000\n Cu Cu4 1.0000 0.2929 0.6667 0.5853 1.0000\n Cu Cu5 1.0000 0.3050 0.0000 0.2500 1.0000\n Cu Cu6 1.0000 0.2929 0.3333 0.9147 1.0000\n W W1 1.0000 0.8258 0.9177 0.5840 1.0000\n W W2 1.0000 0.8257 0.2348 0.2524 1.0000\n W W3 1.0000 0.8336 0.5789 0.9235 1.0000\n W W4 1.0000 0.8336 0.4211 0.5765 1.0000\n W W5 1.0000 0.8257 0.7652 0.2476 1.0000\n W W6 1.0000 0.8258 0.0823 0.9160 1.0000\n W W7 1.0000 0.1742 0.0823 0.4160 1.0000\n W W8 1.0000 0.1664 0.4211 0.0765 1.0000\n W W9 1.0000 0.1743 0.7652 0.7476 1.0000\n W W10 1.0000 0.1664 0.5789 0.4235 1.0000\n W W11 1.0000 0.1742 0.9177 0.0840 1.0000\n W W12 1.0000 0.1743 0.2348 0.7524 1.0000\n O O1 1.0000 0.6729 0.3353 0.5192 1.0000\n O O2 1.0000 0.6583 0.6659 0.1923 1.0000\n O O3 1.0000 0.6654 0.0041 0.8543 1.0000\n O O4 1.0000 0.6654 0.9959 0.6457 1.0000\n O O5 1.0000 0.6583 0.3341 0.3077 1.0000\n O O6 1.0000 0.6729 0.6647 0.9808 1.0000\n O O7 1.0000 0.3271 0.6647 0.4808 1.0000\n O O8 1.0000 0.3346 0.9959 0.1457 1.0000\n O O9 1.0000 0.3417 0.3341 0.8077 1.0000\n O O10 1.0000 0.3346 0.0041 0.3543 1.0000\n O O11 1.0000 0.3271 0.3353 0.0192 1.0000\n O O12 1.0000 0.3417 0.6659 0.6923 1.0000\n O O13 1.0000 0.0993 0.8740 0.5238 1.0000\n O O14 1.0000 0.0949 0.2070 0.1883 1.0000\n O O15 1.0000 0.0949 0.5404 0.8544 1.0000\n O O16 1.0000 0.0949 0.4596 0.6456 1.0000\n O O17 1.0000 0.0949 0.7930 0.3117 1.0000\n O O18 1.0000 0.0993 0.1260 0.9762 1.0000\n O O19 1.0000 0.9007 0.1260 0.4762 1.0000\n O O20 1.0000 0.9051 0.4596 0.1456 1.0000\n O O21 1.0000 0.9051 0.7930 0.8117 1.0000\n O O22 1.0000 0.9051 0.5404 0.3544 1.0000\n O O23 1.0000 0.9007 0.8740 0.0238 1.0000\n O O24 1.0000 0.9051 0.2070 0.6883 1.0000\n O O25 1.0000 0.3861 0.5184 0.3718 1.0000\n O O26 1.0000 0.3973 0.8455 0.0460 1.0000\n O O27 1.0000 0.4014 0.1795 0.7080 1.0000\n O O28 1.0000 0.3973 0.1545 0.4540 1.0000\n O O29 1.0000 0.3861 0.4816 0.1282 1.0000\n O O30 1.0000 0.4014 0.8205 0.7920 1.0000\n O O31 1.0000 0.6139 0.4816 0.6282 1.0000\n O O32 1.0000 0.5986 0.8205 0.2920 1.0000\n O O33 1.0000 0.6027 0.1545 0.9540 1.0000\n O O34 1.0000 0.6027 0.8455 0.5460 1.0000\n O O35 1.0000 0.5986 0.1795 0.2080 1.0000\n O O36 1.0000 0.6139 0.5184 0.8718 1.0000\n O O37 1.0000 0.1106 0.3741 0.5187 1.0000\n O O38 1.0000 0.1069 0.7061 0.1840 1.0000\n O O39 1.0000 0.1079 0.0405 0.8505 1.0000\n O O40 1.0000 0.8894 0.6259 0.4813 1.0000\n O O41 1.0000 0.8921 0.9595 0.1495 1.0000\n O O42 1.0000 0.8931 0.2939 0.8160 1.0000\n O O43 1.0000 0.1079 0.9595 0.6495 1.0000\n O O44 1.0000 0.1069 0.2939 0.3160 1.0000\n O O45 1.0000 0.1106 0.6259 0.9813 1.0000\n O O46 1.0000 0.8921 0.0405 0.3505 1.0000\n O O47 1.0000 0.8894 0.3741 0.0187 1.0000\n O O48 1.0000 0.8931 0.7061 0.6840 1.0000\n La La1 1.0000 0.1594 0.6963 0.2547 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 15 and 12 that are 5.1900 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_ZnCuSb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuSb2O7\n_chemical_formula_sum 'Zn6 Cu6 Sb12 O42'\n_cell_volume 951.1963\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4429 0.8640 0.5793 1\n Zn Zn1 1 0.9359 0.5000 0.7500 1\n Zn Zn2 1 0.4429 0.1360 0.9207 1\n Zn Zn3 1 0.0641 0.5000 0.2500 1\n Zn Zn4 1 0.5571 0.1360 0.4207 1\n Zn Zn5 1 0.5571 0.8640 0.0793 1\n Cu Cu6 1 0.9244 0.1979 0.4144 1\n Cu Cu7 1 0.0756 0.8021 0.5856 1\n Cu Cu8 1 0.4305 0.5000 0.2500 1\n Cu Cu9 1 0.9244 0.8021 0.0856 1\n Cu Cu10 1 0.5695 0.5000 0.7500 1\n Cu Cu11 1 0.0756 0.1979 0.9144 1\n Sb Sb12 1 0.2221 0.8211 0.2944 1\n Sb Sb13 1 0.7511 0.8367 0.3736 1\n Sb Sb14 1 0.2489 0.8367 0.8736 1\n Sb Sb15 1 0.7779 0.8211 0.7944 1\n Sb Sb16 1 0.2742 0.4964 0.9636 1\n Sb Sb17 1 0.7511 0.1633 0.1264 1\n Sb Sb18 1 0.7258 0.4964 0.4636 1\n Sb Sb19 1 0.2489 0.1633 0.6264 1\n Sb Sb20 1 0.2742 0.5036 0.5364 1\n Sb Sb21 1 0.7258 0.5036 0.0364 1\n Sb Sb22 1 0.7779 0.1789 0.7056 1\n Sb Sb23 1 0.2221 0.1789 0.2056 1\n O O24 1 0.7427 0.7887 0.9738 1\n O O25 1 0.7609 0.1441 0.3044 1\n O O26 1 0.8496 0.0000 0.7500 1\n O O27 1 0.9218 0.4942 0.1118 1\n O O28 1 0.4097 0.0628 0.5631 1\n O O29 1 0.9311 0.7273 0.7098 1\n O O30 1 0.3464 0.6765 0.9416 1\n O O31 1 0.0782 0.4942 0.6118 1\n O O32 1 0.7412 0.5444 0.8580 1\n O O33 1 0.4097 0.9372 0.9369 1\n O O34 1 0.7412 0.4556 0.6420 1\n O O35 1 0.4398 0.4204 0.8804 1\n O O36 1 0.9567 0.1449 0.0624 1\n O O37 1 0.0689 0.7273 0.2098 1\n O O38 1 0.6536 0.3235 0.0584 1\n O O39 1 0.3464 0.3235 0.5584 1\n O O40 1 0.9311 0.2727 0.7902 1\n O O41 1 0.5903 0.9372 0.4369 1\n O O42 1 0.2573 0.7887 0.4738 1\n O O43 1 0.5602 0.5796 0.1196 1\n O O44 1 0.4189 0.1954 0.2803 1\n O O45 1 0.2588 0.4556 0.1420 1\n O O46 1 0.0433 0.1449 0.5624 1\n O O47 1 0.2588 0.5444 0.3580 1\n O O48 1 0.9218 0.5058 0.3882 1\n O O49 1 0.5602 0.4204 0.3804 1\n O O50 1 0.0782 0.5058 0.8882 1\n O O51 1 0.5811 0.1954 0.7803 1\n O O52 1 0.5811 0.8046 0.7197 1\n O O53 1 0.0433 0.8551 0.9376 1\n O O54 1 0.0689 0.2727 0.2902 1\n O O55 1 0.7427 0.2113 0.5262 1\n O O56 1 0.1504 0.0000 0.2500 1\n O O57 1 0.2391 0.1441 0.8044 1\n O O58 1 0.5903 0.0628 0.0631 1\n O O59 1 0.9567 0.8551 0.4376 1\n O O60 1 0.2573 0.2113 0.0262 1\n O O61 1 0.7609 0.8559 0.1956 1\n O O62 1 0.4398 0.5796 0.6196 1\n O O63 1 0.6536 0.6765 0.4416 1\n O O64 1 0.2391 0.8559 0.6956 1\n O O65 1 0.4189 0.8046 0.2197 1\n", + "output": "data_image0\n_chemical_formula_structural Zn6Cu6Sb12O42La\n_chemical_formula_sum \"Zn6 Cu6 Sb12 O42 La1\"\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4429 0.8640 0.5793 1.0000\n Zn Zn2 1.0000 0.9359 0.5000 0.7500 1.0000\n Zn Zn3 1.0000 0.4429 0.1360 0.9207 1.0000\n Zn Zn4 1.0000 0.0641 0.5000 0.2500 1.0000\n Zn Zn5 1.0000 0.5571 0.1360 0.4207 1.0000\n Zn Zn6 1.0000 0.5571 0.8640 0.0793 1.0000\n Cu Cu1 1.0000 0.9244 0.1979 0.4144 1.0000\n Cu Cu2 1.0000 0.0756 0.8021 0.5856 1.0000\n Cu Cu3 1.0000 0.4305 0.5000 0.2500 1.0000\n Cu Cu4 1.0000 0.9244 0.8021 0.0856 1.0000\n Cu Cu5 1.0000 0.5695 0.5000 0.7500 1.0000\n Cu Cu6 1.0000 0.0756 0.1979 0.9144 1.0000\n Sb Sb1 1.0000 0.2221 0.8211 0.2944 1.0000\n Sb Sb2 1.0000 0.7511 0.8367 0.3736 1.0000\n Sb Sb3 1.0000 0.2489 0.8367 0.8736 1.0000\n Sb Sb4 1.0000 0.7779 0.8211 0.7944 1.0000\n Sb Sb5 1.0000 0.2742 0.4964 0.9636 1.0000\n Sb Sb6 1.0000 0.7511 0.1633 0.1264 1.0000\n Sb Sb7 1.0000 0.7258 0.4964 0.4636 1.0000\n Sb Sb8 1.0000 0.2489 0.1633 0.6264 1.0000\n Sb Sb9 1.0000 0.2742 0.5036 0.5364 1.0000\n Sb Sb10 1.0000 0.7258 0.5036 0.0364 1.0000\n Sb Sb11 1.0000 0.7779 0.1789 0.7056 1.0000\n Sb Sb12 1.0000 0.2221 0.1789 0.2056 1.0000\n O O1 1.0000 0.7427 0.7887 0.9738 1.0000\n O O2 1.0000 0.7609 0.1441 0.3044 1.0000\n O O3 1.0000 0.8496 0.0000 0.7500 1.0000\n O O4 1.0000 0.9218 0.4942 0.1118 1.0000\n O O5 1.0000 0.4097 0.0628 0.5631 1.0000\n O O6 1.0000 0.9311 0.7273 0.7098 1.0000\n O O7 1.0000 0.3464 0.6765 0.9416 1.0000\n O O8 1.0000 0.0782 0.4942 0.6118 1.0000\n O O9 1.0000 0.7412 0.5444 0.8580 1.0000\n O O10 1.0000 0.4097 0.9372 0.9369 1.0000\n O O11 1.0000 0.7412 0.4556 0.6420 1.0000\n O O12 1.0000 0.4398 0.4204 0.8804 1.0000\n O O13 1.0000 0.9567 0.1449 0.0624 1.0000\n O O14 1.0000 0.0689 0.7273 0.2098 1.0000\n O O15 1.0000 0.6536 0.3235 0.0584 1.0000\n O O16 1.0000 0.3464 0.3235 0.5584 1.0000\n O O17 1.0000 0.9311 0.2727 0.7902 1.0000\n O O18 1.0000 0.5903 0.9372 0.4369 1.0000\n O O19 1.0000 0.2573 0.7887 0.4738 1.0000\n O O20 1.0000 0.5602 0.5796 0.1196 1.0000\n O O21 1.0000 0.4189 0.1954 0.2803 1.0000\n O O22 1.0000 0.2588 0.4556 0.1420 1.0000\n O O23 1.0000 0.0433 0.1449 0.5624 1.0000\n O O24 1.0000 0.2588 0.5444 0.3580 1.0000\n O O25 1.0000 0.9218 0.5058 0.3882 1.0000\n O O26 1.0000 0.5602 0.4204 0.3804 1.0000\n O O27 1.0000 0.0782 0.5058 0.8882 1.0000\n O O28 1.0000 0.5811 0.1954 0.7803 1.0000\n O O29 1.0000 0.5811 0.8046 0.7197 1.0000\n O O30 1.0000 0.0433 0.8551 0.9376 1.0000\n O O31 1.0000 0.0689 0.2727 0.2902 1.0000\n O O32 1.0000 0.7427 0.2113 0.5262 1.0000\n O O33 1.0000 0.1504 0.0000 0.2500 1.0000\n O O34 1.0000 0.2391 0.1441 0.8044 1.0000\n O O35 1.0000 0.5903 0.0628 0.0631 1.0000\n O O36 1.0000 0.9567 0.8551 0.4376 1.0000\n O O37 1.0000 0.2573 0.2113 0.0262 1.0000\n O O38 1.0000 0.7609 0.8559 0.1956 1.0000\n O O39 1.0000 0.4398 0.5796 0.6196 1.0000\n O O40 1.0000 0.6536 0.6765 0.4416 1.0000\n O O41 1.0000 0.2391 0.8559 0.6956 1.0000\n O O42 1.0000 0.4189 0.8046 0.2197 1.0000\n La La1 1.0000 0.3776 0.8211 0.4343 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 12 and 2 that are 0.3300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti4(FeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti4(FeO4)3\n_chemical_formula_sum 'Ti4 Fe3 O12'\n_cell_volume 209.3072\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.5000 0.5000 1\n Ti Ti1 1 0.0000 0.5000 0.0000 1\n Ti Ti2 1 0.0000 0.0000 0.5000 1\n Ti Ti3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.5000 0.5000 0.0000 1\n Fe Fe5 1 0.5000 0.0000 0.5000 1\n Fe Fe6 1 0.0000 0.5000 0.5000 1\n O O7 1 0.1979 0.8890 0.6911 1\n O O8 1 0.1979 0.5067 0.3089 1\n O O9 1 0.8021 0.4933 0.6911 1\n O O10 1 0.3089 0.1979 0.5067 1\n O O11 1 0.8890 0.6911 0.1979 1\n O O12 1 0.1110 0.3089 0.8021 1\n O O13 1 0.3089 0.8021 0.1110 1\n O O14 1 0.5067 0.3089 0.1979 1\n O O15 1 0.8021 0.1110 0.3089 1\n O O16 1 0.6911 0.1979 0.8890 1\n O O17 1 0.6911 0.8021 0.4933 1\n O O18 1 0.4933 0.6911 0.8021 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4Fe3O12Ge\n_chemical_formula_sum \"Ti4 Fe3 O12 Ge1\"\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ti Ti2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1979 0.8890 0.6911 1.0000\n O O2 1.0000 0.1979 0.5067 0.3089 1.0000\n O O3 1.0000 0.8021 0.4933 0.6911 1.0000\n O O4 1.0000 0.3089 0.1979 0.5067 1.0000\n O O5 1.0000 0.8890 0.6911 0.1979 1.0000\n O O6 1.0000 0.1110 0.3089 0.8021 1.0000\n O O7 1.0000 0.3089 0.8021 0.1110 1.0000\n O O8 1.0000 0.5067 0.3089 0.1979 1.0000\n O O9 1.0000 0.8021 0.1110 0.3089 1.0000\n O O10 1.0000 0.6911 0.1979 0.8890 1.0000\n O O11 1.0000 0.6911 0.8021 0.4933 1.0000\n O O12 1.0000 0.4933 0.6911 0.8021 1.0000\n Ge Ge1 1.0000 0.0921 0.2562 0.7506 1.0000\n" + }, + { + "action_prompt": "Insert Ce between atoms at indices 51 and 9 that are 1.1200 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_RhSCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSCl5\n_chemical_formula_sum 'Rh12 S12 Cl60'\n_cell_volume 2303.5357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.9376 0.8398 0.9378 1\n Rh Rh1 1 0.3150 0.0601 0.4156 1\n Rh Rh2 1 0.0601 0.3150 0.9156 1\n Rh Rh3 1 0.0180 0.6372 0.8525 1\n Rh Rh4 1 0.6850 0.9399 0.5844 1\n Rh Rh5 1 0.1602 0.0624 0.5622 1\n Rh Rh6 1 0.0624 0.1602 0.0622 1\n Rh Rh7 1 0.9399 0.6850 0.0844 1\n Rh Rh8 1 0.3628 0.9820 0.6475 1\n Rh Rh9 1 0.6372 0.0180 0.3525 1\n Rh Rh10 1 0.8398 0.9376 0.4378 1\n Rh Rh11 1 0.9820 0.3628 0.1475 1\n S S12 1 0.9199 0.2948 0.9137 1\n S S13 1 0.2948 0.9199 0.4137 1\n S S14 1 0.7544 0.5392 0.2173 1\n S S15 1 0.7053 0.0801 0.5863 1\n S S16 1 0.0801 0.7053 0.0863 1\n S S17 1 0.7291 0.1292 0.8815 1\n S S18 1 0.2456 0.4608 0.7827 1\n S S19 1 0.2709 0.8708 0.1185 1\n S S20 1 0.5392 0.7544 0.7173 1\n S S21 1 0.4608 0.2456 0.2827 1\n S S22 1 0.1292 0.7291 0.3815 1\n S S23 1 0.8708 0.2709 0.6185 1\n Cl Cl24 1 0.1730 0.2131 0.5675 1\n Cl Cl25 1 0.3765 0.4426 0.0683 1\n Cl Cl26 1 0.9352 0.3144 0.8329 1\n Cl Cl27 1 0.5574 0.6235 0.4317 1\n Cl Cl28 1 0.5323 0.1451 0.5012 1\n Cl Cl29 1 0.4426 0.3765 0.5683 1\n Cl Cl30 1 0.6959 0.8538 0.1599 1\n Cl Cl31 1 0.6856 0.0648 0.6671 1\n Cl Cl32 1 0.1451 0.5323 0.0012 1\n Cl Cl33 1 0.5835 0.3381 0.9180 1\n Cl Cl34 1 0.6619 0.4165 0.5820 1\n Cl Cl35 1 0.3734 0.1407 0.6419 1\n Cl Cl36 1 0.1407 0.3734 0.1419 1\n Cl Cl37 1 0.3354 0.8389 0.6389 1\n Cl Cl38 1 0.2131 0.1730 0.0675 1\n Cl Cl39 1 0.3284 0.5443 0.7353 1\n Cl Cl40 1 0.1209 0.8820 0.3138 1\n Cl Cl41 1 0.9045 0.1505 0.0569 1\n Cl Cl42 1 0.2706 0.0122 0.9781 1\n Cl Cl43 1 0.1395 0.3024 0.3401 1\n Cl Cl44 1 0.8270 0.7869 0.4325 1\n Cl Cl45 1 0.5443 0.3284 0.2353 1\n Cl Cl46 1 0.6235 0.5574 0.9317 1\n Cl Cl47 1 0.3144 0.9352 0.3329 1\n Cl Cl48 1 0.4461 0.8882 0.7730 1\n Cl Cl49 1 0.6646 0.1611 0.3611 1\n Cl Cl50 1 0.8389 0.3354 0.1389 1\n Cl Cl51 1 0.3381 0.5835 0.4180 1\n Cl Cl52 1 0.3024 0.1395 0.8401 1\n Cl Cl53 1 0.6215 0.8569 0.3579 1\n Cl Cl54 1 0.4503 0.6690 0.7645 1\n Cl Cl55 1 0.7801 0.6611 0.0837 1\n Cl Cl56 1 0.8495 0.0955 0.4431 1\n Cl Cl57 1 0.0533 0.1953 0.7053 1\n Cl Cl58 1 0.0122 0.2706 0.4781 1\n Cl Cl59 1 0.0955 0.8495 0.9431 1\n Cl Cl60 1 0.1611 0.6646 0.8611 1\n Cl Cl61 1 0.1180 0.8791 0.1862 1\n Cl Cl62 1 0.1144 0.5418 0.7277 1\n Cl Cl63 1 0.6611 0.7801 0.5837 1\n Cl Cl64 1 0.0603 0.6812 0.1679 1\n Cl Cl65 1 0.8549 0.4677 0.9988 1\n Cl Cl66 1 0.8882 0.4461 0.2730 1\n Cl Cl67 1 0.8538 0.6959 0.6599 1\n Cl Cl68 1 0.7869 0.8270 0.9325 1\n Cl Cl69 1 0.2199 0.3389 0.9163 1\n Cl Cl70 1 0.8056 0.9397 0.7939 1\n Cl Cl71 1 0.9878 0.7294 0.5219 1\n Cl Cl72 1 0.4677 0.8549 0.4988 1\n Cl Cl73 1 0.1505 0.9045 0.5569 1\n Cl Cl74 1 0.8820 0.1209 0.8138 1\n Cl Cl75 1 0.4165 0.6619 0.0820 1\n Cl Cl76 1 0.3389 0.2199 0.4163 1\n Cl Cl77 1 0.6716 0.4557 0.2647 1\n Cl Cl78 1 0.8791 0.1180 0.6862 1\n Cl Cl79 1 0.9397 0.8056 0.2939 1\n Cl Cl80 1 0.5418 0.1144 0.2277 1\n Cl Cl81 1 0.8593 0.6266 0.8581 1\n Cl Cl82 1 0.1953 0.0533 0.2053 1\n Cl Cl83 1 0.7294 0.9878 0.0219 1\n", + "output": "data_image0\n_chemical_formula_structural Rh12S12Cl60Ce\n_chemical_formula_sum \"Rh12 S12 Cl60 Ce1\"\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.9376 0.8398 0.9378 1.0000\n Rh Rh2 1.0000 0.3150 0.0601 0.4156 1.0000\n Rh Rh3 1.0000 0.0601 0.3150 0.9156 1.0000\n Rh Rh4 1.0000 0.0180 0.6372 0.8525 1.0000\n Rh Rh5 1.0000 0.6850 0.9399 0.5844 1.0000\n Rh Rh6 1.0000 0.1602 0.0624 0.5622 1.0000\n Rh Rh7 1.0000 0.0624 0.1602 0.0622 1.0000\n Rh Rh8 1.0000 0.9399 0.6850 0.0844 1.0000\n Rh Rh9 1.0000 0.3628 0.9820 0.6475 1.0000\n Rh Rh10 1.0000 0.6372 0.0180 0.3525 1.0000\n Rh Rh11 1.0000 0.8398 0.9376 0.4378 1.0000\n Rh Rh12 1.0000 0.9820 0.3628 0.1475 1.0000\n S S1 1.0000 0.9199 0.2948 0.9137 1.0000\n S S2 1.0000 0.2948 0.9199 0.4137 1.0000\n S S3 1.0000 0.7544 0.5392 0.2173 1.0000\n S S4 1.0000 0.7053 0.0801 0.5863 1.0000\n S S5 1.0000 0.0801 0.7053 0.0863 1.0000\n S S6 1.0000 0.7291 0.1292 0.8815 1.0000\n S S7 1.0000 0.2456 0.4608 0.7827 1.0000\n S S8 1.0000 0.2709 0.8708 0.1185 1.0000\n S S9 1.0000 0.5392 0.7544 0.7173 1.0000\n S S10 1.0000 0.4608 0.2456 0.2827 1.0000\n S S11 1.0000 0.1292 0.7291 0.3815 1.0000\n S S12 1.0000 0.8708 0.2709 0.6185 1.0000\n Cl Cl1 1.0000 0.1730 0.2131 0.5675 1.0000\n Cl Cl2 1.0000 0.3765 0.4426 0.0683 1.0000\n Cl Cl3 1.0000 0.9352 0.3144 0.8329 1.0000\n Cl Cl4 1.0000 0.5574 0.6235 0.4317 1.0000\n Cl Cl5 1.0000 0.5323 0.1451 0.5012 1.0000\n Cl Cl6 1.0000 0.4426 0.3765 0.5683 1.0000\n Cl Cl7 1.0000 0.6959 0.8538 0.1599 1.0000\n Cl Cl8 1.0000 0.6856 0.0648 0.6671 1.0000\n Cl Cl9 1.0000 0.1451 0.5323 0.0012 1.0000\n Cl Cl10 1.0000 0.5835 0.3381 0.9180 1.0000\n Cl Cl11 1.0000 0.6619 0.4165 0.5820 1.0000\n Cl Cl12 1.0000 0.3734 0.1407 0.6419 1.0000\n Cl Cl13 1.0000 0.1407 0.3734 0.1419 1.0000\n Cl Cl14 1.0000 0.3354 0.8389 0.6389 1.0000\n Cl Cl15 1.0000 0.2131 0.1730 0.0675 1.0000\n Cl Cl16 1.0000 0.3284 0.5443 0.7353 1.0000\n Cl Cl17 1.0000 0.1209 0.8820 0.3138 1.0000\n Cl Cl18 1.0000 0.9045 0.1505 0.0569 1.0000\n Cl Cl19 1.0000 0.2706 0.0122 0.9781 1.0000\n Cl Cl20 1.0000 0.1395 0.3024 0.3401 1.0000\n Cl Cl21 1.0000 0.8270 0.7869 0.4325 1.0000\n Cl Cl22 1.0000 0.5443 0.3284 0.2353 1.0000\n Cl Cl23 1.0000 0.6235 0.5574 0.9317 1.0000\n Cl Cl24 1.0000 0.3144 0.9352 0.3329 1.0000\n Cl Cl25 1.0000 0.4461 0.8882 0.7730 1.0000\n Cl Cl26 1.0000 0.6646 0.1611 0.3611 1.0000\n Cl Cl27 1.0000 0.8389 0.3354 0.1389 1.0000\n Cl Cl28 1.0000 0.3381 0.5835 0.4180 1.0000\n Cl Cl29 1.0000 0.3024 0.1395 0.8401 1.0000\n Cl Cl30 1.0000 0.6215 0.8569 0.3579 1.0000\n Cl Cl31 1.0000 0.4503 0.6690 0.7645 1.0000\n Cl Cl32 1.0000 0.7801 0.6611 0.0837 1.0000\n Cl Cl33 1.0000 0.8495 0.0955 0.4431 1.0000\n Cl Cl34 1.0000 0.0533 0.1953 0.7053 1.0000\n Cl Cl35 1.0000 0.0122 0.2706 0.4781 1.0000\n Cl Cl36 1.0000 0.0955 0.8495 0.9431 1.0000\n Cl Cl37 1.0000 0.1611 0.6646 0.8611 1.0000\n Cl Cl38 1.0000 0.1180 0.8791 0.1862 1.0000\n Cl Cl39 1.0000 0.1144 0.5418 0.7277 1.0000\n Cl Cl40 1.0000 0.6611 0.7801 0.5837 1.0000\n Cl Cl41 1.0000 0.0603 0.6812 0.1679 1.0000\n Cl Cl42 1.0000 0.8549 0.4677 0.9988 1.0000\n Cl Cl43 1.0000 0.8882 0.4461 0.2730 1.0000\n Cl Cl44 1.0000 0.8538 0.6959 0.6599 1.0000\n Cl Cl45 1.0000 0.7869 0.8270 0.9325 1.0000\n Cl Cl46 1.0000 0.2199 0.3389 0.9163 1.0000\n Cl Cl47 1.0000 0.8056 0.9397 0.7939 1.0000\n Cl Cl48 1.0000 0.9878 0.7294 0.5219 1.0000\n Cl Cl49 1.0000 0.4677 0.8549 0.4988 1.0000\n Cl Cl50 1.0000 0.1505 0.9045 0.5569 1.0000\n Cl Cl51 1.0000 0.8820 0.1209 0.8138 1.0000\n Cl Cl52 1.0000 0.4165 0.6619 0.0820 1.0000\n Cl Cl53 1.0000 0.3389 0.2199 0.4163 1.0000\n Cl Cl54 1.0000 0.6716 0.4557 0.2647 1.0000\n Cl Cl55 1.0000 0.8791 0.1180 0.6862 1.0000\n Cl Cl56 1.0000 0.9397 0.8056 0.2939 1.0000\n Cl Cl57 1.0000 0.5418 0.1144 0.2277 1.0000\n Cl Cl58 1.0000 0.8593 0.6266 0.8581 1.0000\n Cl Cl59 1.0000 0.1953 0.0533 0.2053 1.0000\n Cl Cl60 1.0000 0.7294 0.9878 0.0219 1.0000\n Ce Ce1 1.0000 0.3976 0.4711 0.4050 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 11 and 10 that are 3.1500 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Zn2AgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2AgSbO6\n_chemical_formula_sum 'Zn4 Ag2 Sb2 O12'\n_cell_volume 235.8578\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2500 0.5443 0.4845 1\n Zn Zn1 1 0.7500 0.4557 0.5155 1\n Zn Zn2 1 0.2500 0.0152 0.9392 1\n Zn Zn3 1 0.7500 0.9848 0.0608 1\n Ag Ag4 1 0.5000 0.0000 0.5000 1\n Ag Ag5 1 0.0000 0.0000 0.5000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.5621 0.6540 0.6607 1\n O O9 1 0.9264 0.2010 0.8803 1\n O O10 1 0.0621 0.3460 0.3393 1\n O O11 1 0.4264 0.7990 0.1197 1\n O O12 1 0.5736 0.2010 0.8803 1\n O O13 1 0.0736 0.7990 0.1197 1\n O O14 1 0.7500 0.6022 0.1251 1\n O O15 1 0.9379 0.6540 0.6607 1\n O O16 1 0.2500 0.8889 0.6030 1\n O O17 1 0.4379 0.3460 0.3393 1\n O O18 1 0.2500 0.3978 0.8749 1\n O O19 1 0.7500 0.1111 0.3970 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4Ag2Sb2O12Eu\n_chemical_formula_sum \"Zn4 Ag2 Sb2 O12 Eu1\"\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2500 0.5443 0.4845 1.0000\n Zn Zn2 1.0000 0.7500 0.4557 0.5155 1.0000\n Zn Zn3 1.0000 0.2500 0.0152 0.9392 1.0000\n Zn Zn4 1.0000 0.7500 0.9848 0.0608 1.0000\n Ag Ag1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ag Ag2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.5621 0.6540 0.6607 1.0000\n O O2 1.0000 0.9264 0.2010 0.8803 1.0000\n O O3 1.0000 0.0621 0.3460 0.3393 1.0000\n O O4 1.0000 0.4264 0.7990 0.1197 1.0000\n O O5 1.0000 0.5736 0.2010 0.8803 1.0000\n O O6 1.0000 0.0736 0.7990 0.1197 1.0000\n O O7 1.0000 0.7500 0.6022 0.1251 1.0000\n O O8 1.0000 0.9379 0.6540 0.6607 1.0000\n O O9 1.0000 0.2500 0.8889 0.6030 1.0000\n O O10 1.0000 0.4379 0.3460 0.3393 1.0000\n O O11 1.0000 0.2500 0.3978 0.8749 1.0000\n O O12 1.0000 0.7500 0.1111 0.3970 1.0000\n Eu Eu1 1.0000 0.1284 0.4284 0.2994 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 15 and 1 that are 1.2600 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_HoZn(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoZn(CoO3)2\n_chemical_formula_sum 'Ho2 Zn2 Co4 O12'\n_cell_volume 211.2913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3274 0.7730 0.2472 1\n Ho Ho1 1 0.6726 0.7730 0.7472 1\n Zn Zn2 1 0.7954 0.2335 0.2517 1\n Zn Zn3 1 0.2046 0.2335 0.7517 1\n Co Co4 1 0.7629 0.0024 0.9988 1\n Co Co5 1 0.7644 0.4990 0.5009 1\n Co Co6 1 0.2371 0.0024 0.4988 1\n Co Co7 1 0.2356 0.4990 0.0009 1\n O O8 1 0.8001 0.3690 0.7390 1\n O O9 1 0.0554 0.1370 0.0615 1\n O O10 1 0.0629 0.7693 0.4394 1\n O O11 1 0.5716 0.2420 0.0591 1\n O O12 1 0.5672 0.8689 0.4411 1\n O O13 1 0.2803 0.6078 0.7609 1\n O O14 1 0.1999 0.3690 0.2390 1\n O O15 1 0.9446 0.1370 0.5615 1\n O O16 1 0.9371 0.7693 0.9394 1\n O O17 1 0.4328 0.8689 0.9411 1\n O O18 1 0.4284 0.2420 0.5591 1\n O O19 1 0.7197 0.6078 0.2609 1\n", + "output": "data_image0\n_chemical_formula_structural Ho2Zn2Co4O12Ho\n_chemical_formula_sum \"Ho3 Zn2 Co4 O12\"\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.3274 0.7730 0.2472 1.0000\n Ho Ho2 1.0000 0.6726 0.7730 0.7472 1.0000\n Zn Zn1 1.0000 0.7954 0.2335 0.2517 1.0000\n Zn Zn2 1.0000 0.2046 0.2335 0.7517 1.0000\n Co Co1 1.0000 0.7629 0.0024 0.9988 1.0000\n Co Co2 1.0000 0.7644 0.4990 0.5009 1.0000\n Co Co3 1.0000 0.2371 0.0024 0.4988 1.0000\n Co Co4 1.0000 0.2356 0.4990 0.0009 1.0000\n O O1 1.0000 0.8001 0.3690 0.7390 1.0000\n O O2 1.0000 0.0554 0.1370 0.0615 1.0000\n O O3 1.0000 0.0629 0.7693 0.4394 1.0000\n O O4 1.0000 0.5716 0.2420 0.0591 1.0000\n O O5 1.0000 0.5672 0.8689 0.4411 1.0000\n O O6 1.0000 0.2803 0.6078 0.7609 1.0000\n O O7 1.0000 0.1999 0.3690 0.2390 1.0000\n O O8 1.0000 0.9446 0.1370 0.5615 1.0000\n O O9 1.0000 0.9371 0.7693 0.9394 1.0000\n O O10 1.0000 0.4328 0.8689 0.9411 1.0000\n O O11 1.0000 0.4284 0.2420 0.5591 1.0000\n O O12 1.0000 0.7197 0.6078 0.2609 1.0000\n Ho Ho3 1.0000 0.8714 0.3082 0.6115 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 17 and 4 that are 7.2900 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2TaVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2TaVO6\n_chemical_formula_sum 'Mg4 Ta2 V2 O12'\n_cell_volume 214.8263\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.9958 0.0420 1\n Mg Mg1 1 0.7500 0.5168 0.5651 1\n Mg Mg2 1 0.2500 0.4832 0.4349 1\n Mg Mg3 1 0.2500 0.0042 0.9580 1\n Ta Ta4 1 0.0000 0.0000 0.5000 1\n Ta Ta5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.0000 1\n O O8 1 0.4307 0.1716 0.1887 1\n O O9 1 0.5692 0.6868 0.3211 1\n O O10 1 0.5693 0.8284 0.8113 1\n O O11 1 0.0692 0.3132 0.6789 1\n O O12 1 0.2500 0.8642 0.5568 1\n O O13 1 0.4308 0.3132 0.6789 1\n O O14 1 0.9308 0.6868 0.3211 1\n O O15 1 0.0693 0.1716 0.1887 1\n O O16 1 0.7500 0.3824 0.9419 1\n O O17 1 0.9307 0.8284 0.8113 1\n O O18 1 0.2500 0.6176 0.0581 1\n O O19 1 0.7500 0.1358 0.4432 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Ta2V2O12Th\n_chemical_formula_sum \"Mg4 Ta2 V2 O12 Th1\"\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.9958 0.0420 1.0000\n Mg Mg2 1.0000 0.7500 0.5168 0.5651 1.0000\n Mg Mg3 1.0000 0.2500 0.4832 0.4349 1.0000\n Mg Mg4 1.0000 0.2500 0.0042 0.9580 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ta Ta2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V1 1.0000 0.0000 0.5000 0.0000 1.0000\n V V2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4307 0.1716 0.1887 1.0000\n O O2 1.0000 0.5692 0.6868 0.3211 1.0000\n O O3 1.0000 0.5693 0.8284 0.8113 1.0000\n O O4 1.0000 0.0692 0.3132 0.6789 1.0000\n O O5 1.0000 0.2500 0.8642 0.5568 1.0000\n O O6 1.0000 0.4308 0.3132 0.6789 1.0000\n O O7 1.0000 0.9308 0.6868 0.3211 1.0000\n O O8 1.0000 0.0693 0.1716 0.1887 1.0000\n O O9 1.0000 0.7500 0.3824 0.9419 1.0000\n O O10 1.0000 0.9307 0.8284 0.8113 1.0000\n O O11 1.0000 0.2500 0.6176 0.0581 1.0000\n O O12 1.0000 0.7500 0.1358 0.4432 1.0000\n Th Th1 1.0000 0.1256 0.1118 0.5420 1.0000\n" + }, + { + "action_prompt": "Insert Rg between atoms at indices 24 and 23 that are 7.8700 Å from 24 in the cif file.", + "input": "# generated using pymatgen\ndata_MnFe4(BiO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFe4(BiO3)5\n_chemical_formula_sum 'Mn2 Fe8 Bi10 O30'\n_cell_volume 646.7969\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0085 0.8739 0.1434 1\n Mn Mn1 1 0.4060 0.4637 0.3445 1\n Fe Fe2 1 0.8130 0.0821 0.5450 1\n Fe Fe3 1 0.2114 0.6791 0.7450 1\n Fe Fe4 1 0.6111 0.2807 0.9446 1\n Fe Fe5 1 0.1140 0.7811 0.4444 1\n Fe Fe6 1 0.5137 0.3806 0.6450 1\n Fe Fe7 1 0.9130 0.9800 0.8444 1\n Fe Fe8 1 0.3084 0.5779 0.0439 1\n Fe Fe9 1 0.7182 0.1855 0.2462 1\n Bi Bi10 1 0.1040 0.8980 0.2988 1\n Bi Bi11 1 0.5039 0.5054 0.5006 1\n Bi Bi12 1 0.9026 0.1032 0.7008 1\n Bi Bi13 1 0.3017 0.7031 0.9001 1\n Bi Bi14 1 0.7017 0.3047 0.1016 1\n Bi Bi15 1 0.9966 0.0008 0.0001 1\n Bi Bi16 1 0.4095 0.6158 0.2009 1\n Bi Bi17 1 0.8029 0.2012 0.4003 1\n Bi Bi18 1 0.2030 0.8052 0.6011 1\n Bi Bi19 1 0.6012 0.4032 0.8004 1\n O O20 1 0.6100 0.7781 0.2926 1\n O O21 1 0.0126 0.3932 0.4866 1\n O O22 1 0.4155 0.9917 0.6871 1\n O O23 1 0.8157 0.5928 0.8867 1\n O O24 1 0.2105 0.1890 0.0878 1\n O O25 1 0.3200 0.9578 0.2120 1\n O O26 1 0.7034 0.5548 0.4068 1\n O O27 1 0.1061 0.1499 0.6078 1\n O O28 1 0.5065 0.7504 0.8073 1\n O O29 1 0.9023 0.3486 0.0080 1\n O O30 1 0.2006 0.6128 0.3771 1\n O O31 1 0.5955 0.2153 0.5779 1\n O O32 1 0.9952 0.8148 0.7772 1\n O O33 1 0.3888 0.4104 0.9763 1\n O O34 1 0.8010 0.0153 0.1780 1\n O O35 1 0.1074 0.3168 0.2820 1\n O O36 1 0.4954 0.9125 0.4776 1\n O O37 1 0.8965 0.5142 0.6777 1\n O O38 1 0.2962 0.1138 0.8764 1\n O O39 1 0.6842 0.7044 0.0733 1\n O O40 1 0.5476 0.2587 0.3121 1\n O O41 1 0.9517 0.8488 0.5075 1\n O O42 1 0.3503 0.4481 0.7077 1\n O O43 1 0.7529 0.0502 0.9074 1\n O O44 1 0.1574 0.6555 0.1077 1\n O O45 1 0.1709 0.1003 0.3898 1\n O O46 1 0.5626 0.6921 0.5875 1\n O O47 1 0.9629 0.2923 0.7871 1\n O O48 1 0.3594 0.8901 0.9862 1\n O O49 1 0.7758 0.5148 0.1853 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2Fe8Bi10O30Rg\n_chemical_formula_sum \"Mn2 Fe8 Bi10 O30 Rg1\"\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0085 0.8739 0.1434 1.0000\n Mn Mn2 1.0000 0.4060 0.4637 0.3445 1.0000\n Fe Fe1 1.0000 0.8130 0.0821 0.5450 1.0000\n Fe Fe2 1.0000 0.2114 0.6791 0.7450 1.0000\n Fe Fe3 1.0000 0.6111 0.2807 0.9446 1.0000\n Fe Fe4 1.0000 0.1140 0.7811 0.4444 1.0000\n Fe Fe5 1.0000 0.5137 0.3806 0.6450 1.0000\n Fe Fe6 1.0000 0.9130 0.9800 0.8444 1.0000\n Fe Fe7 1.0000 0.3084 0.5779 0.0439 1.0000\n Fe Fe8 1.0000 0.7182 0.1855 0.2462 1.0000\n Bi Bi1 1.0000 0.1040 0.8980 0.2988 1.0000\n Bi Bi2 1.0000 0.5039 0.5054 0.5006 1.0000\n Bi Bi3 1.0000 0.9026 0.1032 0.7008 1.0000\n Bi Bi4 1.0000 0.3017 0.7031 0.9001 1.0000\n Bi Bi5 1.0000 0.7017 0.3047 0.1016 1.0000\n Bi Bi6 1.0000 0.9966 0.0008 0.0001 1.0000\n Bi Bi7 1.0000 0.4095 0.6158 0.2009 1.0000\n Bi Bi8 1.0000 0.8029 0.2012 0.4003 1.0000\n Bi Bi9 1.0000 0.2030 0.8052 0.6011 1.0000\n Bi Bi10 1.0000 0.6012 0.4032 0.8004 1.0000\n O O1 1.0000 0.6100 0.7781 0.2926 1.0000\n O O2 1.0000 0.0126 0.3932 0.4866 1.0000\n O O3 1.0000 0.4155 0.9917 0.6871 1.0000\n O O4 1.0000 0.8157 0.5928 0.8867 1.0000\n O O5 1.0000 0.2105 0.1890 0.0878 1.0000\n O O6 1.0000 0.3200 0.9578 0.2120 1.0000\n O O7 1.0000 0.7034 0.5548 0.4068 1.0000\n O O8 1.0000 0.1061 0.1499 0.6078 1.0000\n O O9 1.0000 0.5065 0.7504 0.8073 1.0000\n O O10 1.0000 0.9023 0.3486 0.0080 1.0000\n O O11 1.0000 0.2006 0.6128 0.3771 1.0000\n O O12 1.0000 0.5955 0.2153 0.5779 1.0000\n O O13 1.0000 0.9952 0.8148 0.7772 1.0000\n O O14 1.0000 0.3888 0.4104 0.9763 1.0000\n O O15 1.0000 0.8010 0.0153 0.1780 1.0000\n O O16 1.0000 0.1074 0.3168 0.2820 1.0000\n O O17 1.0000 0.4954 0.9125 0.4776 1.0000\n O O18 1.0000 0.8965 0.5142 0.6777 1.0000\n O O19 1.0000 0.2962 0.1138 0.8764 1.0000\n O O20 1.0000 0.6842 0.7044 0.0733 1.0000\n O O21 1.0000 0.5476 0.2587 0.3121 1.0000\n O O22 1.0000 0.9517 0.8488 0.5075 1.0000\n O O23 1.0000 0.3503 0.4481 0.7077 1.0000\n O O24 1.0000 0.7529 0.0502 0.9074 1.0000\n O O25 1.0000 0.1574 0.6555 0.1077 1.0000\n O O26 1.0000 0.1709 0.1003 0.3898 1.0000\n O O27 1.0000 0.5626 0.6921 0.5875 1.0000\n O O28 1.0000 0.9629 0.2923 0.7871 1.0000\n O O29 1.0000 0.3594 0.8901 0.9862 1.0000\n O O30 1.0000 0.7758 0.5148 0.1853 1.0000\n Rg Rg1 1.0000 0.4666 0.3599 0.4259 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 23 and 30 that are 2.6700 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_NiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiO2\n_chemical_formula_sum 'Ni12 O24'\n_cell_volume 380.5603\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.4965 0.4963 0.1692 1\n Ni Ni1 1 0.0003 0.5007 0.4997 1\n Ni Ni2 1 0.5004 0.4979 0.3341 1\n Ni Ni3 1 0.4964 0.9988 0.1693 1\n Ni Ni4 1 0.5006 0.5006 0.4997 1\n Ni Ni5 1 0.9997 0.4959 0.1692 1\n Ni Ni6 1 0.5006 0.5030 0.6657 1\n Ni Ni7 1 0.5007 0.0004 0.4997 1\n Ni Ni8 1 0.5015 0.5018 0.8317 1\n Ni Ni9 1 0.5016 0.0021 0.8314 1\n Ni Ni10 1 0.0014 0.5018 0.8316 1\n Ni Ni11 1 0.8822 0.8802 0.9512 1\n O O12 1 0.2423 0.2423 0.1004 1\n O O13 1 0.2429 0.7133 0.1002 1\n O O14 1 0.2621 0.2611 0.2385 1\n O O15 1 0.7097 0.2459 0.0994 1\n O O16 1 0.2644 0.2645 0.4218 1\n O O17 1 0.2937 0.7332 0.2462 1\n O O18 1 0.7371 0.7370 0.0962 1\n O O19 1 0.7359 0.2918 0.2460 1\n O O20 1 0.2658 0.7050 0.4213 1\n O O21 1 0.2660 0.2652 0.5679 1\n O O22 1 0.7064 0.2641 0.4219 1\n O O23 1 0.7358 0.7331 0.2460 1\n O O24 1 0.2663 0.2684 0.7527 1\n O O25 1 0.2953 0.7370 0.5775 1\n O O26 1 0.7353 0.7360 0.4312 1\n O O27 1 0.7352 0.2968 0.5781 1\n O O28 1 0.2675 0.2671 0.8993 1\n O O29 1 0.2652 0.7093 0.7533 1\n O O30 1 0.7078 0.2673 0.7531 1\n O O31 1 0.7366 0.7368 0.5775 1\n O O32 1 0.2886 0.7507 0.9033 1\n O O33 1 0.7516 0.2872 0.9033 1\n O O34 1 0.7355 0.7365 0.7638 1\n O O35 1 0.7496 0.7494 0.9036 1\n", + "output": "data_image0\n_chemical_formula_structural Ni12O24Cs\n_chemical_formula_sum \"Ni12 O24 Cs1\"\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.4965 0.4963 0.1692 1.0000\n Ni Ni2 1.0000 0.0003 0.5007 0.4997 1.0000\n Ni Ni3 1.0000 0.5004 0.4979 0.3341 1.0000\n Ni Ni4 1.0000 0.4964 0.9988 0.1693 1.0000\n Ni Ni5 1.0000 0.5006 0.5006 0.4997 1.0000\n Ni Ni6 1.0000 0.9997 0.4959 0.1692 1.0000\n Ni Ni7 1.0000 0.5006 0.5030 0.6657 1.0000\n Ni Ni8 1.0000 0.5007 0.0004 0.4997 1.0000\n Ni Ni9 1.0000 0.5015 0.5018 0.8317 1.0000\n Ni Ni10 1.0000 0.5016 0.0021 0.8314 1.0000\n Ni Ni11 1.0000 0.0014 0.5018 0.8316 1.0000\n Ni Ni12 1.0000 0.8822 0.8802 0.9512 1.0000\n O O1 1.0000 0.2423 0.2423 0.1004 1.0000\n O O2 1.0000 0.2429 0.7133 0.1002 1.0000\n O O3 1.0000 0.2621 0.2611 0.2385 1.0000\n O O4 1.0000 0.7097 0.2459 0.0994 1.0000\n O O5 1.0000 0.2644 0.2645 0.4218 1.0000\n O O6 1.0000 0.2937 0.7332 0.2462 1.0000\n O O7 1.0000 0.7371 0.7370 0.0962 1.0000\n O O8 1.0000 0.7359 0.2918 0.2460 1.0000\n O O9 1.0000 0.2658 0.7050 0.4213 1.0000\n O O10 1.0000 0.2660 0.2652 0.5679 1.0000\n O O11 1.0000 0.7064 0.2641 0.4219 1.0000\n O O12 1.0000 0.7358 0.7331 0.2460 1.0000\n O O13 1.0000 0.2663 0.2684 0.7527 1.0000\n O O14 1.0000 0.2953 0.7370 0.5775 1.0000\n O O15 1.0000 0.7353 0.7360 0.4312 1.0000\n O O16 1.0000 0.7352 0.2968 0.5781 1.0000\n O O17 1.0000 0.2675 0.2671 0.8993 1.0000\n O O18 1.0000 0.2652 0.7093 0.7533 1.0000\n O O19 1.0000 0.7078 0.2673 0.7531 1.0000\n O O20 1.0000 0.7366 0.7368 0.5775 1.0000\n O O21 1.0000 0.2886 0.7507 0.9033 1.0000\n O O22 1.0000 0.7516 0.2872 0.9033 1.0000\n O O23 1.0000 0.7355 0.7365 0.7638 1.0000\n O O24 1.0000 0.7496 0.7494 0.9036 1.0000\n Cs Cs1 1.0000 0.7259 0.5689 0.4247 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 9 and 7 that are 0.9800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_YB2Pd7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB2Pd7\n_chemical_formula_sum 'Y1 B2 Pd7'\n_cell_volume 152.2914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n B B1 1 0.7500 0.7500 0.7500 1\n B B2 1 0.2500 0.2500 0.2500 1\n Pd Pd3 1 0.5000 0.0000 0.5000 1\n Pd Pd4 1 0.0000 0.0000 0.5000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.5000 1\n Pd Pd7 1 0.0000 0.5000 0.5000 1\n Pd Pd8 1 0.5000 0.0000 0.0000 1\n Pd Pd9 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural YB2Pd7No\n_chemical_formula_sum \"Y1 B2 Pd7 No1\"\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.7500 0.7500 0.7500 1.0000\n B B2 1.0000 0.2500 0.2500 0.2500 1.0000\n Pd Pd1 1.0000 0.5000 0.0000 0.5000 1.0000\n Pd Pd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Pd Pd3 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd4 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd5 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0000 1.0000\n Pd Pd7 1.0000 0.0000 0.5000 0.0000 1.0000\n No No1 1.0000 0.0000 0.5000 0.1630 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 15 and 17 that are 0.7900 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca2CuWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CuWO6\n_chemical_formula_sum 'Ca4 Cu2 W2 O12'\n_cell_volume 240.8788\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0573 0.2661 0.7472 1\n Ca Ca1 1 0.5573 0.7339 0.7528 1\n Ca Ca2 1 0.9427 0.7339 0.2528 1\n Ca Ca3 1 0.4427 0.2661 0.2472 1\n Cu Cu4 1 0.0000 0.5000 0.0000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n W W6 1 0.0000 0.0000 0.5000 1\n W W7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2814 0.7611 0.5538 1\n O O9 1 0.7814 0.2389 0.9462 1\n O O10 1 0.7186 0.2389 0.4462 1\n O O11 1 0.2186 0.7611 0.0538 1\n O O12 1 0.1890 0.3332 0.4538 1\n O O13 1 0.6890 0.6668 0.0462 1\n O O14 1 0.8110 0.6668 0.5462 1\n O O15 1 0.3110 0.3332 0.9538 1\n O O16 1 0.4674 0.1505 0.7540 1\n O O17 1 0.9674 0.8495 0.7460 1\n O O18 1 0.0326 0.1505 0.2540 1\n O O19 1 0.5326 0.8495 0.2460 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Cu2W2O12Au\n_chemical_formula_sum \"Ca4 Cu2 W2 O12 Au1\"\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0573 0.2661 0.7472 1.0000\n Ca Ca2 1.0000 0.5573 0.7339 0.7528 1.0000\n Ca Ca3 1.0000 0.9427 0.7339 0.2528 1.0000\n Ca Ca4 1.0000 0.4427 0.2661 0.2472 1.0000\n Cu Cu1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.5000 1.0000\n W W2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2814 0.7611 0.5538 1.0000\n O O2 1.0000 0.7814 0.2389 0.9462 1.0000\n O O3 1.0000 0.7186 0.2389 0.4462 1.0000\n O O4 1.0000 0.2186 0.7611 0.0538 1.0000\n O O5 1.0000 0.1890 0.3332 0.4538 1.0000\n O O6 1.0000 0.6890 0.6668 0.0462 1.0000\n O O7 1.0000 0.8110 0.6668 0.5462 1.0000\n O O8 1.0000 0.3110 0.3332 0.9538 1.0000\n O O9 1.0000 0.4674 0.1505 0.7540 1.0000\n O O10 1.0000 0.9674 0.8495 0.7460 1.0000\n O O11 1.0000 0.0326 0.1505 0.2540 1.0000\n O O12 1.0000 0.5326 0.8495 0.2460 1.0000\n Au Au1 1.0000 0.4282 0.4253 0.9167 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 18 and 4 that are 2.0500 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Mn3O10\n_chemical_formula_sum 'Li5 Ti2 Mn3 O10'\n_cell_volume 196.0161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2176 0.4952 0.3996 1\n Li Li1 1 0.3926 0.5099 0.7845 1\n Li Li2 1 0.5051 0.9888 0.5061 1\n Li Li3 1 0.7855 0.5006 0.6038 1\n Li Li4 1 0.6053 0.4855 0.2213 1\n Ti Ti5 1 0.0995 0.0290 0.6882 1\n Ti Ti6 1 0.9011 0.9693 0.3144 1\n Mn Mn7 1 0.9977 0.5001 0.0007 1\n Mn Mn8 1 0.6872 0.9904 0.8952 1\n Mn Mn9 1 0.3115 0.0083 0.1077 1\n O O10 1 0.0505 0.2325 0.8332 1\n O O11 1 0.1349 0.7857 0.5422 1\n O O12 1 0.3160 0.7519 0.9352 1\n O O13 1 0.2172 0.2612 0.2345 1\n O O14 1 0.4250 0.2344 0.6527 1\n O O15 1 0.5745 0.7630 0.3495 1\n O O16 1 0.7782 0.7382 0.7656 1\n O O17 1 0.6801 0.2475 0.0659 1\n O O18 1 0.8647 0.2111 0.4596 1\n O O19 1 0.9475 0.7664 0.1678 1\n", + "output": "data_image0\n_chemical_formula_structural Li5Ti2Mn3O10Sg\n_chemical_formula_sum \"Li5 Ti2 Mn3 O10 Sg1\"\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2176 0.4952 0.3996 1.0000\n Li Li2 1.0000 0.3926 0.5099 0.7845 1.0000\n Li Li3 1.0000 0.5051 0.9888 0.5061 1.0000\n Li Li4 1.0000 0.7855 0.5006 0.6038 1.0000\n Li Li5 1.0000 0.6053 0.4855 0.2213 1.0000\n Ti Ti1 1.0000 0.0995 0.0290 0.6882 1.0000\n Ti Ti2 1.0000 0.9011 0.9693 0.3144 1.0000\n Mn Mn1 1.0000 0.9977 0.5001 0.0007 1.0000\n Mn Mn2 1.0000 0.6872 0.9904 0.8952 1.0000\n Mn Mn3 1.0000 0.3115 0.0083 0.1077 1.0000\n O O1 1.0000 0.0505 0.2325 0.8332 1.0000\n O O2 1.0000 0.1349 0.7857 0.5422 1.0000\n O O3 1.0000 0.3160 0.7519 0.9352 1.0000\n O O4 1.0000 0.2172 0.2612 0.2345 1.0000\n O O5 1.0000 0.4250 0.2344 0.6527 1.0000\n O O6 1.0000 0.5745 0.7630 0.3495 1.0000\n O O7 1.0000 0.7782 0.7382 0.7656 1.0000\n O O8 1.0000 0.6801 0.2475 0.0659 1.0000\n O O9 1.0000 0.8647 0.2111 0.4596 1.0000\n O O10 1.0000 0.9475 0.7664 0.1678 1.0000\n Sg Sg1 1.0000 0.6875 0.3986 0.2968 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 31 and 23 that are 2.3800 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 279.6610\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3786 0.8062 0.1222 1\n Li Li1 1 0.1229 0.9405 0.3718 1\n Li Li2 1 0.8814 0.0710 0.6205 1\n Li Li3 1 0.6243 0.2000 0.8815 1\n Li Li4 1 0.3787 0.3196 0.1239 1\n Li Li5 1 0.1250 0.4347 0.3728 1\n Li Li6 1 0.8783 0.5588 0.6230 1\n Li Li7 1 0.6101 0.6714 0.8847 1\n Li Li8 1 0.9995 0.4960 0.0021 1\n Mn Mn9 1 0.0057 0.0011 0.0022 1\n Mn Mn10 1 0.2431 0.8748 0.7523 1\n Co Co11 1 0.7527 0.1220 0.2488 1\n Co Co12 1 0.4938 0.2524 0.4982 1\n Co Co13 1 0.2456 0.3815 0.7510 1\n Co Co14 1 0.7520 0.6147 0.2503 1\n Co Co15 1 0.5003 0.7502 0.5002 1\n O O16 1 0.7078 0.6718 0.0658 1\n O O17 1 0.4856 0.7816 0.3125 1\n O O18 1 0.1976 0.9264 0.5691 1\n O O19 1 0.9673 0.0375 0.8137 1\n O O20 1 0.7207 0.1401 0.0661 1\n O O21 1 0.4336 0.2736 0.3233 1\n O O22 1 0.2062 0.4318 0.5682 1\n O O23 1 0.9712 0.5441 0.8035 1\n O O24 1 0.0762 0.9678 0.1735 1\n O O25 1 0.7868 0.0711 0.4356 1\n O O26 1 0.5251 0.2219 0.6837 1\n O O27 1 0.2993 0.3298 0.9301 1\n O O28 1 0.0165 0.4511 0.1979 1\n O O29 1 0.7952 0.5753 0.4343 1\n O O30 1 0.5226 0.7230 0.6896 1\n O O31 1 0.2965 0.8580 0.9277 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O16Am\n_chemical_formula_sum \"Li9 Mn2 Co5 O16 Am1\"\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3786 0.8062 0.1222 1.0000\n Li Li2 1.0000 0.1229 0.9405 0.3718 1.0000\n Li Li3 1.0000 0.8814 0.0710 0.6205 1.0000\n Li Li4 1.0000 0.6243 0.2000 0.8815 1.0000\n Li Li5 1.0000 0.3787 0.3196 0.1239 1.0000\n Li Li6 1.0000 0.1250 0.4347 0.3728 1.0000\n Li Li7 1.0000 0.8783 0.5588 0.6230 1.0000\n Li Li8 1.0000 0.6101 0.6714 0.8847 1.0000\n Li Li9 1.0000 0.9995 0.4960 0.0021 1.0000\n Mn Mn1 1.0000 0.0057 0.0011 0.0022 1.0000\n Mn Mn2 1.0000 0.2431 0.8748 0.7523 1.0000\n Co Co1 1.0000 0.7527 0.1220 0.2488 1.0000\n Co Co2 1.0000 0.4938 0.2524 0.4982 1.0000\n Co Co3 1.0000 0.2456 0.3815 0.7510 1.0000\n Co Co4 1.0000 0.7520 0.6147 0.2503 1.0000\n Co Co5 1.0000 0.5003 0.7502 0.5002 1.0000\n O O1 1.0000 0.7078 0.6718 0.0658 1.0000\n O O2 1.0000 0.4856 0.7816 0.3125 1.0000\n O O3 1.0000 0.1976 0.9264 0.5691 1.0000\n O O4 1.0000 0.9673 0.0375 0.8137 1.0000\n O O5 1.0000 0.7207 0.1401 0.0661 1.0000\n O O6 1.0000 0.4336 0.2736 0.3233 1.0000\n O O7 1.0000 0.2062 0.4318 0.5682 1.0000\n O O8 1.0000 0.9712 0.5441 0.8035 1.0000\n O O9 1.0000 0.0762 0.9678 0.1735 1.0000\n O O10 1.0000 0.7868 0.0711 0.4356 1.0000\n O O11 1.0000 0.5251 0.2219 0.6837 1.0000\n O O12 1.0000 0.2993 0.3298 0.9301 1.0000\n O O13 1.0000 0.0165 0.4511 0.1979 1.0000\n O O14 1.0000 0.7952 0.5753 0.4343 1.0000\n O O15 1.0000 0.5226 0.7230 0.6896 1.0000\n O O16 1.0000 0.2965 0.8580 0.9277 1.0000\n Am Am1 1.0000 0.6498 0.6936 0.8626 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 27 and 12 that are 0.9300 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_CaNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiF5\n_chemical_formula_sum 'Ca4 Ni4 F20'\n_cell_volume 380.4583\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0220 0.5372 0.7415 1\n Ca Ca1 1 0.5220 0.4628 0.7585 1\n Ca Ca2 1 0.9780 0.4628 0.2585 1\n Ca Ca3 1 0.4780 0.5372 0.2415 1\n Ni Ni4 1 0.7527 0.1109 0.6004 1\n Ni Ni5 1 0.2527 0.8891 0.8996 1\n Ni Ni6 1 0.2473 0.8891 0.3996 1\n Ni Ni7 1 0.7473 0.1109 0.1004 1\n F F8 1 0.8748 0.4045 0.5557 1\n F F9 1 0.3748 0.5955 0.9443 1\n F F10 1 0.1252 0.5955 0.4443 1\n F F11 1 0.6252 0.4045 0.0557 1\n F F12 1 0.6155 0.3632 0.5002 1\n F F13 1 0.1155 0.6368 -0.0002 1\n F F14 1 0.3845 0.6368 0.4998 1\n F F15 1 0.8845 0.3632 0.0002 1\n F F16 1 0.3961 0.1034 0.7995 1\n F F17 1 0.8961 0.8966 0.7005 1\n F F18 1 0.6039 0.8966 0.2005 1\n F F19 1 0.1039 0.1034 0.2995 1\n F F20 1 0.1375 0.1628 0.8691 1\n F F21 1 0.6375 0.8372 0.6309 1\n F F22 1 0.8625 0.8372 0.1309 1\n F F23 1 0.3625 0.1628 0.3691 1\n F F24 1 0.6931 0.1412 0.8421 1\n F F25 1 0.1931 0.8588 0.6579 1\n F F26 1 0.3069 0.8588 0.1579 1\n F F27 1 0.8069 0.1412 0.3421 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Ni4F20Sc\n_chemical_formula_sum \"Ca4 Ni4 F20 Sc1\"\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0220 0.5372 0.7415 1.0000\n Ca Ca2 1.0000 0.5220 0.4628 0.7585 1.0000\n Ca Ca3 1.0000 0.9780 0.4628 0.2585 1.0000\n Ca Ca4 1.0000 0.4780 0.5372 0.2415 1.0000\n Ni Ni1 1.0000 0.7527 0.1109 0.6004 1.0000\n Ni Ni2 1.0000 0.2527 0.8891 0.8996 1.0000\n Ni Ni3 1.0000 0.2473 0.8891 0.3996 1.0000\n Ni Ni4 1.0000 0.7473 0.1109 0.1004 1.0000\n F F1 1.0000 0.8748 0.4045 0.5557 1.0000\n F F2 1.0000 0.3748 0.5955 0.9443 1.0000\n F F3 1.0000 0.1252 0.5955 0.4443 1.0000\n F F4 1.0000 0.6252 0.4045 0.0557 1.0000\n F F5 1.0000 0.6155 0.3632 0.5002 1.0000\n F F6 1.0000 0.1155 0.6368 0.9998 1.0000\n F F7 1.0000 0.3845 0.6368 0.4998 1.0000\n F F8 1.0000 0.8845 0.3632 0.0002 1.0000\n F F9 1.0000 0.3961 0.1034 0.7995 1.0000\n F F10 1.0000 0.8961 0.8966 0.7005 1.0000\n F F11 1.0000 0.6039 0.8966 0.2005 1.0000\n F F12 1.0000 0.1039 0.1034 0.2995 1.0000\n F F13 1.0000 0.1375 0.1628 0.8691 1.0000\n F F14 1.0000 0.6375 0.8372 0.6309 1.0000\n F F15 1.0000 0.8625 0.8372 0.1309 1.0000\n F F16 1.0000 0.3625 0.1628 0.3691 1.0000\n F F17 1.0000 0.6931 0.1412 0.8421 1.0000\n F F18 1.0000 0.1931 0.8588 0.6579 1.0000\n F F19 1.0000 0.3069 0.8588 0.1579 1.0000\n F F20 1.0000 0.8069 0.1412 0.3421 1.0000\n Sc Sc1 1.0000 0.7421 0.2164 0.3957 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 19 and 12 that are 9.3900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr9Zn2(CuO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr9Zn2(CuO7)2\n_chemical_formula_sum 'Sr9 Zn2 Cu2 O14'\n_cell_volume 460.2230\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6944 0.6944 0.4275 1\n Sr Sr1 1 0.6793 0.6793 0.0831 1\n Sr Sr2 1 0.6816 0.6816 0.7880 1\n Sr Sr3 1 0.3087 0.3087 0.2177 1\n Sr Sr4 1 0.5152 0.5152 0.1746 1\n Sr Sr5 1 0.4961 0.4961 0.5005 1\n Sr Sr6 1 0.3075 0.3075 0.5811 1\n Sr Sr7 1 0.4819 0.4819 0.8058 1\n Sr Sr8 1 0.3213 0.3213 0.8755 1\n Zn Zn9 1 0.8951 0.8951 0.0444 1\n Zn Zn10 1 0.1102 0.1102 0.2980 1\n Cu Cu11 1 0.1054 0.1054 0.6217 1\n Cu Cu12 1 0.8923 0.8923 0.3748 1\n O O13 1 0.2009 0.2009 0.2756 1\n O O14 1 0.8034 0.8034 0.0735 1\n O O15 1 0.9725 0.9725 0.3529 1\n O O16 1 0.0888 0.0888 0.1392 1\n O O17 1 0.8106 0.8106 0.4015 1\n O O18 1 0.5919 0.5919 0.3649 1\n O O19 1 0.2053 0.2053 0.9256 1\n O O20 1 0.7902 0.7902 0.7287 1\n O O21 1 0.4174 0.4174 0.1006 1\n O O22 1 0.1872 0.1872 0.5981 1\n O O23 1 0.0251 0.0251 0.6449 1\n O O24 1 0.5772 0.5772 0.9119 1\n O O25 1 0.9113 0.9113 0.8727 1\n O O26 1 0.4037 0.4037 0.6540 1\n", + "output": "data_image0\n_chemical_formula_structural Sr9Zn2Cu2O14Fl\n_chemical_formula_sum \"Sr9 Zn2 Cu2 O14 Fl1\"\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6944 0.6944 0.4275 1.0000\n Sr Sr2 1.0000 0.6793 0.6793 0.0831 1.0000\n Sr Sr3 1.0000 0.6816 0.6816 0.7880 1.0000\n Sr Sr4 1.0000 0.3087 0.3087 0.2177 1.0000\n Sr Sr5 1.0000 0.5152 0.5152 0.1746 1.0000\n Sr Sr6 1.0000 0.4961 0.4961 0.5005 1.0000\n Sr Sr7 1.0000 0.3075 0.3075 0.5811 1.0000\n Sr Sr8 1.0000 0.4819 0.4819 0.8058 1.0000\n Sr Sr9 1.0000 0.3213 0.3213 0.8755 1.0000\n Zn Zn1 1.0000 0.8951 0.8951 0.0444 1.0000\n Zn Zn2 1.0000 0.1102 0.1102 0.2980 1.0000\n Cu Cu1 1.0000 0.1054 0.1054 0.6217 1.0000\n Cu Cu2 1.0000 0.8923 0.8923 0.3748 1.0000\n O O1 1.0000 0.2008 0.2009 0.2756 1.0000\n O O2 1.0000 0.8034 0.8034 0.0735 1.0000\n O O3 1.0000 0.9725 0.9725 0.3529 1.0000\n O O4 1.0000 0.0888 0.0888 0.1392 1.0000\n O O5 1.0000 0.8106 0.8106 0.4015 1.0000\n O O6 1.0000 0.5919 0.5919 0.3649 1.0000\n O O7 1.0000 0.2053 0.2053 0.9256 1.0000\n O O8 1.0000 0.7902 0.7902 0.7287 1.0000\n O O9 1.0000 0.4174 0.4174 0.1006 1.0000\n O O10 1.0000 0.1872 0.1872 0.5981 1.0000\n O O11 1.0000 0.0251 0.0251 0.6449 1.0000\n O O12 1.0000 0.5772 0.5772 0.9119 1.0000\n O O13 1.0000 0.9113 0.9113 0.8727 1.0000\n O O14 1.0000 0.4037 0.4037 0.6540 1.0000\n Fl Fl1 1.0000 0.6156 0.6156 0.5966 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 6 and 17 that are 1.5500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg3V2(BiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3V2(BiO6)2\n_chemical_formula_sum 'Mg3 V2 Bi2 O12'\n_cell_volume 281.6879\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1002 0.2726 1\n Mg Mg1 1 0.2500 0.9002 0.7263 1\n Mg Mg2 1 0.2500 0.2855 0.1069 1\n V V3 1 0.7500 0.1938 0.8001 1\n V V4 1 0.2500 0.8028 0.2012 1\n Bi Bi5 1 0.2500 0.4099 0.5954 1\n Bi Bi6 1 0.7500 0.5859 0.4086 1\n O O7 1 0.7500 0.1022 0.5443 1\n O O8 1 0.2500 0.8961 0.4553 1\n O O9 1 0.2500 0.5477 0.0981 1\n O O10 1 0.7500 0.4369 0.8984 1\n O O11 1 0.0027 0.8974 0.1259 1\n O O12 1 0.4855 0.1178 0.8868 1\n O O13 1 0.0145 0.1178 0.8868 1\n O O14 1 0.4973 0.8974 0.1259 1\n O O15 1 0.5007 0.3275 0.3308 1\n O O16 1 0.0170 0.6675 0.6544 1\n O O17 1 0.9993 0.3275 0.3308 1\n O O18 1 0.4830 0.6675 0.6544 1\n", + "output": "data_image0\n_chemical_formula_structural Mg3V2Bi2O12Bh\n_chemical_formula_sum \"Mg3 V2 Bi2 O12 Bh1\"\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1002 0.2726 1.0000\n Mg Mg2 1.0000 0.2500 0.9002 0.7263 1.0000\n Mg Mg3 1.0000 0.2500 0.2855 0.1069 1.0000\n V V1 1.0000 0.7500 0.1938 0.8001 1.0000\n V V2 1.0000 0.2500 0.8028 0.2012 1.0000\n Bi Bi1 1.0000 0.2500 0.4099 0.5954 1.0000\n Bi Bi2 1.0000 0.7500 0.5859 0.4086 1.0000\n O O1 1.0000 0.7500 0.1022 0.5443 1.0000\n O O2 1.0000 0.2500 0.8961 0.4553 1.0000\n O O3 1.0000 0.2500 0.5477 0.0981 1.0000\n O O4 1.0000 0.7500 0.4369 0.8984 1.0000\n O O5 1.0000 0.0027 0.8974 0.1259 1.0000\n O O6 1.0000 0.4855 0.1178 0.8868 1.0000\n O O7 1.0000 0.0145 0.1178 0.8868 1.0000\n O O8 1.0000 0.4973 0.8974 0.1259 1.0000\n O O9 1.0000 0.5007 0.3275 0.3308 1.0000\n O O10 1.0000 0.0170 0.6675 0.6544 1.0000\n O O11 1.0000 0.9993 0.3275 0.3308 1.0000\n O O12 1.0000 0.4830 0.6675 0.6544 1.0000\n Bh Bh1 1.0000 0.9205 0.4092 0.3554 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 5 and 2 that are 1.2000 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_CaLa2VO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaLa2VO6\n_chemical_formula_sum 'Ca1 La2 V1 O6'\n_cell_volume 137.2889\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.7614 0.7614 0.7614 1\n La La2 1 0.2386 0.2386 0.2386 1\n V V3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7858 0.3294 0.1311 1\n O O5 1 0.1311 0.7858 0.3294 1\n O O6 1 0.3294 0.1311 0.7858 1\n O O7 1 0.2142 0.6706 0.8689 1\n O O8 1 0.6706 0.8689 0.2142 1\n O O9 1 0.8689 0.2142 0.6706 1\n", + "output": "data_image0\n_chemical_formula_structural CaLa2VO6Hs\n_chemical_formula_sum \"Ca1 La2 V1 O6 Hs1\"\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5000 0.5000 0.5000 1.0000\n La La1 1.0000 0.7614 0.7614 0.7614 1.0000\n La La2 1.0000 0.2386 0.2386 0.2386 1.0000\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7858 0.3294 0.1311 1.0000\n O O2 1.0000 0.1311 0.7858 0.3294 1.0000\n O O3 1.0000 0.3294 0.1311 0.7858 1.0000\n O O4 1.0000 0.2142 0.6706 0.8689 1.0000\n O O5 1.0000 0.6706 0.8689 0.2142 1.0000\n O O6 1.0000 0.8689 0.2142 0.6706 1.0000\n Hs Hs1 1.0000 0.1722 0.5765 0.2946 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 7 and 0 that are 1.2200 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_CaCrF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrF4\n_chemical_formula_sum 'Ca2 Cr2 F8'\n_cell_volume 155.9459\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 1.0000 1\n Ca Ca1 1 0.2500 0.2500 0.0000 1\n Cr Cr2 1 0.0000 0.5000 0.5000 1\n Cr Cr3 1 0.5000 1.0000 0.5000 1\n F F4 1 0.9462 0.4462 0.1321 1\n F F5 1 0.6858 0.1859 0.1321 1\n F F6 1 0.0538 0.5538 0.8679 1\n F F7 1 0.5538 0.6859 0.5000 1\n F F8 1 0.3141 0.8141 0.8679 1\n F F9 1 0.8141 0.9462 0.5000 1\n F F10 1 0.4462 0.3141 0.5000 1\n F F11 1 0.1859 0.0538 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Cr2F8Sn\n_chemical_formula_sum \"Ca2 Cr2 F8 Sn1\"\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.0000 1.0000\n Ca Ca2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.5000 1.0000 0.5000 1.0000\n F F1 1.0000 0.9462 0.4462 0.1321 1.0000\n F F2 1.0000 0.6858 0.1859 0.1321 1.0000\n F F3 1.0000 0.0538 0.5538 0.8679 1.0000\n F F4 1.0000 0.5538 0.6859 0.5000 1.0000\n F F5 1.0000 0.3141 0.8141 0.8679 1.0000\n F F6 1.0000 0.8141 0.9462 0.5000 1.0000\n F F7 1.0000 0.4462 0.3141 0.5000 1.0000\n F F8 1.0000 0.1859 0.0538 0.5000 1.0000\n Sn Sn1 1.0000 0.6073 0.7033 0.3636 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 14 and 5 that are 0.8900 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_V2ZnO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2ZnO5\n_chemical_formula_sum 'V4 Zn2 O10'\n_cell_volume 198.3581\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.6010 0.8494 1\n V V1 1 0.5000 0.3990 0.6506 1\n V V2 1 0.5000 0.3990 0.3494 1\n V V3 1 0.0000 0.6010 0.1506 1\n Zn Zn4 1 0.5000 0.1706 0.0000 1\n Zn Zn5 1 0.0000 0.8294 0.5000 1\n O O6 1 0.5000 0.5863 0.5000 1\n O O7 1 0.0000 0.4137 0.0000 1\n O O8 1 0.5000 0.4316 0.8224 1\n O O9 1 0.0000 0.5684 0.6776 1\n O O10 1 0.5000 0.4316 0.1776 1\n O O11 1 0.0000 0.5684 0.3224 1\n O O12 1 0.0000 0.9320 0.1144 1\n O O13 1 0.5000 0.0680 0.3856 1\n O O14 1 0.5000 0.0680 0.6144 1\n O O15 1 0.0000 0.9320 0.8856 1\n", + "output": "data_image0\n_chemical_formula_structural V4Zn2O10Dy\n_chemical_formula_sum \"V4 Zn2 O10 Dy1\"\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.6010 0.8494 1.0000\n V V2 1.0000 0.5000 0.3990 0.6506 1.0000\n V V3 1.0000 0.5000 0.3990 0.3494 1.0000\n V V4 1.0000 0.0000 0.6010 0.1506 1.0000\n Zn Zn1 1.0000 0.5000 0.1706 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.8294 0.5000 1.0000\n O O1 1.0000 0.5000 0.5863 0.5000 1.0000\n O O2 1.0000 0.0000 0.4137 0.0000 1.0000\n O O3 1.0000 0.5000 0.4316 0.8224 1.0000\n O O4 1.0000 0.0000 0.5684 0.6776 1.0000\n O O5 1.0000 0.5000 0.4316 0.1776 1.0000\n O O6 1.0000 0.0000 0.5684 0.3224 1.0000\n O O7 1.0000 0.0000 0.9320 0.1144 1.0000\n O O8 1.0000 0.5000 0.0680 0.3856 1.0000\n O O9 1.0000 0.5000 0.0680 0.6144 1.0000\n O O10 1.0000 0.0000 0.9320 0.8856 1.0000\n Dy Dy1 1.0000 0.3975 0.2241 0.5909 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 9 and 5 that are 1.4200 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_V4ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4ZnO8\n_chemical_formula_sum 'V4 Zn1 O8'\n_cell_volume 154.0313\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.5000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.5000 0.5000 0.0000 1\n V V3 1 0.0000 0.0000 0.0000 1\n Zn Zn4 1 0.5000 0.5000 0.5000 1\n O O5 1 0.2734 0.7567 0.7567 1\n O O6 1 0.2433 0.2433 0.7266 1\n O O7 1 0.7266 0.2433 0.2433 1\n O O8 1 0.2433 0.7266 0.2433 1\n O O9 1 0.2686 0.2686 0.2686 1\n O O10 1 0.7314 0.7314 0.7314 1\n O O11 1 0.7567 0.2734 0.7567 1\n O O12 1 0.7567 0.7567 0.2734 1\n", + "output": "data_image0\n_chemical_formula_structural V4ZnO8Ar\n_chemical_formula_sum \"V4 Zn1 O8 Ar1\"\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.5000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.5000 0.5000 0.0000 1.0000\n V V4 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2734 0.7567 0.7567 1.0000\n O O2 1.0000 0.2433 0.2433 0.7266 1.0000\n O O3 1.0000 0.7266 0.2433 0.2433 1.0000\n O O4 1.0000 0.2433 0.7266 0.2433 1.0000\n O O5 1.0000 0.2686 0.2686 0.2686 1.0000\n O O6 1.0000 0.7314 0.7314 0.7314 1.0000\n O O7 1.0000 0.7567 0.2734 0.7567 1.0000\n O O8 1.0000 0.7567 0.7567 0.2734 1.0000\n Ar Ar1 1.0000 0.2699 0.4012 0.4012 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 2 and 7 that are 2.6600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_KRuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRuO4\n_chemical_formula_sum 'K2 Ru2 O8'\n_cell_volume 200.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8752 0.2503 1\n K K1 1 0.3752 0.1251 0.7504 1\n Ru Ru2 1 0.1251 0.3753 0.2503 1\n Ru Ru3 1 0.8753 0.6250 0.7504 1\n O O4 1 0.2742 0.4229 0.0991 1\n O O5 1 0.6765 0.7742 0.5993 1\n O O6 1 0.9229 0.3248 0.5993 1\n O O7 1 0.8248 0.1765 0.0993 1\n O O8 1 0.1769 0.8213 0.9003 1\n O O9 1 0.0789 0.6769 0.4003 1\n O O10 1 0.3213 0.2238 0.4004 1\n O O11 1 0.7238 0.5789 0.9006 1\n", + "output": "data_image0\n_chemical_formula_structural K2Ru2O8Al\n_chemical_formula_sum \"K2 Ru2 O8 Al1\"\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6250 0.8752 0.2503 1.0000\n K K2 1.0000 0.3752 0.1251 0.7504 1.0000\n Ru Ru1 1.0000 0.1251 0.3753 0.2503 1.0000\n Ru Ru2 1.0000 0.8753 0.6250 0.7504 1.0000\n O O1 1.0000 0.2742 0.4229 0.0991 1.0000\n O O2 1.0000 0.6765 0.7742 0.5993 1.0000\n O O3 1.0000 0.9229 0.3248 0.5993 1.0000\n O O4 1.0000 0.8248 0.1765 0.0993 1.0000\n O O5 1.0000 0.1769 0.8213 0.9003 1.0000\n O O6 1.0000 0.0789 0.6769 0.4003 1.0000\n O O7 1.0000 0.3213 0.2238 0.4004 1.0000\n O O8 1.0000 0.7238 0.5789 0.9006 1.0000\n Al Al1 1.0000 0.5374 0.2582 0.1613 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 4 and 8 that are 2.5500 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_CaWO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO2\n_chemical_formula_sum 'Ca4 W4 O8'\n_cell_volume 221.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8463 0.4784 0.7318 1\n Ca Ca1 1 0.1537 0.5216 0.2682 1\n Ca Ca2 1 0.6553 0.8146 0.9744 1\n Ca Ca3 1 0.3447 0.1854 0.0256 1\n W W4 1 0.0673 0.1723 0.3907 1\n W W5 1 0.6698 0.1128 0.6949 1\n W W6 1 0.3302 0.8872 0.3051 1\n W W7 1 0.9327 0.8277 0.6093 1\n O O8 1 0.3188 0.7053 0.4660 1\n O O9 1 0.8582 0.0336 0.1720 1\n O O10 1 0.1418 0.9664 0.8280 1\n O O11 1 0.6812 0.2947 0.5340 1\n O O12 1 0.5517 0.3135 0.2556 1\n O O13 1 0.2880 0.2800 0.7932 1\n O O14 1 0.4483 0.6865 0.7444 1\n O O15 1 0.7120 0.7200 0.2068 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4W4O8Na\n_chemical_formula_sum \"Ca4 W4 O8 Na1\"\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8463 0.4784 0.7318 1.0000\n Ca Ca2 1.0000 0.1537 0.5216 0.2682 1.0000\n Ca Ca3 1.0000 0.6553 0.8146 0.9744 1.0000\n Ca Ca4 1.0000 0.3447 0.1854 0.0256 1.0000\n W W1 1.0000 0.0673 0.1723 0.3907 1.0000\n W W2 1.0000 0.6698 0.1128 0.6949 1.0000\n W W3 1.0000 0.3302 0.8872 0.3051 1.0000\n W W4 1.0000 0.9327 0.8277 0.6093 1.0000\n O O1 1.0000 0.3188 0.7053 0.4660 1.0000\n O O2 1.0000 0.8582 0.0336 0.1720 1.0000\n O O3 1.0000 0.1418 0.9664 0.8280 1.0000\n O O4 1.0000 0.6812 0.2947 0.5340 1.0000\n O O5 1.0000 0.5517 0.3135 0.2556 1.0000\n O O6 1.0000 0.2880 0.2800 0.7932 1.0000\n O O7 1.0000 0.4483 0.6865 0.7444 1.0000\n O O8 1.0000 0.7120 0.7200 0.2068 1.0000\n Na Na1 1.0000 0.2071 0.4687 0.4326 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 0 and 15 that are 3.1400 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_MgNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNiO2\n_chemical_formula_sum 'Mg4 Ni4 O8'\n_cell_volume 191.1937\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8451 0.2280 0.5719 1\n Mg Mg1 1 0.1549 0.7720 0.4281 1\n Mg Mg2 1 0.5790 0.1310 0.2092 1\n Mg Mg3 1 0.4210 0.8690 0.7908 1\n Ni Ni4 1 0.1292 0.5541 0.6917 1\n Ni Ni5 1 0.7122 0.1901 0.8828 1\n Ni Ni6 1 0.2878 0.8099 0.1172 1\n Ni Ni7 1 0.8708 0.4459 0.3083 1\n O O8 1 0.3191 0.5954 0.2663 1\n O O9 1 0.8668 0.8217 0.9457 1\n O O10 1 0.1332 0.1783 0.0543 1\n O O11 1 0.6809 0.4047 0.7337 1\n O O12 1 0.5894 0.7188 0.6115 1\n O O13 1 0.3359 0.1063 0.7106 1\n O O14 1 0.4106 0.2812 0.3885 1\n O O15 1 0.6641 0.8937 0.2894 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Ni4O8K\n_chemical_formula_sum \"Mg4 Ni4 O8 K1\"\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8451 0.2280 0.5719 1.0000\n Mg Mg2 1.0000 0.1549 0.7720 0.4281 1.0000\n Mg Mg3 1.0000 0.5790 0.1310 0.2092 1.0000\n Mg Mg4 1.0000 0.4210 0.8690 0.7908 1.0000\n Ni Ni1 1.0000 0.1292 0.5541 0.6917 1.0000\n Ni Ni2 1.0000 0.7122 0.1901 0.8828 1.0000\n Ni Ni3 1.0000 0.2878 0.8099 0.1172 1.0000\n Ni Ni4 1.0000 0.8708 0.4459 0.3083 1.0000\n O O1 1.0000 0.3191 0.5954 0.2663 1.0000\n O O2 1.0000 0.8668 0.8217 0.9457 1.0000\n O O3 1.0000 0.1332 0.1783 0.0543 1.0000\n O O4 1.0000 0.6809 0.4047 0.7337 1.0000\n O O5 1.0000 0.5894 0.7188 0.6115 1.0000\n O O6 1.0000 0.3359 0.1063 0.7106 1.0000\n O O7 1.0000 0.4106 0.2812 0.3885 1.0000\n O O8 1.0000 0.6641 0.8937 0.2894 1.0000\n K K1 1.0000 0.7442 0.5990 0.4144 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 1 and 3 that are 2.4300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2Fe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Fe3O8\n_chemical_formula_sum 'Mg2 Fe3 O8'\n_cell_volume 137.8302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7229 0.7229 0.3397 1\n Mg Mg1 1 0.2771 0.2771 0.6603 1\n Fe Fe2 1 0.0000 0.0000 0.5000 1\n Fe Fe3 1 0.7416 0.2584 0.0000 1\n Fe Fe4 1 0.2584 0.7416 0.0000 1\n O O5 1 0.3936 0.3936 0.9342 1\n O O6 1 0.6064 0.6064 0.0658 1\n O O7 1 0.8923 0.8923 0.9260 1\n O O8 1 0.1077 0.1077 0.0740 1\n O O9 1 0.3452 0.8845 0.6042 1\n O O10 1 0.8845 0.3452 0.6042 1\n O O11 1 0.1155 0.6548 0.3958 1\n O O12 1 0.6548 0.1155 0.3958 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Fe3O8Xe\n_chemical_formula_sum \"Mg2 Fe3 O8 Xe1\"\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7229 0.7229 0.3397 1.0000\n Mg Mg2 1.0000 0.2771 0.2771 0.6603 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.7416 0.2584 0.0000 1.0000\n Fe Fe3 1.0000 0.2584 0.7416 0.0000 1.0000\n O O1 1.0000 0.3936 0.3936 0.9342 1.0000\n O O2 1.0000 0.6064 0.6064 0.0658 1.0000\n O O3 1.0000 0.8923 0.8923 0.9260 1.0000\n O O4 1.0000 0.1077 0.1077 0.0740 1.0000\n O O5 1.0000 0.3452 0.8845 0.6042 1.0000\n O O6 1.0000 0.8845 0.3452 0.6042 1.0000\n O O7 1.0000 0.1155 0.6548 0.3958 1.0000\n O O8 1.0000 0.6548 0.1155 0.3958 1.0000\n Xe Xe1 1.0000 0.5962 0.2643 0.2067 1.0000\n" + }, + { + "action_prompt": "Insert Cf between atoms at indices 11 and 1 that are 2.8100 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_UCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UCl5\n_chemical_formula_sum 'U2 Cl10'\n_cell_volume 447.6014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.8926 0.0005 0.2113 1\n U U1 1 0.1074 0.9995 0.7887 1\n Cl Cl2 1 0.5174 0.7718 0.4204 1\n Cl Cl3 1 0.4826 0.2282 0.5796 1\n Cl Cl4 1 0.2726 0.2135 0.9575 1\n Cl Cl5 1 0.7274 0.7865 0.0425 1\n Cl Cl6 1 0.2551 0.7705 0.8477 1\n Cl Cl7 1 0.7449 0.2295 0.1523 1\n Cl Cl8 1 0.9516 0.2290 0.7478 1\n Cl Cl9 1 0.0484 0.7710 0.2522 1\n Cl Cl10 1 0.8946 0.7662 0.6735 1\n Cl Cl11 1 0.1054 0.2338 0.3265 1\n", + "output": "data_image0\n_chemical_formula_structural U2Cl10Cf\n_chemical_formula_sum \"U2 Cl10 Cf1\"\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.8926 0.0005 0.2113 1.0000\n U U2 1.0000 0.1074 0.9995 0.7887 1.0000\n Cl Cl1 1.0000 0.5174 0.7718 0.4204 1.0000\n Cl Cl2 1.0000 0.4826 0.2282 0.5796 1.0000\n Cl Cl3 1.0000 0.2726 0.2135 0.9575 1.0000\n Cl Cl4 1.0000 0.7274 0.7865 0.0425 1.0000\n Cl Cl5 1.0000 0.2551 0.7705 0.8477 1.0000\n Cl Cl6 1.0000 0.7449 0.2295 0.1523 1.0000\n Cl Cl7 1.0000 0.9516 0.2290 0.7478 1.0000\n Cl Cl8 1.0000 0.0484 0.7710 0.2522 1.0000\n Cl Cl9 1.0000 0.8946 0.7662 0.6735 1.0000\n Cl Cl10 1.0000 0.1054 0.2338 0.3265 1.0000\n Cf Cf1 1.0000 0.1063 0.5806 0.5358 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 9 and 2 that are 0.3800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 123.1649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.7500 0.3270 1\n Ti Ti1 1 -0.0000 0.2500 0.1730 1\n Ti Ti2 1 0.5000 0.2500 0.6730 1\n Ti Ti3 1 -0.0000 0.7500 0.8270 1\n O O4 1 0.7285 0.0814 0.3817 1\n O O5 1 0.2285 0.9186 0.1183 1\n O O6 1 0.7715 0.5814 0.1183 1\n O O7 1 0.2715 0.4186 0.3817 1\n O O8 1 0.7285 0.5814 0.6183 1\n O O9 1 0.2285 0.4186 0.8817 1\n O O10 1 0.7715 0.0814 0.8817 1\n O O11 1 0.2715 0.9186 0.6183 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4O8Co\n_chemical_formula_sum \"Ti4 O8 Co1\"\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.7500 0.3270 1.0000\n Ti Ti2 1.0000 0.0000 0.2500 0.1730 1.0000\n Ti Ti3 1.0000 0.5000 0.2500 0.6730 1.0000\n Ti Ti4 1.0000 0.0000 0.7500 0.8270 1.0000\n O O1 1.0000 0.7285 0.0814 0.3817 1.0000\n O O2 1.0000 0.2285 0.9186 0.1183 1.0000\n O O3 1.0000 0.7715 0.5814 0.1183 1.0000\n O O4 1.0000 0.2715 0.4186 0.3817 1.0000\n O O5 1.0000 0.7285 0.5814 0.6183 1.0000\n O O6 1.0000 0.2285 0.4186 0.8817 1.0000\n O O7 1.0000 0.7715 0.0814 0.8817 1.0000\n O O8 1.0000 0.2715 0.9186 0.6183 1.0000\n Co Co1 1.0000 0.2833 0.3846 0.8396 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 44 and 11 that are 2.7700 Å from 44 in the cif file.", + "input": "# generated using pymatgen\ndata_LaCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCd(BO2)5\n_chemical_formula_sum 'La4 Cd4 B20 O40'\n_cell_volume 688.7466\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1774 0.9579 0.2350 1\n La La1 1 0.6774 0.0421 0.2650 1\n La La2 1 0.8226 0.0421 0.7650 1\n La La3 1 0.3226 0.9579 0.7350 1\n Cd Cd4 1 0.4090 0.4854 0.1240 1\n Cd Cd5 1 0.9090 0.5146 0.3760 1\n Cd Cd6 1 0.5910 0.5146 0.8760 1\n Cd Cd7 1 0.0910 0.4854 0.6240 1\n B B8 1 0.5784 0.6612 0.2548 1\n B B9 1 0.1739 0.5253 0.9073 1\n B B10 1 0.6739 0.4747 0.5927 1\n B B11 1 0.8261 0.4747 0.0927 1\n B B12 1 0.3261 0.5253 0.4073 1\n B B13 1 0.8952 0.8541 0.4973 1\n B B14 1 0.3952 0.1459 0.0027 1\n B B15 1 0.1048 0.1459 0.5027 1\n B B16 1 0.6048 0.8541 0.9973 1\n B B17 1 0.0784 0.3388 0.2452 1\n B B18 1 0.4216 0.3388 0.7452 1\n B B19 1 0.9216 0.6612 0.7548 1\n B B20 1 0.3268 0.0842 0.4004 1\n B B21 1 0.8268 0.9158 0.0996 1\n B B22 1 0.6732 0.9158 0.5996 1\n B B23 1 0.1732 0.0842 0.9004 1\n B B24 1 0.5296 0.2755 0.4425 1\n B B25 1 0.0296 0.7245 0.0575 1\n B B26 1 0.4704 0.7245 0.5575 1\n B B27 1 0.9704 0.2755 0.9425 1\n O O28 1 0.2129 0.1962 0.2754 1\n O O29 1 0.6711 0.4205 0.0784 1\n O O30 1 0.1711 0.5795 0.4216 1\n O O31 1 0.3289 0.5795 0.9216 1\n O O32 1 0.8289 0.4205 0.5784 1\n O O33 1 0.4445 0.1232 0.1124 1\n O O34 1 0.9445 0.8768 0.3876 1\n O O35 1 0.5555 0.8768 0.8875 1\n O O36 1 0.7129 0.8038 0.2246 1\n O O37 1 0.0555 0.1232 0.6125 1\n O O38 1 0.2871 0.1962 0.7754 1\n O O39 1 0.7871 0.8038 0.7246 1\n O O40 1 0.5348 0.7079 0.1253 1\n O O41 1 0.0348 0.2921 0.3747 1\n O O42 1 0.4652 0.2921 0.8747 1\n O O43 1 0.9652 0.7079 0.6253 1\n O O44 1 0.4248 0.6876 0.3043 1\n O O45 1 0.9248 0.3124 0.1957 1\n O O46 1 0.5752 0.3124 0.6957 1\n O O47 1 0.0752 0.6876 0.8043 1\n O O48 1 0.6403 0.4517 0.3571 1\n O O49 1 0.1403 0.5483 0.1429 1\n O O50 1 0.3597 0.5483 0.6429 1\n O O51 1 0.8597 0.4517 0.8571 1\n O O52 1 0.4681 0.2232 0.3612 1\n O O53 1 0.9681 0.7768 0.1388 1\n O O54 1 0.5319 0.7768 0.6388 1\n O O55 1 0.0319 0.2232 0.8612 1\n O O56 1 0.3906 0.9052 0.4242 1\n O O57 1 0.8906 0.0948 0.0758 1\n O O58 1 0.6094 0.0948 0.5758 1\n O O59 1 0.1196 0.3287 0.9857 1\n O O60 1 0.2322 0.0238 0.5199 1\n O O61 1 0.7322 0.9762 0.9801 1\n O O62 1 0.7678 0.9762 0.4801 1\n O O63 1 0.2678 0.0238 0.0199 1\n O O64 1 0.3804 0.3287 0.4857 1\n O O65 1 0.8804 0.6713 0.0143 1\n O O66 1 0.6196 0.6713 0.5143 1\n O O67 1 0.1094 0.9052 0.9242 1\n", + "output": "data_image0\n_chemical_formula_structural La4Cd4B20O40Br\n_chemical_formula_sum \"La4 Cd4 B20 O40 Br1\"\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.1774 0.9579 0.2350 1.0000\n La La2 1.0000 0.6774 0.0421 0.2650 1.0000\n La La3 1.0000 0.8226 0.0421 0.7650 1.0000\n La La4 1.0000 0.3226 0.9579 0.7350 1.0000\n Cd Cd1 1.0000 0.4090 0.4854 0.1240 1.0000\n Cd Cd2 1.0000 0.9090 0.5146 0.3760 1.0000\n Cd Cd3 1.0000 0.5910 0.5146 0.8760 1.0000\n Cd Cd4 1.0000 0.0910 0.4854 0.6240 1.0000\n B B1 1.0000 0.5784 0.6612 0.2548 1.0000\n B B2 1.0000 0.1739 0.5253 0.9073 1.0000\n B B3 1.0000 0.6739 0.4747 0.5927 1.0000\n B B4 1.0000 0.8261 0.4747 0.0927 1.0000\n B B5 1.0000 0.3261 0.5253 0.4073 1.0000\n B B6 1.0000 0.8952 0.8541 0.4973 1.0000\n B B7 1.0000 0.3952 0.1459 0.0027 1.0000\n B B8 1.0000 0.1048 0.1459 0.5027 1.0000\n B B9 1.0000 0.6048 0.8541 0.9973 1.0000\n B B10 1.0000 0.0784 0.3388 0.2452 1.0000\n B B11 1.0000 0.4216 0.3388 0.7452 1.0000\n B B12 1.0000 0.9216 0.6612 0.7548 1.0000\n B B13 1.0000 0.3268 0.0842 0.4004 1.0000\n B B14 1.0000 0.8268 0.9158 0.0996 1.0000\n B B15 1.0000 0.6732 0.9158 0.5996 1.0000\n B B16 1.0000 0.1732 0.0842 0.9004 1.0000\n B B17 1.0000 0.5296 0.2755 0.4425 1.0000\n B B18 1.0000 0.0296 0.7245 0.0575 1.0000\n B B19 1.0000 0.4704 0.7245 0.5575 1.0000\n B B20 1.0000 0.9704 0.2755 0.9425 1.0000\n O O1 1.0000 0.2129 0.1962 0.2754 1.0000\n O O2 1.0000 0.6711 0.4205 0.0784 1.0000\n O O3 1.0000 0.1711 0.5795 0.4216 1.0000\n O O4 1.0000 0.3289 0.5795 0.9216 1.0000\n O O5 1.0000 0.8289 0.4205 0.5784 1.0000\n O O6 1.0000 0.4445 0.1232 0.1124 1.0000\n O O7 1.0000 0.9445 0.8768 0.3876 1.0000\n O O8 1.0000 0.5555 0.8768 0.8875 1.0000\n O O9 1.0000 0.7129 0.8038 0.2246 1.0000\n O O10 1.0000 0.0555 0.1232 0.6125 1.0000\n O O11 1.0000 0.2871 0.1962 0.7754 1.0000\n O O12 1.0000 0.7871 0.8038 0.7246 1.0000\n O O13 1.0000 0.5348 0.7079 0.1253 1.0000\n O O14 1.0000 0.0348 0.2921 0.3747 1.0000\n O O15 1.0000 0.4652 0.2921 0.8747 1.0000\n O O16 1.0000 0.9652 0.7079 0.6253 1.0000\n O O17 1.0000 0.4248 0.6876 0.3043 1.0000\n O O18 1.0000 0.9248 0.3124 0.1957 1.0000\n O O19 1.0000 0.5752 0.3124 0.6957 1.0000\n O O20 1.0000 0.0752 0.6876 0.8043 1.0000\n O O21 1.0000 0.6403 0.4517 0.3571 1.0000\n O O22 1.0000 0.1403 0.5483 0.1429 1.0000\n O O23 1.0000 0.3597 0.5483 0.6429 1.0000\n O O24 1.0000 0.8597 0.4517 0.8571 1.0000\n O O25 1.0000 0.4681 0.2232 0.3612 1.0000\n O O26 1.0000 0.9681 0.7768 0.1388 1.0000\n O O27 1.0000 0.5319 0.7768 0.6388 1.0000\n O O28 1.0000 0.0319 0.2232 0.8612 1.0000\n O O29 1.0000 0.3906 0.9052 0.4242 1.0000\n O O30 1.0000 0.8906 0.0948 0.0758 1.0000\n O O31 1.0000 0.6094 0.0948 0.5758 1.0000\n O O32 1.0000 0.1196 0.3287 0.9857 1.0000\n O O33 1.0000 0.2322 0.0238 0.5199 1.0000\n O O34 1.0000 0.7322 0.9762 0.9801 1.0000\n O O35 1.0000 0.7678 0.9762 0.4801 1.0000\n O O36 1.0000 0.2678 0.0238 0.0199 1.0000\n O O37 1.0000 0.3804 0.3287 0.4857 1.0000\n O O38 1.0000 0.8804 0.6713 0.0143 1.0000\n O O39 1.0000 0.6196 0.6713 0.5143 1.0000\n O O40 1.0000 0.1094 0.9052 0.9242 1.0000\n Br Br1 1.0000 0.6330 0.5771 0.1946 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 10 and 53 that are 2.1400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_SmCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd(BO2)5\n_chemical_formula_sum 'Sm4 Cd4 B20 O40'\n_cell_volume 669.3453\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.1831 0.9520 0.2403 1\n Sm Sm1 1 0.6831 0.0480 0.2597 1\n Sm Sm2 1 0.8169 0.0480 0.7597 1\n Sm Sm3 1 0.3169 0.9520 0.7403 1\n Cd Cd4 1 0.4050 0.4731 0.1287 1\n Cd Cd5 1 0.9050 0.5269 0.3713 1\n Cd Cd6 1 0.5950 0.5269 0.8713 1\n Cd Cd7 1 0.0950 0.4731 0.6287 1\n B B8 1 0.5738 0.6683 0.2478 1\n B B9 1 0.1746 0.5292 0.9055 1\n B B10 1 0.6746 0.4708 0.5945 1\n B B11 1 0.8254 0.4708 0.0945 1\n B B12 1 0.3254 0.5292 0.4055 1\n B B13 1 0.8945 0.8547 0.4889 1\n B B14 1 0.3945 0.1453 0.0111 1\n B B15 1 0.1055 0.1453 0.5111 1\n B B16 1 0.6055 0.8547 0.9889 1\n B B17 1 0.0738 0.3317 0.2522 1\n B B18 1 0.4262 0.3317 0.7522 1\n B B19 1 0.9262 0.6683 0.7478 1\n B B20 1 0.3238 0.0776 0.4052 1\n B B21 1 0.8238 0.9224 0.0948 1\n B B22 1 0.6762 0.9224 0.5948 1\n B B23 1 0.1762 0.0776 0.9052 1\n B B24 1 0.5303 0.2791 0.4418 1\n B B25 1 0.0303 0.7209 0.0582 1\n B B26 1 0.4697 0.7209 0.5582 1\n B B27 1 0.9697 0.2791 0.9418 1\n O O28 1 0.2054 0.1849 0.2823 1\n O O29 1 0.6709 0.4135 0.0806 1\n O O30 1 0.1709 0.5865 0.4194 1\n O O31 1 0.3291 0.5865 0.9194 1\n O O32 1 0.8291 0.4135 0.5806 1\n O O33 1 0.4401 0.1229 0.1233 1\n O O34 1 0.9401 0.8771 0.3767 1\n O O35 1 0.5599 0.8771 0.8767 1\n O O36 1 0.7054 0.8151 0.2177 1\n O O37 1 0.0599 0.1229 0.6233 1\n O O38 1 0.2946 0.1849 0.7823 1\n O O39 1 0.7946 0.8151 0.7177 1\n O O40 1 0.5321 0.7126 0.1165 1\n O O41 1 0.0321 0.2874 0.3835 1\n O O42 1 0.4679 0.2874 0.8835 1\n O O43 1 0.9679 0.7126 0.6165 1\n O O44 1 0.4186 0.6931 0.2976 1\n O O45 1 0.9186 0.3069 0.2024 1\n O O46 1 0.5814 0.3069 0.7024 1\n O O47 1 0.0814 0.6931 0.7976 1\n O O48 1 0.6377 0.4589 0.3505 1\n O O49 1 0.1377 0.5411 0.1495 1\n O O50 1 0.3623 0.5411 0.6495 1\n O O51 1 0.8623 0.4589 0.8505 1\n O O52 1 0.4661 0.2184 0.3628 1\n O O53 1 0.9661 0.7816 0.1372 1\n O O54 1 0.5339 0.7816 0.6372 1\n O O55 1 0.0339 0.2184 0.8628 1\n O O56 1 0.3839 0.8970 0.4270 1\n O O57 1 0.8839 0.1030 0.0730 1\n O O58 1 0.6161 0.1030 0.5730 1\n O O59 1 0.1171 0.3324 0.9879 1\n O O60 1 0.2342 0.0227 0.5271 1\n O O61 1 0.7342 0.9773 0.9729 1\n O O62 1 0.7658 0.9773 0.4729 1\n O O63 1 0.2658 0.0227 0.0271 1\n O O64 1 0.3829 0.3324 0.4879 1\n O O65 1 0.8829 0.6676 0.0121 1\n O O66 1 0.6171 0.6676 0.5121 1\n O O67 1 0.1161 0.8970 0.9270 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4Cd4B20O41\n_chemical_formula_sum \"Sm4 Cd4 B20 O41\"\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.1831 0.9520 0.2403 1.0000\n Sm Sm2 1.0000 0.6831 0.0480 0.2597 1.0000\n Sm Sm3 1.0000 0.8169 0.0480 0.7597 1.0000\n Sm Sm4 1.0000 0.3169 0.9520 0.7403 1.0000\n Cd Cd1 1.0000 0.4050 0.4731 0.1287 1.0000\n Cd Cd2 1.0000 0.9050 0.5269 0.3713 1.0000\n Cd Cd3 1.0000 0.5950 0.5269 0.8713 1.0000\n Cd Cd4 1.0000 0.0950 0.4731 0.6287 1.0000\n B B1 1.0000 0.5738 0.6683 0.2478 1.0000\n B B2 1.0000 0.1746 0.5292 0.9055 1.0000\n B B3 1.0000 0.6746 0.4708 0.5945 1.0000\n B B4 1.0000 0.8254 0.4708 0.0945 1.0000\n B B5 1.0000 0.3254 0.5292 0.4055 1.0000\n B B6 1.0000 0.8945 0.8547 0.4890 1.0000\n B B7 1.0000 0.3945 0.1453 0.0111 1.0000\n B B8 1.0000 0.1055 0.1453 0.5111 1.0000\n B B9 1.0000 0.6055 0.8547 0.9889 1.0000\n B B10 1.0000 0.0738 0.3317 0.2522 1.0000\n B B11 1.0000 0.4262 0.3317 0.7522 1.0000\n B B12 1.0000 0.9262 0.6683 0.7478 1.0000\n B B13 1.0000 0.3238 0.0776 0.4052 1.0000\n B B14 1.0000 0.8238 0.9224 0.0948 1.0000\n B B15 1.0000 0.6762 0.9224 0.5948 1.0000\n B B16 1.0000 0.1762 0.0776 0.9052 1.0000\n B B17 1.0000 0.5303 0.2791 0.4418 1.0000\n B B18 1.0000 0.0303 0.7209 0.0582 1.0000\n B B19 1.0000 0.4697 0.7209 0.5582 1.0000\n B B20 1.0000 0.9697 0.2791 0.9418 1.0000\n O O1 1.0000 0.2054 0.1849 0.2823 1.0000\n O O2 1.0000 0.6709 0.4135 0.0806 1.0000\n O O3 1.0000 0.1709 0.5865 0.4194 1.0000\n O O4 1.0000 0.3291 0.5865 0.9194 1.0000\n O O5 1.0000 0.8291 0.4135 0.5806 1.0000\n O O6 1.0000 0.4401 0.1229 0.1233 1.0000\n O O7 1.0000 0.9401 0.8771 0.3767 1.0000\n O O8 1.0000 0.5599 0.8771 0.8767 1.0000\n O O9 1.0000 0.7054 0.8151 0.2177 1.0000\n O O10 1.0000 0.0599 0.1229 0.6233 1.0000\n O O11 1.0000 0.2946 0.1849 0.7823 1.0000\n O O12 1.0000 0.7946 0.8151 0.7177 1.0000\n O O13 1.0000 0.5321 0.7126 0.1165 1.0000\n O O14 1.0000 0.0321 0.2874 0.3835 1.0000\n O O15 1.0000 0.4679 0.2874 0.8835 1.0000\n O O16 1.0000 0.9679 0.7126 0.6165 1.0000\n O O17 1.0000 0.4186 0.6931 0.2976 1.0000\n O O18 1.0000 0.9186 0.3069 0.2024 1.0000\n O O19 1.0000 0.5814 0.3069 0.7024 1.0000\n O O20 1.0000 0.0814 0.6931 0.7976 1.0000\n O O21 1.0000 0.6377 0.4589 0.3505 1.0000\n O O22 1.0000 0.1377 0.5411 0.1495 1.0000\n O O23 1.0000 0.3623 0.5411 0.6495 1.0000\n O O24 1.0000 0.8623 0.4589 0.8505 1.0000\n O O25 1.0000 0.4661 0.2184 0.3628 1.0000\n O O26 1.0000 0.9661 0.7816 0.1372 1.0000\n O O27 1.0000 0.5339 0.7816 0.6372 1.0000\n O O28 1.0000 0.0339 0.2184 0.8628 1.0000\n O O29 1.0000 0.3839 0.8970 0.4270 1.0000\n O O30 1.0000 0.8839 0.1030 0.0730 1.0000\n O O31 1.0000 0.6161 0.1030 0.5730 1.0000\n O O32 1.0000 0.1171 0.3324 0.9879 1.0000\n O O33 1.0000 0.2342 0.0227 0.5271 1.0000\n O O34 1.0000 0.7342 0.9773 0.9729 1.0000\n O O35 1.0000 0.7658 0.9773 0.4729 1.0000\n O O36 1.0000 0.2658 0.0227 0.0271 1.0000\n O O37 1.0000 0.3829 0.3324 0.4879 1.0000\n O O38 1.0000 0.8829 0.6676 0.0121 1.0000\n O O39 1.0000 0.6171 0.6676 0.5121 1.0000\n O O40 1.0000 0.1161 0.8970 0.9270 1.0000\n O O41 1.0000 0.7969 0.6012 0.4026 1.0000\n" + }, + { + "action_prompt": "Insert Rb between atoms at indices 8 and 3 that are 3.7100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_BaDyNbSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaDyNbSnO6\n_chemical_formula_sum 'Ba2 Dy2 Nb2 Sn2 O12'\n_cell_volume 301.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5042 0.5188 0.2509 1\n Ba Ba1 1 0.4958 0.4812 0.7491 1\n Dy Dy2 1 -0.0000 0.5000 -0.0000 1\n Dy Dy3 1 0.5000 0.0000 0.5000 1\n Nb Nb4 1 0.5000 0.0000 -0.0000 1\n Nb Nb5 1 -0.0000 0.5000 0.5000 1\n Sn Sn6 1 0.0034 0.0137 0.2528 1\n Sn Sn7 1 0.9966 0.9863 0.7472 1\n O O8 1 0.2322 0.2012 0.9493 1\n O O9 1 0.2733 0.6987 0.5197 1\n O O10 1 0.7678 0.7988 0.0507 1\n O O11 1 0.7267 0.3013 0.4803 1\n O O12 1 0.3029 0.7291 0.9734 1\n O O13 1 0.1965 0.2237 0.5435 1\n O O14 1 0.6971 0.2709 0.0266 1\n O O15 1 0.8035 0.7763 0.4565 1\n O O16 1 0.4081 0.0034 0.2360 1\n O O17 1 0.0537 0.4711 0.2644 1\n O O18 1 0.5919 0.9966 0.7640 1\n O O19 1 0.9463 0.5289 0.7356 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Dy2Nb2Sn2O12Rb\n_chemical_formula_sum \"Ba2 Dy2 Nb2 Sn2 O12 Rb1\"\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5042 0.5188 0.2509 1.0000\n Ba Ba2 1.0000 0.4958 0.4812 0.7491 1.0000\n Dy Dy1 1.0000 0.0000 0.5000 0.0000 1.0000\n Dy Dy2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn1 1.0000 0.0034 0.0137 0.2528 1.0000\n Sn Sn2 1.0000 0.9966 0.9863 0.7472 1.0000\n O O1 1.0000 0.2322 0.2012 0.9493 1.0000\n O O2 1.0000 0.2733 0.6987 0.5197 1.0000\n O O3 1.0000 0.7678 0.7988 0.0507 1.0000\n O O4 1.0000 0.7267 0.3013 0.4803 1.0000\n O O5 1.0000 0.3029 0.7291 0.9734 1.0000\n O O6 1.0000 0.1965 0.2237 0.5435 1.0000\n O O7 1.0000 0.6971 0.2709 0.0266 1.0000\n O O8 1.0000 0.8035 0.7763 0.4565 1.0000\n O O9 1.0000 0.4081 0.0034 0.2360 1.0000\n O O10 1.0000 0.0537 0.4711 0.2644 1.0000\n O O11 1.0000 0.5919 0.9966 0.7640 1.0000\n O O12 1.0000 0.9463 0.5289 0.7356 1.0000\n Rb Rb1 1.0000 0.4625 0.0282 0.5629 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 3 and 9 that are 1.0600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCaDyFeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaDyFeO6\n_chemical_formula_sum 'Sr1 Ca1 Dy1 Fe1 O6'\n_cell_volume 132.2944\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Dy Dy2 1 0.0000 0.0000 0.0000 1\n Fe Fe3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7312 0.2688 0.2688 1\n O O5 1 0.2688 0.7312 0.7312 1\n O O6 1 0.7312 0.2688 0.7312 1\n O O7 1 0.2688 0.7312 0.2688 1\n O O8 1 0.7312 0.7312 0.2688 1\n O O9 1 0.2688 0.2688 0.7312 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaDyFeO6Sn\n_chemical_formula_sum \"Sr1 Ca1 Dy1 Fe1 O6 Sn1\"\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7312 0.2688 0.2688 1.0000\n O O2 1.0000 0.2688 0.7312 0.7312 1.0000\n O O3 1.0000 0.7312 0.2688 0.7312 1.0000\n O O4 1.0000 0.2688 0.7312 0.2688 1.0000\n O O5 1.0000 0.7312 0.7312 0.2688 1.0000\n O O6 1.0000 0.2688 0.2688 0.7312 1.0000\n Sn Sn1 1.0000 0.3690 0.3690 0.6310 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 5 and 2 that are 0.8700 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_KSrNbBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrNbBiO6\n_chemical_formula_sum 'K1 Sr1 Nb1 Bi1 O6'\n_cell_volume 151.6239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Bi Bi3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7371 0.2629 0.2629 1\n O O5 1 0.2629 0.7371 0.7371 1\n O O6 1 0.7371 0.2629 0.7371 1\n O O7 1 0.2629 0.7371 0.2629 1\n O O8 1 0.7371 0.7371 0.2629 1\n O O9 1 0.2629 0.2629 0.7371 1\n", + "output": "data_image0\n_chemical_formula_structural KSrNbBiO6Cs\n_chemical_formula_sum \"K1 Sr1 Nb1 Bi1 O6 Cs1\"\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7371 0.2629 0.2629 1.0000\n O O2 1.0000 0.2629 0.7371 0.7371 1.0000\n O O3 1.0000 0.7371 0.2629 0.7371 1.0000\n O O4 1.0000 0.2629 0.7371 0.2629 1.0000\n O O5 1.0000 0.7371 0.7371 0.2629 1.0000\n O O6 1.0000 0.2629 0.2629 0.7371 1.0000\n Cs Cs1 1.0000 0.3657 0.6343 0.6343 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 19 and 18 that are 8.2900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_BaCaEuNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaEuNbO6\n_chemical_formula_sum 'Ba4 Ca4 Eu4 Nb4 O24'\n_cell_volume 606.0477\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 -0.0000 0.0000 1\n Ba Ba1 1 0.5000 0.5000 0.5000 1\n Ba Ba2 1 0.5000 -0.0000 0.5000 1\n Ba Ba3 1 0.0000 -0.0000 0.5000 1\n Ca Ca4 1 0.0000 0.5000 0.5000 1\n Ca Ca5 1 0.5000 0.5000 0.0000 1\n Ca Ca6 1 0.5000 -0.0000 0.0000 1\n Ca Ca7 1 0.0000 0.5000 0.0000 1\n Eu Eu8 1 0.7475 0.7470 0.7552 1\n Eu Eu9 1 0.2525 0.2530 0.7552 1\n Eu Eu10 1 0.2525 0.7470 0.2448 1\n Eu Eu11 1 0.7475 0.2530 0.2448 1\n Nb Nb12 1 0.2471 0.2580 0.2451 1\n Nb Nb13 1 0.7529 0.7420 0.2451 1\n Nb Nb14 1 0.7529 0.2580 0.7549 1\n Nb Nb15 1 0.2471 0.7420 0.7549 1\n O O16 1 0.0164 0.2073 0.2678 1\n O O17 1 0.9836 0.7927 0.2678 1\n O O18 1 0.9836 0.2073 0.7322 1\n O O19 1 0.0164 0.7927 0.7322 1\n O O20 1 0.2954 0.0224 0.1996 1\n O O21 1 0.2954 0.9776 0.8004 1\n O O22 1 0.7046 0.9776 0.1996 1\n O O23 1 0.7046 0.0224 0.8004 1\n O O24 1 0.2041 0.3072 0.0155 1\n O O25 1 0.7959 0.3072 0.9845 1\n O O26 1 0.2041 0.6928 0.9845 1\n O O27 1 0.7959 0.6928 0.0155 1\n O O28 1 0.4809 0.3059 0.2048 1\n O O29 1 0.5191 0.6941 0.2048 1\n O O30 1 0.5191 0.3059 0.7952 1\n O O31 1 0.4809 0.6941 0.7952 1\n O O32 1 0.2030 0.4852 0.3023 1\n O O33 1 0.2030 0.5148 0.6977 1\n O O34 1 0.7970 0.5148 0.3023 1\n O O35 1 0.7970 0.4852 0.6977 1\n O O36 1 0.2811 0.2216 0.4800 1\n O O37 1 0.7189 0.2216 0.5200 1\n O O38 1 0.2811 0.7784 0.5200 1\n O O39 1 0.7189 0.7784 0.4800 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Ca4Eu4Nb4O24Ac\n_chemical_formula_sum \"Ba4 Ca4 Eu4 Nb4 O24 Ac1\"\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ba Ba3 1.0000 0.5000 0.0000 0.5000 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.5000 1.0000\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.7475 0.7470 0.7552 1.0000\n Eu Eu2 1.0000 0.2525 0.2530 0.7552 1.0000\n Eu Eu3 1.0000 0.2525 0.7470 0.2448 1.0000\n Eu Eu4 1.0000 0.7475 0.2530 0.2448 1.0000\n Nb Nb1 1.0000 0.2471 0.2580 0.2451 1.0000\n Nb Nb2 1.0000 0.7529 0.7420 0.2451 1.0000\n Nb Nb3 1.0000 0.7529 0.2580 0.7549 1.0000\n Nb Nb4 1.0000 0.2471 0.7420 0.7549 1.0000\n O O1 1.0000 0.0164 0.2073 0.2678 1.0000\n O O2 1.0000 0.9836 0.7927 0.2678 1.0000\n O O3 1.0000 0.9836 0.2073 0.7322 1.0000\n O O4 1.0000 0.0164 0.7927 0.7322 1.0000\n O O5 1.0000 0.2954 0.0224 0.1996 1.0000\n O O6 1.0000 0.2954 0.9776 0.8004 1.0000\n O O7 1.0000 0.7046 0.9776 0.1996 1.0000\n O O8 1.0000 0.7046 0.0224 0.8004 1.0000\n O O9 1.0000 0.2041 0.3072 0.0155 1.0000\n O O10 1.0000 0.7959 0.3072 0.9845 1.0000\n O O11 1.0000 0.2041 0.6928 0.9845 1.0000\n O O12 1.0000 0.7959 0.6928 0.0155 1.0000\n O O13 1.0000 0.4809 0.3059 0.2048 1.0000\n O O14 1.0000 0.5191 0.6941 0.2048 1.0000\n O O15 1.0000 0.5191 0.3059 0.7952 1.0000\n O O16 1.0000 0.4809 0.6941 0.7952 1.0000\n O O17 1.0000 0.2030 0.4852 0.3023 1.0000\n O O18 1.0000 0.2030 0.5148 0.6977 1.0000\n O O19 1.0000 0.7970 0.5148 0.3023 1.0000\n O O20 1.0000 0.7970 0.4852 0.6977 1.0000\n O O21 1.0000 0.2811 0.2216 0.4800 1.0000\n O O22 1.0000 0.7189 0.2216 0.5200 1.0000\n O O23 1.0000 0.2811 0.7784 0.5200 1.0000\n O O24 1.0000 0.7189 0.7784 0.4800 1.0000\n Ac Ac1 1.0000 0.8562 0.2844 0.7322 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 3 and 16 that are 1.5400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_SrLaEuSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLaEuSbO6\n_chemical_formula_sum 'Sr2 La2 Eu2 Sb2 O12'\n_cell_volume 310.8485\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 -0.0000 0.2500 1\n Sr Sr1 1 0.0000 0.5000 0.7500 1\n La La2 1 -0.0000 -0.0000 0.0000 1\n La La3 1 0.5000 0.5000 0.5000 1\n Eu Eu4 1 -0.0000 0.5000 0.2500 1\n Eu Eu5 1 0.5000 0.0000 0.7500 1\n Sb Sb6 1 0.0000 0.0000 0.5000 1\n Sb Sb7 1 0.5000 0.5000 0.0000 1\n O O8 1 -0.0000 0.0000 0.2683 1\n O O9 1 0.5000 0.5000 0.2317 1\n O O10 1 0.0000 0.0000 0.7317 1\n O O11 1 0.5000 0.5000 0.7683 1\n O O12 1 0.3437 0.2016 0.9983 1\n O O13 1 0.6563 0.7984 0.9983 1\n O O14 1 0.7984 0.3437 0.0017 1\n O O15 1 0.2016 0.6563 0.0017 1\n O O16 1 0.8437 0.2984 0.4983 1\n O O17 1 0.1563 0.7016 0.4983 1\n O O18 1 0.2984 0.1563 0.5017 1\n O O19 1 0.7016 0.8437 0.5017 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2La2Eu2Sb2O12Cs\n_chemical_formula_sum \"Sr2 La2 Eu2 Sb2 O12 Cs1\"\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sr Sr2 1.0000 0.0000 0.5000 0.7500 1.0000\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n La La2 1.0000 0.5000 0.5000 0.5000 1.0000\n Eu Eu1 1.0000 0.0000 0.5000 0.2500 1.0000\n Eu Eu2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2683 1.0000\n O O2 1.0000 0.5000 0.5000 0.2317 1.0000\n O O3 1.0000 0.0000 0.0000 0.7317 1.0000\n O O4 1.0000 0.5000 0.5000 0.7683 1.0000\n O O5 1.0000 0.3437 0.2016 0.9983 1.0000\n O O6 1.0000 0.6563 0.7984 0.9983 1.0000\n O O7 1.0000 0.7984 0.3437 0.0017 1.0000\n O O8 1.0000 0.2016 0.6563 0.0017 1.0000\n O O9 1.0000 0.8437 0.2984 0.4983 1.0000\n O O10 1.0000 0.1563 0.7016 0.4983 1.0000\n O O11 1.0000 0.2984 0.1563 0.5017 1.0000\n O O12 1.0000 0.7016 0.8437 0.5017 1.0000\n Cs Cs1 1.0000 0.7220 0.3698 0.4989 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 1 and 0 that are 5.4700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCaTbGeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaTbGeO6\n_chemical_formula_sum 'Sr1 Ca1 Tb1 Ge1 O6'\n_cell_volume 137.8087\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Ge Ge3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7691 0.2309 0.2309 1\n O O5 1 0.2309 0.7691 0.7691 1\n O O6 1 0.7691 0.2309 0.7691 1\n O O7 1 0.2309 0.7691 0.2309 1\n O O8 1 0.7691 0.7691 0.2309 1\n O O9 1 0.2309 0.2309 0.7691 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaTbGeO7\n_chemical_formula_sum \"Sr1 Ca1 Tb1 Ge1 O7\"\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ge Ge1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7691 0.2309 0.2309 1.0000\n O O2 1.0000 0.2309 0.7691 0.7691 1.0000\n O O3 1.0000 0.7691 0.2309 0.7691 1.0000\n O O4 1.0000 0.2309 0.7691 0.2309 1.0000\n O O5 1.0000 0.7691 0.7691 0.2309 1.0000\n O O6 1.0000 0.2309 0.2309 0.7691 1.0000\n O O7 1.0000 0.6355 0.6355 0.6355 1.0000\n" + }, + { + "action_prompt": "Insert Tl between atoms at indices 7 and 1 that are 2.9500 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_BaSrCeNiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrCeNiO6\n_chemical_formula_sum 'Ba1 Sr1 Ce1 Ni1 O6'\n_cell_volume 138.4304\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Ce Ce2 1 0.0000 -0.0000 -0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7321 0.2679 0.2679 1\n O O5 1 0.2679 0.7321 0.7321 1\n O O6 1 0.7321 0.2679 0.7321 1\n O O7 1 0.2679 0.7321 0.2679 1\n O O8 1 0.7321 0.7321 0.2679 1\n O O9 1 0.2679 0.2679 0.7321 1\n", + "output": "data_image0\n_chemical_formula_structural BaSrCeNiO6Tl\n_chemical_formula_sum \"Ba1 Sr1 Ce1 Ni1 O6 Tl1\"\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7321 0.2679 0.2679 1.0000\n O O2 1.0000 0.2679 0.7321 0.7321 1.0000\n O O3 1.0000 0.7321 0.2679 0.7321 1.0000\n O O4 1.0000 0.2679 0.7321 0.2679 1.0000\n O O5 1.0000 0.7321 0.7321 0.2679 1.0000\n O O6 1.0000 0.2679 0.2679 0.7321 1.0000\n Tl Tl1 1.0000 0.5576 0.7429 0.5576 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 7 and 8 that are 2.2000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_EuZr2SnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZr2SnO6\n_chemical_formula_sum 'Eu1 Zr2 Sn1 O6'\n_cell_volume 142.3384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5000 0.5000 0.5000 1\n Zr Zr1 1 -0.0000 -0.0000 0.5000 1\n Zr Zr2 1 -0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.5000 -0.0000 0.0000 1\n O O4 1 0.5000 -0.0000 0.5000 1\n O O5 1 0.5000 0.5000 0.0000 1\n O O6 1 -0.0000 0.3167 0.6833 1\n O O7 1 -0.0000 0.6833 0.3167 1\n O O8 1 -0.0000 0.8135 0.8135 1\n O O9 1 0.0000 0.1865 0.1865 1\n", + "output": "data_image0\n_chemical_formula_structural EuZr2SnO6Mn\n_chemical_formula_sum \"Eu1 Zr2 Sn1 O6 Mn1\"\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Zr Zr2 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.0000 0.5000 1.0000\n O O2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O3 1.0000 0.0000 0.3167 0.6833 1.0000\n O O4 1.0000 0.0000 0.6833 0.3167 1.0000\n O O5 1.0000 0.0000 0.8135 0.8135 1.0000\n O O6 1.0000 0.0000 0.1865 0.1865 1.0000\n Mn Mn1 1.0000 0.0000 0.7797 0.6846 1.0000\n" + }, + { + "action_prompt": "Insert F between atoms at indices 8 and 3 that are 2.5900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CaEuZrNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaEuZrNbO6\n_chemical_formula_sum 'Ca1 Eu1 Zr1 Nb1 O6'\n_cell_volume 139.9077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 0.7500 1\n Eu Eu1 1 0.2500 0.2500 0.2500 1\n Zr Zr2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7540 0.2460 0.2460 1\n O O5 1 0.2460 0.7540 0.7540 1\n O O6 1 0.7540 0.2460 0.7540 1\n O O7 1 0.2460 0.7540 0.2460 1\n O O8 1 0.7540 0.7540 0.2460 1\n O O9 1 0.2460 0.2460 0.7540 1\n", + "output": "data_image0\n_chemical_formula_structural CaEuZrNbO6F\n_chemical_formula_sum \"Ca1 Eu1 Zr1 Nb1 O6 F1\"\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7540 0.2460 0.2460 1.0000\n O O2 1.0000 0.2460 0.7540 0.7540 1.0000\n O O3 1.0000 0.7540 0.2460 0.7540 1.0000\n O O4 1.0000 0.2460 0.7540 0.2460 1.0000\n O O5 1.0000 0.7540 0.7540 0.2460 1.0000\n O O6 1.0000 0.2460 0.2460 0.7540 1.0000\n F F1 1.0000 0.5249 0.5249 0.1712 1.0000\n" + }, + { + "action_prompt": "Insert Cm between atoms at indices 32 and 10 that are 4.6900 Å from 32 in the cif file.", + "input": "# generated using pymatgen\ndata_KEuDyBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuDyBiO6\n_chemical_formula_sum 'K4 Eu4 Dy4 Bi4 O24'\n_cell_volume 647.0221\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 -0.0000 0.5000 0.5000 1\n K K1 1 0.5000 -0.0000 0.5000 1\n K K2 1 0.5000 -0.0000 -0.0000 1\n K K3 1 -0.0000 0.5000 -0.0000 1\n Eu Eu4 1 0.5000 0.5000 -0.0000 1\n Eu Eu5 1 -0.0000 -0.0000 0.5000 1\n Eu Eu6 1 -0.0000 -0.0000 -0.0000 1\n Eu Eu7 1 0.5000 0.5000 0.5000 1\n Dy Dy8 1 0.2500 0.2500 0.2500 1\n Dy Dy9 1 0.7500 0.7500 0.2500 1\n Dy Dy10 1 0.7500 0.2500 0.7500 1\n Dy Dy11 1 0.2500 0.7500 0.7500 1\n Bi Bi12 1 0.7500 0.7500 0.7500 1\n Bi Bi13 1 0.2500 0.2500 0.7500 1\n Bi Bi14 1 0.2500 0.7500 0.2500 1\n Bi Bi15 1 0.7500 0.2500 0.2500 1\n O O16 1 0.9932 0.2002 0.2909 1\n O O17 1 0.0068 0.7998 0.2909 1\n O O18 1 0.0068 0.2002 0.7091 1\n O O19 1 0.9932 0.7998 0.7091 1\n O O20 1 0.2874 0.9922 0.2030 1\n O O21 1 0.2874 0.0078 0.7970 1\n O O22 1 0.7126 0.0078 0.2030 1\n O O23 1 0.7126 0.9922 0.7970 1\n O O24 1 0.2035 0.2890 0.9924 1\n O O25 1 0.7965 0.2890 0.0076 1\n O O26 1 0.2035 0.7110 0.0076 1\n O O27 1 0.7965 0.7110 0.9924 1\n O O28 1 0.5068 0.2998 0.2091 1\n O O29 1 0.4932 0.7002 0.2091 1\n O O30 1 0.4932 0.2998 0.7909 1\n O O31 1 0.5068 0.7002 0.7909 1\n O O32 1 0.2126 0.5078 0.2970 1\n O O33 1 0.2126 0.4922 0.7030 1\n O O34 1 0.7874 0.4922 0.2970 1\n O O35 1 0.7874 0.5078 0.7030 1\n O O36 1 0.2965 0.2110 0.5076 1\n O O37 1 0.7035 0.2110 0.4924 1\n O O38 1 0.2965 0.7890 0.4924 1\n O O39 1 0.7035 0.7890 0.5076 1\n", + "output": "data_image0\n_chemical_formula_structural K4Eu4Dy4Bi4O24Cm\n_chemical_formula_sum \"K4 Eu4 Dy4 Bi4 O24 Cm1\"\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.5000 0.5000 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n K K3 1.0000 0.5000 0.0000 0.0000 1.0000\n K K4 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu2 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu3 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.5000 0.5000 1.0000\n Dy Dy1 1.0000 0.2500 0.2500 0.2500 1.0000\n Dy Dy2 1.0000 0.7500 0.7500 0.2500 1.0000\n Dy Dy3 1.0000 0.7500 0.2500 0.7500 1.0000\n Dy Dy4 1.0000 0.2500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi2 1.0000 0.2500 0.2500 0.7500 1.0000\n Bi Bi3 1.0000 0.2500 0.7500 0.2500 1.0000\n Bi Bi4 1.0000 0.7500 0.2500 0.2500 1.0000\n O O1 1.0000 0.9932 0.2002 0.2909 1.0000\n O O2 1.0000 0.0068 0.7998 0.2909 1.0000\n O O3 1.0000 0.0068 0.2002 0.7091 1.0000\n O O4 1.0000 0.9932 0.7998 0.7091 1.0000\n O O5 1.0000 0.2874 0.9922 0.2030 1.0000\n O O6 1.0000 0.2874 0.0078 0.7970 1.0000\n O O7 1.0000 0.7126 0.0078 0.2030 1.0000\n O O8 1.0000 0.7126 0.9922 0.7970 1.0000\n O O9 1.0000 0.2035 0.2890 0.9924 1.0000\n O O10 1.0000 0.7965 0.2890 0.0076 1.0000\n O O11 1.0000 0.2035 0.7110 0.0076 1.0000\n O O12 1.0000 0.7965 0.7110 0.9924 1.0000\n O O13 1.0000 0.5068 0.2998 0.2091 1.0000\n O O14 1.0000 0.4932 0.7002 0.2091 1.0000\n O O15 1.0000 0.4932 0.2998 0.7909 1.0000\n O O16 1.0000 0.5068 0.7002 0.7909 1.0000\n O O17 1.0000 0.2126 0.5078 0.2970 1.0000\n O O18 1.0000 0.2126 0.4922 0.7030 1.0000\n O O19 1.0000 0.7874 0.4922 0.2970 1.0000\n O O20 1.0000 0.7874 0.5078 0.7030 1.0000\n O O21 1.0000 0.2965 0.2110 0.5076 1.0000\n O O22 1.0000 0.7035 0.2110 0.4924 1.0000\n O O23 1.0000 0.2965 0.7890 0.4924 1.0000\n O O24 1.0000 0.7035 0.7890 0.5076 1.0000\n Cm Cm1 1.0000 0.6015 0.3213 0.6248 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 2 and 8 that are 0.4800 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCaYNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaYNbO6\n_chemical_formula_sum 'Sr1 Ca1 Y1 Nb1 O6'\n_cell_volume 148.5634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7621 0.2379 0.2379 1\n O O5 1 0.2379 0.7621 0.7621 1\n O O6 1 0.7621 0.2379 0.7621 1\n O O7 1 0.2379 0.7621 0.2379 1\n O O8 1 0.7621 0.7621 0.2379 1\n O O9 1 0.2379 0.2379 0.7621 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaYNbO6Si\n_chemical_formula_sum \"Sr1 Ca1 Y1 Nb1 O6 Si1\"\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7621 0.2379 0.2379 1.0000\n O O2 1.0000 0.2379 0.7621 0.7621 1.0000\n O O3 1.0000 0.7621 0.2379 0.7621 1.0000\n O O4 1.0000 0.2379 0.7621 0.2379 1.0000\n O O5 1.0000 0.7621 0.7621 0.2379 1.0000\n O O6 1.0000 0.2379 0.2379 0.7621 1.0000\n Si Si1 1.0000 0.5576 0.5576 0.4424 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 1 and 0 that are 3.7700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_KIn(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn(GeO3)4\n_chemical_formula_sum 'K1 In1 Ge4 O12'\n_cell_volume 211.4323\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9844 0.0156 0.0000 1\n In In1 1 0.5185 0.4815 0.5000 1\n Ge Ge2 1 0.4944 0.9905 0.2452 1\n Ge Ge3 1 0.4944 0.9905 0.7548 1\n Ge Ge4 1 0.0095 0.5056 0.7548 1\n Ge Ge5 1 0.0095 0.5056 0.2452 1\n O O6 1 0.2211 0.2203 0.2652 1\n O O7 1 0.7797 0.7789 0.2652 1\n O O8 1 0.7797 0.7789 0.7348 1\n O O9 1 0.2211 0.2203 0.7348 1\n O O10 1 0.2960 0.7040 0.3058 1\n O O11 1 0.7108 0.2892 0.2371 1\n O O12 1 0.7108 0.2892 0.7629 1\n O O13 1 0.2960 0.7040 0.6942 1\n O O14 1 0.4746 0.9579 -0.0000 1\n O O15 1 0.5212 0.0682 0.5000 1\n O O16 1 0.0421 0.5254 0.0000 1\n O O17 1 0.9318 0.4788 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KInGe4O12V\n_chemical_formula_sum \"K1 In1 Ge4 O12 V1\"\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9844 0.0156 0.0000 1.0000\n In In1 1.0000 0.5185 0.4815 0.5000 1.0000\n Ge Ge1 1.0000 0.4944 0.9905 0.2452 1.0000\n Ge Ge2 1.0000 0.4944 0.9905 0.7548 1.0000\n Ge Ge3 1.0000 0.0095 0.5056 0.7548 1.0000\n Ge Ge4 1.0000 0.0095 0.5056 0.2452 1.0000\n O O1 1.0000 0.2211 0.2203 0.2652 1.0000\n O O2 1.0000 0.7797 0.7789 0.2652 1.0000\n O O3 1.0000 0.7797 0.7789 0.7348 1.0000\n O O4 1.0000 0.2211 0.2203 0.7348 1.0000\n O O5 1.0000 0.2960 0.7040 0.3058 1.0000\n O O6 1.0000 0.7108 0.2892 0.2371 1.0000\n O O7 1.0000 0.7108 0.2892 0.7629 1.0000\n O O8 1.0000 0.2960 0.7040 0.6942 1.0000\n O O9 1.0000 0.4746 0.9579 0.0000 1.0000\n O O10 1.0000 0.5212 0.0682 0.5000 1.0000\n O O11 1.0000 0.0421 0.5254 0.0000 1.0000\n O O12 1.0000 0.9318 0.4788 0.5000 1.0000\n V V1 1.0000 0.8620 0.1380 0.1313 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 3 and 4 that are 5.5800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu2YNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2YNbO6\n_chemical_formula_sum 'Eu2 Y1 Nb1 O6'\n_cell_volume 149.8422\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Eu Eu1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7619 0.2381 0.2381 1\n O O5 1 0.2381 0.7619 0.7619 1\n O O6 1 0.7619 0.2381 0.7619 1\n O O7 1 0.2381 0.7619 0.2381 1\n O O8 1 0.7619 0.7619 0.2381 1\n O O9 1 0.2381 0.2381 0.7619 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2YNbO6Cl\n_chemical_formula_sum \"Eu2 Y1 Nb1 O6 Cl1\"\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Eu Eu2 1.0000 0.7500 0.7500 0.7500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7619 0.2381 0.2381 1.0000\n O O2 1.0000 0.2381 0.7619 0.7619 1.0000\n O O3 1.0000 0.7619 0.2381 0.7619 1.0000\n O O4 1.0000 0.2381 0.7619 0.2381 1.0000\n O O5 1.0000 0.7619 0.7619 0.2381 1.0000\n O O6 1.0000 0.2381 0.2381 0.7619 1.0000\n Cl Cl1 1.0000 0.6760 0.2113 0.2113 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 4 and 9 that are 2.4100 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_KPrMnNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrMnNbO6\n_chemical_formula_sum 'K1 Pr1 Mn1 Nb1 O6'\n_cell_volume 128.6241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Pr Pr1 1 0.2500 0.2500 0.2500 1\n Mn Mn2 1 0.0000 -0.0000 -0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7491 0.2509 0.2509 1\n O O5 1 0.2509 0.7491 0.7491 1\n O O6 1 0.7491 0.2509 0.7491 1\n O O7 1 0.2509 0.7491 0.2509 1\n O O8 1 0.7491 0.7491 0.2509 1\n O O9 1 0.2509 0.2509 0.7491 1\n", + "output": "data_image0\n_chemical_formula_structural KPrMnNbO6Ag\n_chemical_formula_sum \"K1 Pr1 Mn1 Nb1 O6 Ag1\"\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n Pr Pr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7491 0.2509 0.2509 1.0000\n O O2 1.0000 0.2509 0.7491 0.7491 1.0000\n O O3 1.0000 0.7491 0.2509 0.7491 1.0000\n O O4 1.0000 0.2509 0.7491 0.2509 1.0000\n O O5 1.0000 0.7491 0.7491 0.2509 1.0000\n O O6 1.0000 0.2509 0.2509 0.7491 1.0000\n Ag Ag1 1.0000 0.3235 0.2509 0.6765 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 37 and 19 that are 2.8100 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2CeHfO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CeHfO6\n_chemical_formula_sum 'Sr8 Ce4 Hf4 O24'\n_cell_volume 610.5647\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 -0.0000 0.0000 -0.0000 1\n Sr Sr2 1 -0.0000 0.0000 0.5000 1\n Sr Sr3 1 -0.0000 0.5000 -0.0000 1\n Sr Sr4 1 0.5000 0.0000 -0.0000 1\n Sr Sr5 1 0.5000 0.5000 -0.0000 1\n Sr Sr6 1 0.5000 0.0000 0.5000 1\n Sr Sr7 1 -0.0000 0.5000 0.5000 1\n Ce Ce8 1 0.7500 0.7500 0.7500 1\n Ce Ce9 1 0.7500 0.2500 0.2500 1\n Ce Ce10 1 0.2500 0.7500 0.2500 1\n Ce Ce11 1 0.2500 0.2500 0.7500 1\n Hf Hf12 1 0.2500 0.2500 0.2500 1\n Hf Hf13 1 0.2500 0.7500 0.7500 1\n Hf Hf14 1 0.7500 0.2500 0.7500 1\n Hf Hf15 1 0.7500 0.7500 0.2500 1\n O O16 1 0.2144 0.2931 0.4911 1\n O O17 1 0.2144 0.7069 0.5089 1\n O O18 1 0.7856 0.2931 0.5089 1\n O O19 1 0.7856 0.7069 0.4911 1\n O O20 1 0.2931 0.4911 0.2144 1\n O O21 1 0.7069 0.5089 0.2144 1\n O O22 1 0.2931 0.5089 0.7856 1\n O O23 1 0.7069 0.4911 0.7856 1\n O O24 1 0.4911 0.2144 0.2931 1\n O O25 1 0.5089 0.2144 0.7069 1\n O O26 1 0.5089 0.7856 0.2931 1\n O O27 1 0.4911 0.7856 0.7069 1\n O O28 1 0.2856 0.2069 0.0089 1\n O O29 1 0.2856 0.7931 0.9911 1\n O O30 1 0.7144 0.2069 0.9911 1\n O O31 1 0.7144 0.7931 0.0089 1\n O O32 1 0.2069 0.0089 0.2856 1\n O O33 1 0.7931 0.9911 0.2856 1\n O O34 1 0.2069 0.9911 0.7144 1\n O O35 1 0.7931 0.0089 0.7144 1\n O O36 1 0.0089 0.2856 0.2069 1\n O O37 1 0.9911 0.2856 0.7931 1\n O O38 1 0.9911 0.7144 0.2069 1\n O O39 1 0.0089 0.7144 0.7931 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Ce4Hf4O24Og\n_chemical_formula_sum \"Sr8 Ce4 Hf4 O24 Og1\"\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Sr Sr3 1.0000 0.0000 0.0000 0.5000 1.0000\n Sr Sr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Sr Sr5 1.0000 0.5000 0.0000 0.0000 1.0000\n Sr Sr6 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr7 1.0000 0.5000 0.0000 0.5000 1.0000\n Sr Sr8 1.0000 0.0000 0.5000 0.5000 1.0000\n Ce Ce1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ce Ce2 1.0000 0.7500 0.2500 0.2500 1.0000\n Ce Ce3 1.0000 0.2500 0.7500 0.2500 1.0000\n Ce Ce4 1.0000 0.2500 0.2500 0.7500 1.0000\n Hf Hf1 1.0000 0.2500 0.2500 0.2500 1.0000\n Hf Hf2 1.0000 0.2500 0.7500 0.7500 1.0000\n Hf Hf3 1.0000 0.7500 0.2500 0.7500 1.0000\n Hf Hf4 1.0000 0.7500 0.7500 0.2500 1.0000\n O O1 1.0000 0.2144 0.2931 0.4911 1.0000\n O O2 1.0000 0.2144 0.7069 0.5089 1.0000\n O O3 1.0000 0.7856 0.2931 0.5089 1.0000\n O O4 1.0000 0.7856 0.7069 0.4911 1.0000\n O O5 1.0000 0.2931 0.4911 0.2144 1.0000\n O O6 1.0000 0.7069 0.5089 0.2144 1.0000\n O O7 1.0000 0.2931 0.5089 0.7856 1.0000\n O O8 1.0000 0.7069 0.4911 0.7856 1.0000\n O O9 1.0000 0.4911 0.2144 0.2931 1.0000\n O O10 1.0000 0.5089 0.2144 0.7069 1.0000\n O O11 1.0000 0.5089 0.7856 0.2931 1.0000\n O O12 1.0000 0.4911 0.7856 0.7069 1.0000\n O O13 1.0000 0.2856 0.2069 0.0089 1.0000\n O O14 1.0000 0.2856 0.7931 0.9911 1.0000\n O O15 1.0000 0.7144 0.2069 0.9911 1.0000\n O O16 1.0000 0.7144 0.7931 0.0089 1.0000\n O O17 1.0000 0.2069 0.0089 0.2856 1.0000\n O O18 1.0000 0.7931 0.9911 0.2856 1.0000\n O O19 1.0000 0.2069 0.9911 0.7144 1.0000\n O O20 1.0000 0.7931 0.0089 0.7144 1.0000\n O O21 1.0000 0.0089 0.2856 0.2069 1.0000\n O O22 1.0000 0.9911 0.2856 0.7931 1.0000\n O O23 1.0000 0.9911 0.7144 0.2069 1.0000\n O O24 1.0000 0.0089 0.7144 0.7931 1.0000\n Og Og1 1.0000 0.8690 0.5360 0.6136 1.0000\n" + }, + { + "action_prompt": "Insert Tc between atoms at indices 3 and 8 that are 5.4300 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_NaCaYWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaYWO6\n_chemical_formula_sum 'Na1 Ca1 Y1 W1 O6'\n_cell_volume 143.2855\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 -0.0000 -0.0000 1\n O O4 1 0.7663 0.2337 0.2337 1\n O O5 1 0.2337 0.7663 0.7663 1\n O O6 1 0.7663 0.2337 0.7663 1\n O O7 1 0.2337 0.7663 0.2337 1\n O O8 1 0.7663 0.7663 0.2337 1\n O O9 1 0.2337 0.2337 0.7663 1\n", + "output": "data_image0\n_chemical_formula_structural NaCaYWO6Tc\n_chemical_formula_sum \"Na1 Ca1 Y1 W1 O6 Tc1\"\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7663 0.2337 0.2337 1.0000\n O O2 1.0000 0.2337 0.7663 0.7663 1.0000\n O O3 1.0000 0.7663 0.2337 0.7663 1.0000\n O O4 1.0000 0.2337 0.7663 0.2337 1.0000\n O O5 1.0000 0.7663 0.7663 0.2337 1.0000\n O O6 1.0000 0.2337 0.2337 0.7663 1.0000\n Tc Tc1 1.0000 0.4803 0.4803 0.1465 1.0000\n" + }, + { + "action_prompt": "Insert Os between atoms at indices 9 and 3 that are 4.5300 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2SmSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmSbO6\n_chemical_formula_sum 'Sr2 Sm1 Sb1 O6'\n_cell_volume 153.6746\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7654 0.2346 0.2346 1\n O O5 1 0.2346 0.7654 0.7654 1\n O O6 1 0.7654 0.2346 0.7654 1\n O O7 1 0.2346 0.7654 0.2346 1\n O O8 1 0.7654 0.7654 0.2346 1\n O O9 1 0.2346 0.2346 0.7654 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2SmSbO6Os\n_chemical_formula_sum \"Sr2 Sm1 Sb1 O6 Os1\"\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7654 0.2346 0.2346 1.0000\n O O2 1.0000 0.2346 0.7654 0.7654 1.0000\n O O3 1.0000 0.7654 0.2346 0.7654 1.0000\n O O4 1.0000 0.2346 0.7654 0.2346 1.0000\n O O5 1.0000 0.7654 0.7654 0.2346 1.0000\n O O6 1.0000 0.2346 0.2346 0.7654 1.0000\n Os Os1 1.0000 0.0668 0.0668 0.2180 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 8 and 0 that are 3.0800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2PrSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrSeO6\n_chemical_formula_sum 'Ba2 Pr1 Se1 O6'\n_cell_volume 158.6397\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Pr Pr2 1 0.0000 0.0000 0.0000 1\n Se Se3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7289 0.2711 0.2711 1\n O O5 1 0.2711 0.7289 0.7289 1\n O O6 1 0.7289 0.2711 0.7289 1\n O O7 1 0.2711 0.7289 0.2711 1\n O O8 1 0.7289 0.7289 0.2711 1\n O O9 1 0.2711 0.2711 0.7289 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2PrSeO6Kr\n_chemical_formula_sum \"Ba2 Pr1 Se1 O6 Kr1\"\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7289 0.2711 0.2711 1.0000\n O O2 1.0000 0.2711 0.7289 0.7289 1.0000\n O O3 1.0000 0.7289 0.2711 0.7289 1.0000\n O O4 1.0000 0.2711 0.7289 0.2711 1.0000\n O O5 1.0000 0.7289 0.7289 0.2711 1.0000\n O O6 1.0000 0.2711 0.2711 0.7289 1.0000\n Kr Kr1 1.0000 0.4407 0.4407 0.2584 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 5 and 2 that are 5.5800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_BaSrPrZrO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrPrZrO6\n_chemical_formula_sum 'Ba1 Sr1 Pr1 Zr1 O6'\n_cell_volume 172.0470\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Pr Pr2 1 0.0000 0.0000 -0.0000 1\n Zr Zr3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7376 0.2624 0.2624 1\n O O5 1 0.2624 0.7376 0.7376 1\n O O6 1 0.7376 0.2624 0.7376 1\n O O7 1 0.2624 0.7376 0.2624 1\n O O8 1 0.7376 0.7376 0.2624 1\n O O9 1 0.2624 0.2624 0.7376 1\n", + "output": "data_image0\n_chemical_formula_structural BaSrPrZrO6Na\n_chemical_formula_sum \"Ba1 Sr1 Pr1 Zr1 O6 Na1\"\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7376 0.2624 0.2624 1.0000\n O O2 1.0000 0.2624 0.7376 0.7376 1.0000\n O O3 1.0000 0.7376 0.2624 0.7376 1.0000\n O O4 1.0000 0.2624 0.7376 0.2624 1.0000\n O O5 1.0000 0.7376 0.7376 0.2624 1.0000\n O O6 1.0000 0.2624 0.2624 0.7376 1.0000\n Na Na1 1.0000 0.1000 0.2812 0.2812 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 3 and 2 that are 4.0000 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2SmVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmVO6\n_chemical_formula_sum 'Sr2 Sm1 V1 O6'\n_cell_volume 144.0952\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n V V3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7283 0.2717 0.2717 1\n O O5 1 0.2717 0.7283 0.7283 1\n O O6 1 0.7283 0.2717 0.7283 1\n O O7 1 0.2717 0.7283 0.2717 1\n O O8 1 0.7283 0.7283 0.2717 1\n O O9 1 0.2717 0.2717 0.7283 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2SmVO6Mn\n_chemical_formula_sum \"Sr2 Sm1 V1 O6 Mn1\"\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7283 0.2717 0.2717 1.0000\n O O2 1.0000 0.2717 0.7283 0.7283 1.0000\n O O3 1.0000 0.7283 0.2717 0.7283 1.0000\n O O4 1.0000 0.2717 0.7283 0.2717 1.0000\n O O5 1.0000 0.7283 0.7283 0.2717 1.0000\n O O6 1.0000 0.2717 0.2717 0.7283 1.0000\n Mn Mn1 1.0000 0.2228 0.2228 0.2228 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 17 and 5 that are 0.6700 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_KEu(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEu(GeO3)4\n_chemical_formula_sum 'K1 Eu1 Ge4 O12'\n_cell_volume 226.0968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9950 0.9950 0.5000 1\n Eu Eu1 1 0.5156 0.5156 -0.0000 1\n Ge Ge2 1 0.4944 0.0101 0.7434 1\n Ge Ge3 1 0.4944 0.0101 0.2566 1\n Ge Ge4 1 0.0101 0.4944 0.2566 1\n Ge Ge5 1 0.0101 0.4944 0.7434 1\n O O6 1 0.7464 0.2518 0.7792 1\n O O7 1 0.2518 0.7464 0.7792 1\n O O8 1 0.2518 0.7464 0.2208 1\n O O9 1 0.7464 0.2518 0.2208 1\n O O10 1 0.7141 0.7141 0.7613 1\n O O11 1 0.2706 0.2706 0.7778 1\n O O12 1 0.2706 0.2706 0.2222 1\n O O13 1 0.7141 0.7141 0.2387 1\n O O14 1 0.5154 0.9828 -0.0000 1\n O O15 1 0.4914 0.0240 0.5000 1\n O O16 1 0.9828 0.5154 -0.0000 1\n O O17 1 0.0240 0.4914 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KEuGe4O12Ba\n_chemical_formula_sum \"K1 Eu1 Ge4 O12 Ba1\"\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9950 0.9950 0.5000 1.0000\n Eu Eu1 1.0000 0.5156 0.5156 0.0000 1.0000\n Ge Ge1 1.0000 0.4944 0.0101 0.7434 1.0000\n Ge Ge2 1.0000 0.4944 0.0101 0.2566 1.0000\n Ge Ge3 1.0000 0.0101 0.4944 0.2566 1.0000\n Ge Ge4 1.0000 0.0101 0.4944 0.7434 1.0000\n O O1 1.0000 0.7464 0.2518 0.7792 1.0000\n O O2 1.0000 0.2518 0.7464 0.7792 1.0000\n O O3 1.0000 0.2518 0.7464 0.2208 1.0000\n O O4 1.0000 0.7464 0.2518 0.2208 1.0000\n O O5 1.0000 0.7141 0.7141 0.7613 1.0000\n O O6 1.0000 0.2706 0.2706 0.7778 1.0000\n O O7 1.0000 0.2706 0.2706 0.2222 1.0000\n O O8 1.0000 0.7141 0.7141 0.2387 1.0000\n O O9 1.0000 0.5154 0.9828 0.0000 1.0000\n O O10 1.0000 0.4914 0.0240 0.5000 1.0000\n O O11 1.0000 0.9828 0.5154 0.0000 1.0000\n O O12 1.0000 0.0240 0.4914 0.5000 1.0000\n Ba Ba1 1.0000 0.0190 0.4925 0.5871 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 3 and 5 that are 0.9400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_KSm(NiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSm(NiO3)4\n_chemical_formula_sum 'K1 Sm1 Ni4 O12'\n_cell_volume 224.1991\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0096 0.0096 -0.0000 1\n Sm Sm1 1 0.4875 0.4875 0.5000 1\n Ni Ni2 1 0.5018 0.9969 0.7533 1\n Ni Ni3 1 0.5018 0.9969 0.2467 1\n Ni Ni4 1 0.9969 0.5018 0.2467 1\n Ni Ni5 1 0.9969 0.5018 0.7533 1\n O O6 1 0.7381 0.2608 0.7284 1\n O O7 1 0.2608 0.7381 0.7284 1\n O O8 1 0.2608 0.7381 0.2716 1\n O O9 1 0.7381 0.2608 0.2716 1\n O O10 1 0.7242 0.7242 0.7153 1\n O O11 1 0.2726 0.2726 0.7454 1\n O O12 1 0.2726 0.2726 0.2546 1\n O O13 1 0.7242 0.7242 0.2847 1\n O O14 1 0.5175 0.9862 -0.0000 1\n O O15 1 0.4856 0.0270 0.5000 1\n O O16 1 0.9862 0.5175 -0.0000 1\n O O17 1 0.0270 0.4856 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KSmNi4O13\n_chemical_formula_sum \"K1 Sm1 Ni4 O13\"\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0096 0.0096 0.0000 1.0000\n Sm Sm1 1.0000 0.4875 0.4875 0.5000 1.0000\n Ni Ni1 1.0000 0.5018 0.9969 0.7533 1.0000\n Ni Ni2 1.0000 0.5018 0.9969 0.2467 1.0000\n Ni Ni3 1.0000 0.9969 0.5018 0.2467 1.0000\n Ni Ni4 1.0000 0.9969 0.5018 0.7533 1.0000\n O O1 1.0000 0.7381 0.2608 0.7284 1.0000\n O O2 1.0000 0.2608 0.7381 0.7284 1.0000\n O O3 1.0000 0.2608 0.7381 0.2716 1.0000\n O O4 1.0000 0.7381 0.2608 0.2716 1.0000\n O O5 1.0000 0.7242 0.7242 0.7153 1.0000\n O O6 1.0000 0.2726 0.2726 0.7454 1.0000\n O O7 1.0000 0.2726 0.2726 0.2546 1.0000\n O O8 1.0000 0.7242 0.7242 0.2847 1.0000\n O O9 1.0000 0.5175 0.9862 0.0000 1.0000\n O O10 1.0000 0.4856 0.0270 0.5000 1.0000\n O O11 1.0000 0.9862 0.5175 0.0000 1.0000\n O O12 1.0000 0.0270 0.4856 0.5000 1.0000\n O O13 1.0000 0.5881 0.9106 0.3351 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 9 and 3 that are 3.3500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_KGd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(FeO3)2\n_chemical_formula_sum 'K2 Gd2 Fe4 O12'\n_cell_volume 258.0482\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5059 0.7299 0.5000 1\n K K1 1 0.0059 0.2701 -0.0000 1\n Gd Gd2 1 0.4933 0.7781 -0.0000 1\n Gd Gd3 1 0.9933 0.2219 0.5000 1\n Fe Fe4 1 0.9986 0.7556 0.2519 1\n Fe Fe5 1 0.4986 0.2444 0.2481 1\n Fe Fe6 1 0.9986 0.7556 0.7481 1\n Fe Fe7 1 0.4986 0.2444 0.7519 1\n O O8 1 0.4053 0.2544 0.5000 1\n O O9 1 0.9053 0.7456 0.0000 1\n O O10 1 0.5338 0.2232 -0.0000 1\n O O11 1 0.0338 0.7768 0.5000 1\n O O12 1 0.2354 0.0208 0.2296 1\n O O13 1 0.7354 0.9792 0.2704 1\n O O14 1 0.7968 0.4508 0.7034 1\n O O15 1 0.2968 0.5492 0.7966 1\n O O16 1 0.7968 0.4508 0.2966 1\n O O17 1 0.2968 0.5492 0.2034 1\n O O18 1 0.2354 0.0208 0.7704 1\n O O19 1 0.7354 0.9792 0.7296 1\n", + "output": "data_image0\n_chemical_formula_structural K2Gd2Fe4O12Ti\n_chemical_formula_sum \"K2 Gd2 Fe4 O12 Ti1\"\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5059 0.7299 0.5000 1.0000\n K K2 1.0000 0.0059 0.2701 0.0000 1.0000\n Gd Gd1 1.0000 0.4933 0.7781 0.0000 1.0000\n Gd Gd2 1.0000 0.9933 0.2219 0.5000 1.0000\n Fe Fe1 1.0000 0.9986 0.7556 0.2519 1.0000\n Fe Fe2 1.0000 0.4986 0.2444 0.2481 1.0000\n Fe Fe3 1.0000 0.9986 0.7556 0.7481 1.0000\n Fe Fe4 1.0000 0.4986 0.2444 0.7519 1.0000\n O O1 1.0000 0.4053 0.2544 0.5000 1.0000\n O O2 1.0000 0.9053 0.7456 0.0000 1.0000\n O O3 1.0000 0.5338 0.2232 0.0000 1.0000\n O O4 1.0000 0.0338 0.7768 0.5000 1.0000\n O O5 1.0000 0.2354 0.0208 0.2296 1.0000\n O O6 1.0000 0.7354 0.9792 0.2704 1.0000\n O O7 1.0000 0.7968 0.4508 0.7034 1.0000\n O O8 1.0000 0.2968 0.5492 0.7966 1.0000\n O O9 1.0000 0.7968 0.4508 0.2966 1.0000\n O O10 1.0000 0.2968 0.5492 0.2034 1.0000\n O O11 1.0000 0.2354 0.0208 0.7704 1.0000\n O O12 1.0000 0.7354 0.9792 0.7296 1.0000\n Ti Ti1 1.0000 0.9637 0.3978 0.3321 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 1 and 2 that are 2.2000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_BaNaSrMnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaSrMnO6\n_chemical_formula_sum 'Ba1 Na1 Sr1 Mn1 O6'\n_cell_volume 140.4954\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Na Na1 1 0.5000 0.5000 0.5000 1\n Sr Sr2 1 0.2500 0.2500 0.2500 1\n Mn Mn3 1 0.0000 0.0000 -0.0000 1\n O O4 1 0.7711 0.2289 0.2289 1\n O O5 1 0.2289 0.7711 0.7711 1\n O O6 1 0.7711 0.2289 0.7711 1\n O O7 1 0.2289 0.7711 0.2289 1\n O O8 1 0.7711 0.7711 0.2289 1\n O O9 1 0.2289 0.2289 0.7711 1\n", + "output": "data_image0\n_chemical_formula_structural BaNaSrMnO6Tb\n_chemical_formula_sum \"Ba1 Na1 Sr1 Mn1 O6 Tb1\"\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7711 0.2289 0.2289 1.0000\n O O2 1.0000 0.2289 0.7711 0.7711 1.0000\n O O3 1.0000 0.7711 0.2289 0.7711 1.0000\n O O4 1.0000 0.2289 0.7711 0.2289 1.0000\n O O5 1.0000 0.7711 0.7711 0.2289 1.0000\n O O6 1.0000 0.2289 0.2289 0.7711 1.0000\n Tb Tb1 1.0000 0.3463 0.3463 0.3463 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 7 and 3 that are 3.4600 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_NaSrTbSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSrTbSeO6\n_chemical_formula_sum 'Na1 Sr1 Tb1 Se1 O6'\n_cell_volume 131.4228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Se Se3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7743 0.2257 0.2257 1\n O O5 1 0.2257 0.7743 0.7743 1\n O O6 1 0.7743 0.2257 0.7743 1\n O O7 1 0.2257 0.7743 0.2257 1\n O O8 1 0.7743 0.7743 0.2257 1\n O O9 1 0.2257 0.2257 0.7743 1\n", + "output": "data_image0\n_chemical_formula_structural NaSrTbSeO6Ge\n_chemical_formula_sum \"Na1 Sr1 Tb1 Se1 O6 Ge1\"\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Se Se1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7743 0.2257 0.2257 1.0000\n O O2 1.0000 0.2257 0.7743 0.7743 1.0000\n O O3 1.0000 0.7743 0.2257 0.7743 1.0000\n O O4 1.0000 0.2257 0.7743 0.2257 1.0000\n O O5 1.0000 0.7743 0.7743 0.2257 1.0000\n O O6 1.0000 0.2257 0.2257 0.7743 1.0000\n Ge Ge1 1.0000 0.0953 0.3268 0.0953 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 0 and 9 that are 0.5300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCePrCoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCePrCoO6\n_chemical_formula_sum 'Sr1 Ce1 Pr1 Co1 O6'\n_cell_volume 134.4504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Pr Pr2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7325 0.2675 0.2675 1\n O O5 1 0.2675 0.7325 0.7325 1\n O O6 1 0.7325 0.2675 0.7325 1\n O O7 1 0.2675 0.7325 0.2675 1\n O O8 1 0.7325 0.7325 0.2675 1\n O O9 1 0.2675 0.2675 0.7325 1\n", + "output": "data_image0\n_chemical_formula_structural SrCePrCoO6Cd\n_chemical_formula_sum \"Sr1 Ce1 Pr1 Co1 O6 Cd1\"\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7325 0.2675 0.2675 1.0000\n O O2 1.0000 0.2675 0.7325 0.7325 1.0000\n O O3 1.0000 0.7325 0.2675 0.7325 1.0000\n O O4 1.0000 0.2675 0.7325 0.2675 1.0000\n O O5 1.0000 0.7325 0.7325 0.2675 1.0000\n O O6 1.0000 0.2675 0.2675 0.7325 1.0000\n Cd Cd1 1.0000 0.2532 0.2532 0.3394 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 8 and 4 that are 1.4400 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_EuHfCrSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHfCrSnO6\n_chemical_formula_sum 'Eu1 Hf1 Cr1 Sn1 O6'\n_cell_volume 130.2207\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Hf Hf1 1 0.5000 0.5000 0.5000 1\n Cr Cr2 1 -0.0000 -0.0000 -0.0000 1\n Sn Sn3 1 0.7500 0.7500 0.7500 1\n O O4 1 0.7560 0.2440 0.2440 1\n O O5 1 0.2440 0.7560 0.7560 1\n O O6 1 0.7560 0.2440 0.7560 1\n O O7 1 0.2440 0.7560 0.2440 1\n O O8 1 0.7560 0.7560 0.2440 1\n O O9 1 0.2440 0.2440 0.7560 1\n", + "output": "data_image0\n_chemical_formula_structural EuHfCrSnO6Am\n_chemical_formula_sum \"Eu1 Hf1 Cr1 Sn1 O6 Am1\"\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Hf Hf1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sn Sn1 1.0000 0.7500 0.7500 0.7500 1.0000\n O O1 1.0000 0.7560 0.2440 0.2440 1.0000\n O O2 1.0000 0.2440 0.7560 0.7560 1.0000\n O O3 1.0000 0.7560 0.2440 0.7560 1.0000\n O O4 1.0000 0.2440 0.7560 0.2440 1.0000\n O O5 1.0000 0.7560 0.7560 0.2440 1.0000\n O O6 1.0000 0.2440 0.2440 0.7560 1.0000\n Am Am1 1.0000 0.7560 0.5024 0.2440 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 3 and 6 that are 2.9600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_KEuNb4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuNb4O12\n_chemical_formula_sum 'K1 Eu1 Nb4 O12'\n_cell_volume 252.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9860 0.0140 0.0000 1\n Eu Eu1 1 0.5199 0.4801 0.5000 1\n Nb Nb2 1 0.4888 0.0043 0.2484 1\n Nb Nb3 1 0.4888 0.0043 0.7516 1\n Nb Nb4 1 0.9957 0.5112 0.7516 1\n Nb Nb5 1 0.9957 0.5112 0.2484 1\n O O6 1 0.2271 0.2245 0.2630 1\n O O7 1 0.7755 0.7729 0.2630 1\n O O8 1 0.7755 0.7729 0.7370 1\n O O9 1 0.2271 0.2245 0.7370 1\n O O10 1 0.2903 0.7097 0.2931 1\n O O11 1 0.7186 0.2814 0.2378 1\n O O12 1 0.7186 0.2814 0.7622 1\n O O13 1 0.2903 0.7097 0.7069 1\n O O14 1 0.4778 0.9691 0.0000 1\n O O15 1 0.5238 0.0418 0.5000 1\n O O16 1 0.0309 0.5222 0.0000 1\n O O17 1 0.9582 0.4762 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KEuNb4O12N\n_chemical_formula_sum \"K1 Eu1 Nb4 O12 N1\"\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9860 0.0140 0.0000 1.0000\n Eu Eu1 1.0000 0.5199 0.4801 0.5000 1.0000\n Nb Nb1 1.0000 0.4888 0.0043 0.2484 1.0000\n Nb Nb2 1.0000 0.4888 0.0043 0.7516 1.0000\n Nb Nb3 1.0000 0.9957 0.5112 0.7516 1.0000\n Nb Nb4 1.0000 0.9957 0.5112 0.2484 1.0000\n O O1 1.0000 0.2271 0.2245 0.2630 1.0000\n O O2 1.0000 0.7755 0.7729 0.2630 1.0000\n O O3 1.0000 0.7755 0.7729 0.7370 1.0000\n O O4 1.0000 0.2271 0.2245 0.7370 1.0000\n O O5 1.0000 0.2903 0.7097 0.2931 1.0000\n O O6 1.0000 0.7186 0.2814 0.2378 1.0000\n O O7 1.0000 0.7186 0.2814 0.7622 1.0000\n O O8 1.0000 0.2903 0.7097 0.7069 1.0000\n O O9 1.0000 0.4778 0.9691 0.0000 1.0000\n O O10 1.0000 0.5238 0.0418 0.5000 1.0000\n O O11 1.0000 0.0309 0.5222 0.0000 1.0000\n O O12 1.0000 0.9582 0.4762 0.5000 1.0000\n N N1 1.0000 0.3107 0.1541 0.4192 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 2 and 8 that are 0.2800 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu2SiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiSe3\n_chemical_formula_sum 'Cu4 Si2 Se6'\n_cell_volume 247.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5026 0.2332 0.5096 1\n Cu Cu1 1 0.0026 0.7428 0.4904 1\n Cu Cu2 1 0.5002 0.5841 0.8260 1\n Cu Cu3 1 0.0002 0.4101 0.1740 1\n Si Si4 1 0.5243 0.8858 0.1697 1\n Si Si5 1 0.0243 0.0555 0.8303 1\n Se Se6 1 0.1226 0.6987 0.8305 1\n Se Se7 1 0.6226 0.5292 0.1695 1\n Se Se8 1 0.6269 0.8671 0.4839 1\n Se Se9 1 0.1269 0.3510 0.5161 1\n Se Se10 1 0.1449 0.0306 0.1571 1\n Se Se11 1 0.6449 0.1877 0.8429 1\n", + "output": "data_image0\n_chemical_formula_structural Cu4Si2Se6O\n_chemical_formula_sum \"Cu4 Si2 Se6 O1\"\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5026 0.2332 0.5096 1.0000\n Cu Cu2 1.0000 0.0026 0.7428 0.4904 1.0000\n Cu Cu3 1.0000 0.5002 0.5841 0.8260 1.0000\n Cu Cu4 1.0000 0.0002 0.4101 0.1740 1.0000\n Si Si1 1.0000 0.5243 0.8858 0.1697 1.0000\n Si Si2 1.0000 0.0243 0.0555 0.8303 1.0000\n Se Se1 1.0000 0.1226 0.6987 0.8305 1.0000\n Se Se2 1.0000 0.6226 0.5292 0.1695 1.0000\n Se Se3 1.0000 0.6269 0.8671 0.4839 1.0000\n Se Se4 1.0000 0.1269 0.3510 0.5161 1.0000\n Se Se5 1.0000 0.1449 0.0306 0.1571 1.0000\n Se Se6 1.0000 0.6449 0.1877 0.8429 1.0000\n O O1 1.0000 0.5152 0.6176 0.7854 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 20 and 14 that are 2.6100 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn5(Si2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn5(Si2O7)2\n_chemical_formula_sum 'Mn10 Si8 O28'\n_cell_volume 615.3934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5124 0.4898 0.4883 1\n Mn Mn1 1 0.9871 0.0104 0.0116 1\n Mn Mn2 1 0.0065 0.4456 0.6500 1\n Mn Mn3 1 0.4749 0.9427 0.1549 1\n Mn Mn4 1 0.0250 0.5578 0.3457 1\n Mn Mn5 1 0.4941 0.0539 0.8497 1\n Mn Mn6 1 0.8837 0.6784 0.9815 1\n Mn Mn7 1 0.3863 0.1744 0.4745 1\n Mn Mn8 1 0.1143 0.3259 0.0252 1\n Mn Mn9 1 0.6155 0.8216 0.5190 1\n Si Si10 1 0.5528 0.6699 0.8123 1\n Si Si11 1 0.0370 0.1801 0.3331 1\n Si Si12 1 0.4633 0.3200 0.1667 1\n Si Si13 1 0.9478 0.8297 0.6877 1\n Si Si14 1 0.6711 0.5600 0.1799 1\n Si Si15 1 0.1612 0.0673 0.6991 1\n Si Si16 1 0.3388 0.4331 0.8008 1\n Si Si17 1 0.8286 0.9400 0.3204 1\n O O18 1 0.4739 0.8623 0.9108 1\n O O19 1 0.9787 0.3696 0.4386 1\n O O20 1 0.5214 0.1304 0.0614 1\n O O21 1 0.0262 0.6376 0.5885 1\n O O22 1 0.6072 0.7099 0.1152 1\n O O23 1 0.1165 0.2192 0.6303 1\n O O24 1 0.3842 0.2806 0.8688 1\n O O25 1 0.8899 0.7904 0.3863 1\n O O26 1 0.6122 0.4026 0.1013 1\n O O27 1 0.0883 0.9207 0.6211 1\n O O28 1 0.4118 0.5793 0.8790 1\n O O29 1 0.8882 0.0971 0.3985 1\n O O30 1 0.7636 0.5818 0.8058 1\n O O31 1 0.2468 0.0826 0.3191 1\n O O32 1 0.2532 0.4175 0.1809 1\n O O33 1 0.7369 0.9181 0.6947 1\n O O34 1 0.5864 0.6084 0.3609 1\n O O35 1 0.0751 0.1232 0.8794 1\n O O36 1 0.4236 0.3787 0.6204 1\n O O37 1 0.9133 0.8904 0.1392 1\n O O38 1 0.8939 0.5197 0.1430 1\n O O39 1 0.3857 0.0071 0.6676 1\n O O40 1 0.1143 0.4925 0.8326 1\n O O41 1 0.6058 0.9815 0.3570 1\n O O42 1 0.0168 0.1785 0.1622 1\n O O43 1 0.5354 0.6571 0.6393 1\n O O44 1 0.9664 0.8407 0.8603 1\n O O45 1 0.4841 0.3221 0.3375 1\n", + "output": "data_image0\n_chemical_formula_structural Mn10Si8O28Ho\n_chemical_formula_sum \"Mn10 Si8 O28 Ho1\"\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5124 0.4898 0.4883 1.0000\n Mn Mn2 1.0000 0.9871 0.0104 0.0116 1.0000\n Mn Mn3 1.0000 0.0065 0.4456 0.6500 1.0000\n Mn Mn4 1.0000 0.4749 0.9427 0.1549 1.0000\n Mn Mn5 1.0000 0.0250 0.5578 0.3457 1.0000\n Mn Mn6 1.0000 0.4941 0.0539 0.8497 1.0000\n Mn Mn7 1.0000 0.8837 0.6784 0.9815 1.0000\n Mn Mn8 1.0000 0.3863 0.1744 0.4745 1.0000\n Mn Mn9 1.0000 0.1143 0.3259 0.0252 1.0000\n Mn Mn10 1.0000 0.6155 0.8216 0.5190 1.0000\n Si Si1 1.0000 0.5528 0.6699 0.8123 1.0000\n Si Si2 1.0000 0.0370 0.1801 0.3331 1.0000\n Si Si3 1.0000 0.4633 0.3200 0.1667 1.0000\n Si Si4 1.0000 0.9478 0.8297 0.6877 1.0000\n Si Si5 1.0000 0.6711 0.5600 0.1799 1.0000\n Si Si6 1.0000 0.1612 0.0673 0.6991 1.0000\n Si Si7 1.0000 0.3388 0.4331 0.8008 1.0000\n Si Si8 1.0000 0.8286 0.9400 0.3204 1.0000\n O O1 1.0000 0.4739 0.8623 0.9108 1.0000\n O O2 1.0000 0.9787 0.3696 0.4386 1.0000\n O O3 1.0000 0.5214 0.1304 0.0614 1.0000\n O O4 1.0000 0.0262 0.6376 0.5885 1.0000\n O O5 1.0000 0.6072 0.7099 0.1152 1.0000\n O O6 1.0000 0.1165 0.2192 0.6303 1.0000\n O O7 1.0000 0.3842 0.2806 0.8688 1.0000\n O O8 1.0000 0.8899 0.7904 0.3863 1.0000\n O O9 1.0000 0.6122 0.4026 0.1013 1.0000\n O O10 1.0000 0.0883 0.9207 0.6211 1.0000\n O O11 1.0000 0.4118 0.5793 0.8790 1.0000\n O O12 1.0000 0.8882 0.0971 0.3985 1.0000\n O O13 1.0000 0.7636 0.5818 0.8058 1.0000\n O O14 1.0000 0.2468 0.0826 0.3191 1.0000\n O O15 1.0000 0.2532 0.4175 0.1809 1.0000\n O O16 1.0000 0.7369 0.9181 0.6947 1.0000\n O O17 1.0000 0.5864 0.6084 0.3609 1.0000\n O O18 1.0000 0.0751 0.1232 0.8794 1.0000\n O O19 1.0000 0.4236 0.3787 0.6204 1.0000\n O O20 1.0000 0.9133 0.8904 0.1392 1.0000\n O O21 1.0000 0.8939 0.5197 0.1430 1.0000\n O O22 1.0000 0.3857 0.0071 0.6676 1.0000\n O O23 1.0000 0.1143 0.4925 0.8326 1.0000\n O O24 1.0000 0.6058 0.9815 0.3570 1.0000\n O O25 1.0000 0.0168 0.1785 0.1622 1.0000\n O O26 1.0000 0.5354 0.6571 0.6393 1.0000\n O O27 1.0000 0.9664 0.8406 0.8603 1.0000\n O O28 1.0000 0.4841 0.3221 0.3375 1.0000\n Ho Ho1 1.0000 0.6133 0.3941 0.1342 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 9 and 20 that are 1.4600 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4TiCo5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo5O12\n_chemical_formula_sum 'Li8 Ti2 Co10 O24'\n_cell_volume 424.4795\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5820 0.3730 0.2386 1\n Li Li1 1 0.5723 0.8742 0.2290 1\n Li Li2 1 0.7632 0.1273 0.4163 1\n Li Li3 1 0.7725 0.6261 0.4347 1\n Li Li4 1 0.2229 0.3698 0.5796 1\n Li Li5 1 0.2245 0.8709 0.5763 1\n Li Li6 1 0.4182 0.1298 0.7667 1\n Li Li7 1 0.4178 0.6287 0.7748 1\n Ti Ti8 1 0.9946 0.0005 0.0037 1\n Ti Ti9 1 0.9921 0.4996 0.0061 1\n Co Co10 1 0.8341 0.7499 0.1686 1\n Co Co11 1 0.1582 0.2498 0.8373 1\n Co Co12 1 0.1620 0.7501 0.8344 1\n Co Co13 1 0.6786 0.0006 0.3265 1\n Co Co14 1 0.6761 0.4997 0.3278 1\n Co Co15 1 0.4912 0.2499 0.5028 1\n Co Co16 1 0.4944 0.7501 0.5035 1\n Co Co17 1 0.8235 0.2499 0.1693 1\n Co Co18 1 0.3448 0.0004 0.6604 1\n Co Co19 1 0.3429 0.4996 0.6623 1\n O O20 1 0.2029 0.2996 0.2185 1\n O O21 1 0.2003 0.7996 0.2047 1\n O O22 1 0.7786 0.2000 0.7885 1\n O O23 1 0.7945 0.7008 0.7983 1\n O O24 1 0.3849 0.0526 0.3691 1\n O O25 1 0.3841 0.5519 0.3712 1\n O O26 1 0.6358 0.4471 0.6186 1\n O O27 1 0.6380 0.9477 0.6168 1\n O O28 1 0.7256 0.0585 0.0515 1\n O O29 1 0.7249 0.5581 0.0544 1\n O O30 1 0.9519 0.4420 0.2790 1\n O O31 1 0.9545 0.9428 0.2786 1\n O O32 1 0.0402 0.0514 0.6833 1\n O O33 1 0.0382 0.5502 0.6855 1\n O O34 1 0.3197 0.4490 0.9632 1\n O O35 1 0.3219 0.9498 0.9623 1\n O O36 1 0.4752 0.1980 0.1297 1\n O O37 1 0.4698 0.7002 0.1315 1\n O O38 1 0.1198 0.1983 0.4851 1\n O O39 1 0.1353 0.6939 0.5063 1\n O O40 1 0.8624 0.3014 0.5217 1\n O O41 1 0.8763 0.8016 0.5294 1\n O O42 1 0.5055 0.3018 0.8761 1\n O O43 1 0.4943 0.8041 0.8576 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti2Co10O24Zn\n_chemical_formula_sum \"Li8 Ti2 Co10 O24 Zn1\"\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5820 0.3730 0.2386 1.0000\n Li Li2 1.0000 0.5723 0.8742 0.2290 1.0000\n Li Li3 1.0000 0.7632 0.1273 0.4163 1.0000\n Li Li4 1.0000 0.7725 0.6261 0.4347 1.0000\n Li Li5 1.0000 0.2229 0.3698 0.5796 1.0000\n Li Li6 1.0000 0.2245 0.8709 0.5763 1.0000\n Li Li7 1.0000 0.4182 0.1298 0.7667 1.0000\n Li Li8 1.0000 0.4178 0.6287 0.7748 1.0000\n Ti Ti1 1.0000 0.9946 0.0005 0.0037 1.0000\n Ti Ti2 1.0000 0.9921 0.4996 0.0061 1.0000\n Co Co1 1.0000 0.8341 0.7499 0.1686 1.0000\n Co Co2 1.0000 0.1582 0.2498 0.8373 1.0000\n Co Co3 1.0000 0.1620 0.7501 0.8344 1.0000\n Co Co4 1.0000 0.6786 0.0006 0.3265 1.0000\n Co Co5 1.0000 0.6761 0.4997 0.3278 1.0000\n Co Co6 1.0000 0.4912 0.2499 0.5028 1.0000\n Co Co7 1.0000 0.4944 0.7501 0.5035 1.0000\n Co Co8 1.0000 0.8235 0.2499 0.1693 1.0000\n Co Co9 1.0000 0.3448 0.0004 0.6604 1.0000\n Co Co10 1.0000 0.3429 0.4996 0.6623 1.0000\n O O1 1.0000 0.2029 0.2996 0.2185 1.0000\n O O2 1.0000 0.2003 0.7996 0.2047 1.0000\n O O3 1.0000 0.7786 0.2000 0.7885 1.0000\n O O4 1.0000 0.7945 0.7008 0.7983 1.0000\n O O5 1.0000 0.3849 0.0526 0.3691 1.0000\n O O6 1.0000 0.3841 0.5519 0.3712 1.0000\n O O7 1.0000 0.6358 0.4471 0.6186 1.0000\n O O8 1.0000 0.6380 0.9477 0.6168 1.0000\n O O9 1.0000 0.7256 0.0585 0.0515 1.0000\n O O10 1.0000 0.7249 0.5581 0.0544 1.0000\n O O11 1.0000 0.9519 0.4420 0.2790 1.0000\n O O12 1.0000 0.9545 0.9428 0.2786 1.0000\n O O13 1.0000 0.0402 0.0514 0.6833 1.0000\n O O14 1.0000 0.0382 0.5502 0.6855 1.0000\n O O15 1.0000 0.3197 0.4490 0.9632 1.0000\n O O16 1.0000 0.3219 0.9498 0.9623 1.0000\n O O17 1.0000 0.4752 0.1980 0.1297 1.0000\n O O18 1.0000 0.4698 0.7002 0.1315 1.0000\n O O19 1.0000 0.1198 0.1983 0.4851 1.0000\n O O20 1.0000 0.1353 0.6939 0.5063 1.0000\n O O21 1.0000 0.8624 0.3014 0.5217 1.0000\n O O22 1.0000 0.8763 0.8016 0.5294 1.0000\n O O23 1.0000 0.5055 0.3018 0.8761 1.0000\n O O24 1.0000 0.4943 0.8041 0.8576 1.0000\n Zn Zn1 1.0000 0.7985 0.4506 0.0582 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 2 and 22 that are 2.7300 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMnCO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnCO4\n_chemical_formula_sum 'Li4 Mn4 C4 O16'\n_cell_volume 295.1266\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2027 0.3201 0.9118 1\n Li Li1 1 0.2027 0.1799 0.4118 1\n Li Li2 1 0.7973 0.8201 0.5882 1\n Li Li3 1 0.7973 0.6799 0.0882 1\n Mn Mn4 1 0.2243 0.5645 0.3896 1\n Mn Mn5 1 0.7757 0.0645 0.1104 1\n Mn Mn6 1 0.2243 0.9355 0.8896 1\n Mn Mn7 1 0.7757 0.4355 0.6104 1\n C C8 1 0.2071 0.6320 0.8422 1\n C C9 1 0.2070 0.8680 0.3422 1\n C C10 1 0.7929 0.1320 0.6578 1\n C C11 1 0.7930 0.3680 0.1578 1\n O O12 1 0.1874 0.5090 0.7716 1\n O O13 1 0.1874 0.9910 0.2716 1\n O O14 1 0.8126 0.0090 0.7285 1\n O O15 1 0.8126 0.4910 0.2284 1\n O O16 1 0.2712 0.1105 0.9965 1\n O O17 1 0.2712 0.3895 0.4965 1\n O O18 1 0.7288 0.6105 0.5035 1\n O O19 1 0.7288 0.8895 0.0035 1\n O O20 1 0.1900 0.7550 0.7710 1\n O O21 1 0.1900 0.7450 0.2710 1\n O O22 1 0.8100 0.2550 0.7290 1\n O O23 1 0.8100 0.2450 0.2290 1\n O O24 1 0.2479 0.6320 0.9749 1\n O O25 1 0.2479 0.8680 0.4749 1\n O O26 1 0.7521 0.1320 0.5251 1\n O O27 1 0.7522 0.3680 0.0251 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn4C4O16Zn\n_chemical_formula_sum \"Li4 Mn4 C4 O16 Zn1\"\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2027 0.3201 0.9118 1.0000\n Li Li2 1.0000 0.2027 0.1799 0.4118 1.0000\n Li Li3 1.0000 0.7973 0.8201 0.5882 1.0000\n Li Li4 1.0000 0.7973 0.6799 0.0882 1.0000\n Mn Mn1 1.0000 0.2243 0.5645 0.3896 1.0000\n Mn Mn2 1.0000 0.7757 0.0645 0.1104 1.0000\n Mn Mn3 1.0000 0.2243 0.9355 0.8896 1.0000\n Mn Mn4 1.0000 0.7757 0.4355 0.6104 1.0000\n C C1 1.0000 0.2071 0.6320 0.8422 1.0000\n C C2 1.0000 0.2070 0.8680 0.3422 1.0000\n C C3 1.0000 0.7929 0.1320 0.6578 1.0000\n C C4 1.0000 0.7930 0.3680 0.1578 1.0000\n O O1 1.0000 0.1874 0.5090 0.7716 1.0000\n O O2 1.0000 0.1874 0.9910 0.2716 1.0000\n O O3 1.0000 0.8126 0.0090 0.7284 1.0000\n O O4 1.0000 0.8126 0.4910 0.2284 1.0000\n O O5 1.0000 0.2712 0.1105 0.9965 1.0000\n O O6 1.0000 0.2712 0.3895 0.4965 1.0000\n O O7 1.0000 0.7288 0.6105 0.5035 1.0000\n O O8 1.0000 0.7288 0.8895 0.0035 1.0000\n O O9 1.0000 0.1900 0.7550 0.7710 1.0000\n O O10 1.0000 0.1900 0.7450 0.2710 1.0000\n O O11 1.0000 0.8100 0.2550 0.7290 1.0000\n O O12 1.0000 0.8100 0.2450 0.2290 1.0000\n O O13 1.0000 0.2479 0.6320 0.9749 1.0000\n O O14 1.0000 0.2479 0.8680 0.4749 1.0000\n O O15 1.0000 0.7521 0.1320 0.5251 1.0000\n O O16 1.0000 0.7522 0.3680 0.0251 1.0000\n Zn Zn1 1.0000 0.8037 0.5325 0.6599 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 18 and 16 that are 2.3300 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg2V3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2V3O8\n_chemical_formula_sum 'Mg4 V6 O16'\n_cell_volume 288.0998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6667 0.3333 0.0222 1\n Mg Mg1 1 0.3333 0.6667 0.5223 1\n Mg Mg2 1 0.6667 0.3333 0.4215 1\n Mg Mg3 1 0.3334 0.6667 0.9215 1\n V V4 1 0.8377 0.1638 0.7444 1\n V V5 1 0.8362 0.6738 0.7444 1\n V V6 1 0.3262 0.1623 0.7444 1\n V V7 1 0.6737 0.8365 0.2442 1\n V V8 1 0.1627 0.3263 0.2442 1\n V V9 1 0.1635 0.8373 0.2442 1\n O O10 1 1.0000 0.0000 0.3531 1\n O O11 1 0.0000 0.0000 0.8534 1\n O O12 1 0.3333 0.6667 0.1318 1\n O O13 1 0.6667 0.3333 0.6319 1\n O O14 1 0.8516 0.1781 0.1456 1\n O O15 1 0.6734 0.8220 0.6459 1\n O O16 1 0.1486 0.3266 0.6459 1\n O O17 1 0.8218 0.6734 0.1456 1\n O O18 1 0.3265 0.1484 0.1456 1\n O O19 1 0.1780 0.8514 0.6459 1\n O O20 1 0.5056 0.4684 0.8650 1\n O O21 1 0.0372 0.5317 0.3648 1\n O O22 1 0.4944 0.9628 0.3648 1\n O O23 1 0.5316 0.0372 0.8650 1\n O O24 1 0.9628 0.4944 0.8650 1\n O O25 1 0.4683 0.5056 0.3648 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4V6O16Ag\n_chemical_formula_sum \"Mg4 V6 O16 Ag1\"\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6667 0.3333 0.0222 1.0000\n Mg Mg2 1.0000 0.3333 0.6667 0.5223 1.0000\n Mg Mg3 1.0000 0.6667 0.3333 0.4215 1.0000\n Mg Mg4 1.0000 0.3334 0.6667 0.9215 1.0000\n V V1 1.0000 0.8377 0.1638 0.7444 1.0000\n V V2 1.0000 0.8362 0.6738 0.7444 1.0000\n V V3 1.0000 0.3262 0.1623 0.7444 1.0000\n V V4 1.0000 0.6737 0.8365 0.2442 1.0000\n V V5 1.0000 0.1627 0.3263 0.2442 1.0000\n V V6 1.0000 0.1635 0.8373 0.2442 1.0000\n O O1 1.0000 1.0000 0.0000 0.3531 1.0000\n O O2 1.0000 0.0000 0.0000 0.8534 1.0000\n O O3 1.0000 0.3333 0.6667 0.1318 1.0000\n O O4 1.0000 0.6667 0.3333 0.6319 1.0000\n O O5 1.0000 0.8516 0.1781 0.1456 1.0000\n O O6 1.0000 0.6734 0.8220 0.6459 1.0000\n O O7 1.0000 0.1486 0.3266 0.6459 1.0000\n O O8 1.0000 0.8218 0.6734 0.1456 1.0000\n O O9 1.0000 0.3265 0.1484 0.1456 1.0000\n O O10 1.0000 0.1780 0.8514 0.6459 1.0000\n O O11 1.0000 0.5056 0.4684 0.8650 1.0000\n O O12 1.0000 0.0372 0.5317 0.3648 1.0000\n O O13 1.0000 0.4944 0.9628 0.3648 1.0000\n O O14 1.0000 0.5316 0.0372 0.8650 1.0000\n O O15 1.0000 0.9628 0.4944 0.8650 1.0000\n O O16 1.0000 0.4683 0.5056 0.3648 1.0000\n Ag Ag1 1.0000 0.2453 0.2298 0.3741 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 20 and 0 that are 2.4400 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Ti2Fe3Sb3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti2Fe3Sb3O16\n_chemical_formula_sum 'Li8 Ti4 Fe6 Sb6 O32'\n_cell_volume 657.0863\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5041 0.1640 0.8992 1\n Li Li1 1 0.0154 0.6598 0.8953 1\n Li Li2 1 0.9838 0.0124 0.9851 1\n Li Li3 1 0.4829 0.5035 0.9826 1\n Li Li4 1 0.0020 0.0020 0.5045 1\n Li Li5 1 0.5049 0.5032 0.5016 1\n Li Li6 1 0.4762 0.8386 0.4010 1\n Li Li7 1 0.9815 0.3311 0.4028 1\n Ti Ti8 1 0.5212 0.1548 0.4997 1\n Ti Ti9 1 0.0215 0.6544 0.5028 1\n Ti Ti10 1 0.5542 0.8179 0.9676 1\n Ti Ti11 1 0.0418 0.3296 0.9736 1\n Fe Fe12 1 0.2370 0.5899 0.2086 1\n Fe Fe13 1 0.7593 0.9098 0.7081 1\n Fe Fe14 1 0.2557 0.4062 0.7071 1\n Fe Fe15 1 0.7296 0.0855 0.2140 1\n Fe Fe16 1 0.5147 0.6639 0.7102 1\n Fe Fe17 1 0.0148 0.1658 0.7133 1\n Sb Sb18 1 0.2695 0.9085 0.7174 1\n Sb Sb19 1 0.7654 0.4071 0.7143 1\n Sb Sb20 1 0.4944 0.3354 0.2228 1\n Sb Sb21 1 0.9896 0.8375 0.2171 1\n Sb Sb22 1 0.2381 0.0905 0.2208 1\n Sb Sb23 1 0.7436 0.5931 0.2140 1\n O O24 1 0.2474 0.2295 0.3567 1\n O O25 1 0.7617 0.7542 0.3304 1\n O O26 1 0.4708 0.1575 0.1037 1\n O O27 1 0.9757 0.6800 0.1032 1\n O O28 1 0.9914 0.0010 0.3180 1\n O O29 1 0.5033 0.5293 0.3201 1\n O O30 1 0.0217 0.9912 0.8018 1\n O O31 1 0.5211 0.4930 0.7972 1\n O O32 1 0.2102 0.9288 0.1080 1\n O O33 1 0.7356 0.4387 0.1010 1\n O O34 1 0.7411 0.0789 0.5814 1\n O O35 1 0.2434 0.5789 0.5780 1\n O O36 1 0.4990 0.8300 0.6081 1\n O O37 1 0.9917 0.3294 0.6044 1\n O O38 1 0.7422 0.7548 0.8569 1\n O O39 1 0.2320 0.2619 0.8595 1\n O O40 1 0.5254 0.3256 0.5921 1\n O O41 1 0.0325 0.8229 0.5958 1\n O O42 1 0.2757 0.0673 0.6000 1\n O O43 1 0.7780 0.5723 0.5931 1\n O O44 1 0.7034 0.2367 0.3508 1\n O O45 1 0.1961 0.7500 0.3407 1\n O O46 1 0.4688 0.0205 0.3447 1\n O O47 1 0.9727 0.5305 0.3428 1\n O O48 1 0.4994 0.9736 0.8505 1\n O O49 1 0.9937 0.4781 0.8392 1\n O O50 1 0.2907 0.7616 0.8498 1\n O O51 1 0.7809 0.2635 0.8492 1\n O O52 1 0.7566 0.9155 0.0930 1\n O O53 1 0.2162 0.4374 0.0737 1\n O O54 1 0.5119 0.6726 0.0893 1\n O O55 1 0.0084 0.1709 0.0993 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti4Fe6Sb6O32Tm\n_chemical_formula_sum \"Li8 Ti4 Fe6 Sb6 O32 Tm1\"\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5041 0.1640 0.8992 1.0000\n Li Li2 1.0000 0.0154 0.6598 0.8953 1.0000\n Li Li3 1.0000 0.9838 0.0124 0.9851 1.0000\n Li Li4 1.0000 0.4829 0.5035 0.9826 1.0000\n Li Li5 1.0000 0.0020 0.0020 0.5045 1.0000\n Li Li6 1.0000 0.5049 0.5032 0.5016 1.0000\n Li Li7 1.0000 0.4762 0.8386 0.4010 1.0000\n Li Li8 1.0000 0.9815 0.3311 0.4028 1.0000\n Ti Ti1 1.0000 0.5212 0.1548 0.4997 1.0000\n Ti Ti2 1.0000 0.0215 0.6544 0.5028 1.0000\n Ti Ti3 1.0000 0.5542 0.8179 0.9676 1.0000\n Ti Ti4 1.0000 0.0418 0.3296 0.9736 1.0000\n Fe Fe1 1.0000 0.2370 0.5899 0.2086 1.0000\n Fe Fe2 1.0000 0.7593 0.9098 0.7081 1.0000\n Fe Fe3 1.0000 0.2557 0.4062 0.7071 1.0000\n Fe Fe4 1.0000 0.7296 0.0855 0.2140 1.0000\n Fe Fe5 1.0000 0.5147 0.6639 0.7102 1.0000\n Fe Fe6 1.0000 0.0148 0.1658 0.7133 1.0000\n Sb Sb1 1.0000 0.2695 0.9085 0.7174 1.0000\n Sb Sb2 1.0000 0.7654 0.4071 0.7143 1.0000\n Sb Sb3 1.0000 0.4944 0.3354 0.2228 1.0000\n Sb Sb4 1.0000 0.9896 0.8375 0.2171 1.0000\n Sb Sb5 1.0000 0.2381 0.0905 0.2208 1.0000\n Sb Sb6 1.0000 0.7436 0.5931 0.2140 1.0000\n O O1 1.0000 0.2474 0.2295 0.3567 1.0000\n O O2 1.0000 0.7617 0.7542 0.3304 1.0000\n O O3 1.0000 0.4708 0.1575 0.1037 1.0000\n O O4 1.0000 0.9757 0.6800 0.1032 1.0000\n O O5 1.0000 0.9914 0.0010 0.3180 1.0000\n O O6 1.0000 0.5033 0.5293 0.3201 1.0000\n O O7 1.0000 0.0217 0.9912 0.8018 1.0000\n O O8 1.0000 0.5211 0.4930 0.7972 1.0000\n O O9 1.0000 0.2102 0.9288 0.1080 1.0000\n O O10 1.0000 0.7356 0.4387 0.1010 1.0000\n O O11 1.0000 0.7411 0.0789 0.5814 1.0000\n O O12 1.0000 0.2434 0.5789 0.5780 1.0000\n O O13 1.0000 0.4990 0.8300 0.6081 1.0000\n O O14 1.0000 0.9917 0.3294 0.6044 1.0000\n O O15 1.0000 0.7422 0.7548 0.8569 1.0000\n O O16 1.0000 0.2320 0.2619 0.8595 1.0000\n O O17 1.0000 0.5254 0.3256 0.5921 1.0000\n O O18 1.0000 0.0325 0.8229 0.5958 1.0000\n O O19 1.0000 0.2757 0.0673 0.6000 1.0000\n O O20 1.0000 0.7780 0.5723 0.5931 1.0000\n O O21 1.0000 0.7034 0.2367 0.3508 1.0000\n O O22 1.0000 0.1961 0.7500 0.3407 1.0000\n O O23 1.0000 0.4688 0.0205 0.3447 1.0000\n O O24 1.0000 0.9727 0.5305 0.3428 1.0000\n O O25 1.0000 0.4994 0.9736 0.8505 1.0000\n O O26 1.0000 0.9937 0.4781 0.8392 1.0000\n O O27 1.0000 0.2907 0.7616 0.8498 1.0000\n O O28 1.0000 0.7809 0.2635 0.8492 1.0000\n O O29 1.0000 0.7566 0.9155 0.0930 1.0000\n O O30 1.0000 0.2162 0.4374 0.0737 1.0000\n O O31 1.0000 0.5119 0.6726 0.0893 1.0000\n O O32 1.0000 0.0084 0.1709 0.0993 1.0000\n Tm Tm1 1.0000 0.4978 0.2747 0.4624 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 30 and 2 that are 2.8200 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Cr2Co3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cr2Co3O10\n_chemical_formula_sum 'Li10 Cr4 Co6 O20'\n_cell_volume 357.7441\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0062 0.5042 0.2501 1\n Li Li1 1 0.9990 0.5023 0.7511 1\n Li Li2 1 0.5015 0.4171 0.1050 1\n Li Li3 1 0.4957 0.4140 0.6025 1\n Li Li4 1 0.4907 0.5885 0.3923 1\n Li Li5 1 0.5002 0.5859 0.8994 1\n Li Li6 1 0.5117 0.7823 0.2034 1\n Li Li7 1 0.5140 0.7876 0.6983 1\n Li Li8 1 0.4924 0.2125 0.3023 1\n Li Li9 1 0.4848 0.2131 0.7981 1\n Cr Cr10 1 0.0053 0.6946 0.0553 1\n Cr Cr11 1 0.9999 0.6963 0.5471 1\n Cr Cr12 1 0.9993 0.3031 0.4498 1\n Cr Cr13 1 0.0007 0.3039 0.9493 1\n Co Co14 1 0.4997 0.9987 0.4974 1\n Co Co15 1 0.5021 0.9983 0.0009 1\n Co Co16 1 0.9993 0.8988 0.3504 1\n Co Co17 1 0.0095 0.8886 0.8454 1\n Co Co18 1 0.9935 0.1097 0.1566 1\n Co Co19 1 0.9873 0.1144 0.6554 1\n O O20 1 0.2333 0.8594 0.0268 1\n O O21 1 0.2322 0.8665 0.5176 1\n O O22 1 0.7570 0.1326 0.4728 1\n O O23 1 0.7711 0.1378 0.9728 1\n O O24 1 0.7709 0.9459 0.1790 1\n O O25 1 0.7504 0.9479 0.6614 1\n O O26 1 0.2378 0.0440 0.3352 1\n O O27 1 0.2404 0.0507 0.8280 1\n O O28 1 0.7708 0.5445 0.0701 1\n O O29 1 0.7674 0.5484 0.5673 1\n O O30 1 0.2320 0.4501 0.4301 1\n O O31 1 0.2323 0.4528 0.9307 1\n O O32 1 0.2600 0.2298 0.1122 1\n O O33 1 0.2521 0.2295 0.6101 1\n O O34 1 0.7573 0.7731 0.3849 1\n O O35 1 0.7443 0.7688 0.8903 1\n O O36 1 0.2293 0.6675 0.2298 1\n O O37 1 0.2254 0.6691 0.7254 1\n O O38 1 0.7741 0.3318 0.2724 1\n O O39 1 0.7690 0.3358 0.7730 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Cr4Co6O20Y\n_chemical_formula_sum \"Li10 Cr4 Co6 O20 Y1\"\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0062 0.5042 0.2501 1.0000\n Li Li2 1.0000 0.9990 0.5023 0.7511 1.0000\n Li Li3 1.0000 0.5015 0.4171 0.1050 1.0000\n Li Li4 1.0000 0.4957 0.4140 0.6025 1.0000\n Li Li5 1.0000 0.4907 0.5885 0.3923 1.0000\n Li Li6 1.0000 0.5002 0.5859 0.8994 1.0000\n Li Li7 1.0000 0.5117 0.7823 0.2034 1.0000\n Li Li8 1.0000 0.5140 0.7876 0.6983 1.0000\n Li Li9 1.0000 0.4924 0.2125 0.3023 1.0000\n Li Li10 1.0000 0.4848 0.2131 0.7981 1.0000\n Cr Cr1 1.0000 0.0053 0.6946 0.0553 1.0000\n Cr Cr2 1.0000 0.9999 0.6963 0.5471 1.0000\n Cr Cr3 1.0000 0.9993 0.3031 0.4498 1.0000\n Cr Cr4 1.0000 0.0007 0.3039 0.9493 1.0000\n Co Co1 1.0000 0.4997 0.9987 0.4974 1.0000\n Co Co2 1.0000 0.5021 0.9983 0.0009 1.0000\n Co Co3 1.0000 0.9993 0.8988 0.3504 1.0000\n Co Co4 1.0000 0.0095 0.8886 0.8454 1.0000\n Co Co5 1.0000 0.9935 0.1097 0.1566 1.0000\n Co Co6 1.0000 0.9873 0.1144 0.6554 1.0000\n O O1 1.0000 0.2333 0.8594 0.0268 1.0000\n O O2 1.0000 0.2322 0.8665 0.5176 1.0000\n O O3 1.0000 0.7570 0.1326 0.4728 1.0000\n O O4 1.0000 0.7711 0.1378 0.9728 1.0000\n O O5 1.0000 0.7709 0.9459 0.1790 1.0000\n O O6 1.0000 0.7504 0.9479 0.6614 1.0000\n O O7 1.0000 0.2378 0.0440 0.3352 1.0000\n O O8 1.0000 0.2404 0.0507 0.8280 1.0000\n O O9 1.0000 0.7708 0.5445 0.0701 1.0000\n O O10 1.0000 0.7674 0.5484 0.5673 1.0000\n O O11 1.0000 0.2320 0.4501 0.4301 1.0000\n O O12 1.0000 0.2323 0.4528 0.9307 1.0000\n O O13 1.0000 0.2600 0.2298 0.1122 1.0000\n O O14 1.0000 0.2521 0.2295 0.6101 1.0000\n O O15 1.0000 0.7573 0.7731 0.3849 1.0000\n O O16 1.0000 0.7443 0.7688 0.8903 1.0000\n O O17 1.0000 0.2293 0.6675 0.2298 1.0000\n O O18 1.0000 0.2254 0.6691 0.7254 1.0000\n O O19 1.0000 0.7741 0.3318 0.2724 1.0000\n O O20 1.0000 0.7690 0.3358 0.7730 1.0000\n Y Y1 1.0000 0.4382 0.4248 0.1813 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 10 and 14 that are 0.3200 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2NbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NbN3\n_chemical_formula_sum 'Ba8 Nb4 N12'\n_cell_volume 494.1925\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0476 0.4444 0.1428 1\n Ba Ba1 1 0.4444 0.0476 0.6428 1\n Ba Ba2 1 0.9524 0.5556 0.8572 1\n Ba Ba3 1 0.5556 0.9524 0.3572 1\n Ba Ba4 1 0.1285 0.3556 0.5770 1\n Ba Ba5 1 0.6444 0.8715 0.9230 1\n Ba Ba6 1 0.8715 0.6444 0.4230 1\n Ba Ba7 1 0.3556 0.1285 0.0770 1\n Nb Nb8 1 0.2587 0.2639 0.3342 1\n Nb Nb9 1 0.7413 0.7361 0.6658 1\n Nb Nb10 1 0.7361 0.7413 0.1658 1\n Nb Nb11 1 0.2639 0.2587 0.8342 1\n N N12 1 0.1336 0.3126 0.9512 1\n N N13 1 0.6874 0.8664 0.5488 1\n N N14 1 0.8664 0.6874 0.0488 1\n N N15 1 0.3126 0.1336 0.4512 1\n N N16 1 0.9948 0.0052 0.7500 1\n N N17 1 0.0052 0.9948 0.2500 1\n N N18 1 0.4343 0.5657 0.7500 1\n N N19 1 0.5287 0.8439 0.1290 1\n N N20 1 0.8439 0.5287 0.6290 1\n N N21 1 0.4713 0.1561 0.8710 1\n N N22 1 0.1561 0.4713 0.3710 1\n N N23 1 0.5657 0.4343 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Nb4N12Fl\n_chemical_formula_sum \"Ba8 Nb4 N12 Fl1\"\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0476 0.4444 0.1428 1.0000\n Ba Ba2 1.0000 0.4444 0.0476 0.6428 1.0000\n Ba Ba3 1.0000 0.9524 0.5556 0.8572 1.0000\n Ba Ba4 1.0000 0.5556 0.9524 0.3572 1.0000\n Ba Ba5 1.0000 0.1285 0.3556 0.5770 1.0000\n Ba Ba6 1.0000 0.6444 0.8715 0.9230 1.0000\n Ba Ba7 1.0000 0.8715 0.6444 0.4230 1.0000\n Ba Ba8 1.0000 0.3556 0.1285 0.0770 1.0000\n Nb Nb1 1.0000 0.2587 0.2639 0.3342 1.0000\n Nb Nb2 1.0000 0.7413 0.7361 0.6658 1.0000\n Nb Nb3 1.0000 0.7361 0.7413 0.1658 1.0000\n Nb Nb4 1.0000 0.2639 0.2587 0.8342 1.0000\n N N1 1.0000 0.1336 0.3126 0.9512 1.0000\n N N2 1.0000 0.6874 0.8664 0.5488 1.0000\n N N3 1.0000 0.8664 0.6874 0.0488 1.0000\n N N4 1.0000 0.3126 0.1336 0.4512 1.0000\n N N5 1.0000 0.9948 0.0052 0.7500 1.0000\n N N6 1.0000 0.0052 0.9948 0.2500 1.0000\n N N7 1.0000 0.4343 0.5657 0.7500 1.0000\n N N8 1.0000 0.5287 0.8439 0.1290 1.0000\n N N9 1.0000 0.8439 0.5287 0.6290 1.0000\n N N10 1.0000 0.4713 0.1561 0.8710 1.0000\n N N11 1.0000 0.1561 0.4713 0.3710 1.0000\n N N12 1.0000 0.5657 0.4343 0.2500 1.0000\n Fl Fl1 1.0000 0.7577 0.7324 0.1464 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 9 and 2 that are 1.8100 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_SrTh2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTh2Se5\n_chemical_formula_sum 'Sr4 Th8 Se20'\n_cell_volume 884.3924\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9659 0.5056 0.8258 1\n Sr Sr1 1 0.4659 0.4944 0.6742 1\n Sr Sr2 1 0.0341 0.4944 0.1742 1\n Sr Sr3 1 0.5341 0.5056 0.3258 1\n Th Th4 1 0.5738 0.2518 0.0083 1\n Th Th5 1 0.9262 0.2518 0.5083 1\n Th Th6 1 0.4262 0.7482 0.9917 1\n Th Th7 1 0.0738 0.7482 0.4917 1\n Th Th8 1 0.5178 0.0021 0.3205 1\n Th Th9 1 0.0178 0.9979 0.1795 1\n Th Th10 1 0.4822 0.9979 0.6795 1\n Th Th11 1 0.9822 0.0021 0.8205 1\n Se Se12 1 0.8396 0.9575 0.6014 1\n Se Se13 1 0.8283 0.7750 0.3149 1\n Se Se14 1 0.6717 0.7750 0.8149 1\n Se Se15 1 0.1717 0.2250 0.6851 1\n Se Se16 1 0.5429 0.2218 0.5017 1\n Se Se17 1 0.0429 0.7782 0.9983 1\n Se Se18 1 0.4571 0.7782 0.4983 1\n Se Se19 1 0.9571 0.2218 0.0017 1\n Se Se20 1 0.1973 0.7644 0.7167 1\n Se Se21 1 0.6973 0.2356 0.7833 1\n Se Se22 1 0.8027 0.2356 0.2833 1\n Se Se23 1 0.6604 0.9575 0.1014 1\n Se Se24 1 0.8284 0.5409 0.5892 1\n Se Se25 1 0.3284 0.4591 0.9108 1\n Se Se26 1 0.1716 0.4591 0.4108 1\n Se Se27 1 0.6716 0.5409 0.0892 1\n Se Se28 1 0.3027 0.7644 0.2167 1\n Se Se29 1 0.3396 0.0425 0.8986 1\n Se Se30 1 0.1604 0.0425 0.3986 1\n Se Se31 1 0.3283 0.2250 0.1851 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Th8Se20In\n_chemical_formula_sum \"Sr4 Th8 Se20 In1\"\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.9659 0.5056 0.8258 1.0000\n Sr Sr2 1.0000 0.4659 0.4944 0.6742 1.0000\n Sr Sr3 1.0000 0.0341 0.4944 0.1742 1.0000\n Sr Sr4 1.0000 0.5341 0.5056 0.3258 1.0000\n Th Th1 1.0000 0.5738 0.2518 0.0083 1.0000\n Th Th2 1.0000 0.9262 0.2518 0.5083 1.0000\n Th Th3 1.0000 0.4262 0.7482 0.9917 1.0000\n Th Th4 1.0000 0.0738 0.7482 0.4917 1.0000\n Th Th5 1.0000 0.5178 0.0021 0.3205 1.0000\n Th Th6 1.0000 0.0178 0.9979 0.1795 1.0000\n Th Th7 1.0000 0.4822 0.9979 0.6795 1.0000\n Th Th8 1.0000 0.9822 0.0021 0.8205 1.0000\n Se Se1 1.0000 0.8396 0.9575 0.6014 1.0000\n Se Se2 1.0000 0.8283 0.7750 0.3149 1.0000\n Se Se3 1.0000 0.6717 0.7750 0.8149 1.0000\n Se Se4 1.0000 0.1717 0.2250 0.6851 1.0000\n Se Se5 1.0000 0.5429 0.2218 0.5017 1.0000\n Se Se6 1.0000 0.0429 0.7782 0.9983 1.0000\n Se Se7 1.0000 0.4571 0.7782 0.4983 1.0000\n Se Se8 1.0000 0.9571 0.2218 0.0017 1.0000\n Se Se9 1.0000 0.1973 0.7644 0.7167 1.0000\n Se Se10 1.0000 0.6973 0.2356 0.7833 1.0000\n Se Se11 1.0000 0.8027 0.2356 0.2833 1.0000\n Se Se12 1.0000 0.6604 0.9575 0.1014 1.0000\n Se Se13 1.0000 0.8284 0.5409 0.5892 1.0000\n Se Se14 1.0000 0.3284 0.4591 0.9108 1.0000\n Se Se15 1.0000 0.1716 0.4591 0.4108 1.0000\n Se Se16 1.0000 0.6716 0.5409 0.0892 1.0000\n Se Se17 1.0000 0.3027 0.7644 0.2167 1.0000\n Se Se18 1.0000 0.3396 0.0425 0.8986 1.0000\n Se Se19 1.0000 0.1604 0.0425 0.3986 1.0000\n Se Se20 1.0000 0.3283 0.2250 0.1851 1.0000\n In In1 1.0000 0.0245 0.7916 0.1773 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 14 and 17 that are 6.0700 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_RbEr2Cu3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbEr2Cu3S5\n_chemical_formula_sum 'Rb2 Er4 Cu6 S10'\n_cell_volume 449.6486\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5655 0.4345 0.7500 1\n Rb Rb1 1 0.4345 0.5655 0.2500 1\n Er Er2 1 0.3079 0.6921 0.5929 1\n Er Er3 1 0.6921 0.3079 0.4071 1\n Er Er4 1 0.3079 0.6921 0.9071 1\n Er Er5 1 0.6921 0.3079 0.0929 1\n Cu Cu6 1 0.0840 0.9160 0.9634 1\n Cu Cu7 1 0.9160 0.0840 0.0366 1\n Cu Cu8 1 0.9160 0.0840 0.4634 1\n Cu Cu9 1 0.8453 0.1547 0.7500 1\n Cu Cu10 1 0.1547 0.8453 0.2500 1\n Cu Cu11 1 0.0840 0.9160 0.5366 1\n S S12 1 0.6683 0.3317 0.5694 1\n S S13 1 0.3317 0.6683 0.4306 1\n S S14 1 0.3317 0.6683 0.0694 1\n S S15 1 0.6683 0.3317 0.9306 1\n S S16 1 0.7382 0.2618 0.2500 1\n S S17 1 0.2618 0.7382 0.7500 1\n S S18 1 0.0619 0.9381 0.1133 1\n S S19 1 0.0619 0.9381 0.3867 1\n S S20 1 0.9381 0.0619 0.8867 1\n S S21 1 0.9381 0.0619 0.6133 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Er4Cu6S10Ca\n_chemical_formula_sum \"Rb2 Er4 Cu6 S10 Ca1\"\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5655 0.4345 0.7500 1.0000\n Rb Rb2 1.0000 0.4345 0.5655 0.2500 1.0000\n Er Er1 1.0000 0.3079 0.6921 0.5929 1.0000\n Er Er2 1.0000 0.6921 0.3079 0.4071 1.0000\n Er Er3 1.0000 0.3079 0.6921 0.9071 1.0000\n Er Er4 1.0000 0.6921 0.3079 0.0929 1.0000\n Cu Cu1 1.0000 0.0840 0.9160 0.9634 1.0000\n Cu Cu2 1.0000 0.9160 0.0840 0.0366 1.0000\n Cu Cu3 1.0000 0.9160 0.0840 0.4634 1.0000\n Cu Cu4 1.0000 0.8453 0.1547 0.7500 1.0000\n Cu Cu5 1.0000 0.1547 0.8453 0.2500 1.0000\n Cu Cu6 1.0000 0.0840 0.9160 0.5366 1.0000\n S S1 1.0000 0.6683 0.3317 0.5694 1.0000\n S S2 1.0000 0.3317 0.6683 0.4306 1.0000\n S S3 1.0000 0.3317 0.6683 0.0694 1.0000\n S S4 1.0000 0.6683 0.3317 0.9306 1.0000\n S S5 1.0000 0.7382 0.2618 0.2500 1.0000\n S S6 1.0000 0.2618 0.7382 0.7500 1.0000\n S S7 1.0000 0.0619 0.9381 0.1133 1.0000\n S S8 1.0000 0.0619 0.9381 0.3867 1.0000\n S S9 1.0000 0.9381 0.0619 0.8867 1.0000\n S S10 1.0000 0.9381 0.0619 0.6133 1.0000\n Ca Ca1 1.0000 0.2939 0.7061 0.4377 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 27 and 23 that are 3.8600 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2SnS3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SnS3F2\n_chemical_formula_sum 'Sr8 Sn4 S12 F8'\n_cell_volume 693.0164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2469 0.4977 0.0737 1\n Sr Sr1 1 0.7469 0.0023 0.4263 1\n Sr Sr2 1 0.2531 0.9977 0.9263 1\n Sr Sr3 1 0.7531 0.5023 0.5737 1\n Sr Sr4 1 0.2469 0.4977 0.4263 1\n Sr Sr5 1 0.7469 0.0023 0.0737 1\n Sr Sr6 1 0.2531 0.9977 0.5737 1\n Sr Sr7 1 0.7531 0.5023 0.9263 1\n Sn Sn8 1 0.8430 0.4256 0.2500 1\n Sn Sn9 1 0.3430 0.0744 0.2500 1\n Sn Sn10 1 0.6570 0.9256 0.7500 1\n Sn Sn11 1 0.1570 0.5744 0.7500 1\n S S12 1 0.7435 0.5139 0.3669 1\n S S13 1 0.2435 0.9861 0.1331 1\n S S14 1 0.7565 0.0139 0.6331 1\n S S15 1 0.2565 0.4861 0.8669 1\n S S16 1 0.2513 0.4764 0.2500 1\n S S17 1 0.7513 0.0236 0.2500 1\n S S18 1 0.2487 0.9764 0.7500 1\n S S19 1 0.7487 0.5236 0.7500 1\n S S20 1 0.7435 0.5139 0.1331 1\n S S21 1 0.2435 0.9861 0.3669 1\n S S22 1 0.7565 0.0139 0.8669 1\n S S23 1 0.2565 0.4861 0.6331 1\n F F24 1 0.5009 0.7477 0.4998 1\n F F25 1 0.0009 0.7523 0.0002 1\n F F26 1 0.9991 0.2477 0.5002 1\n F F27 1 0.4991 0.2523 0.9998 1\n F F28 1 0.4991 0.2523 0.5002 1\n F F29 1 0.9991 0.2477 0.9998 1\n F F30 1 0.0009 0.7523 0.4998 1\n F F31 1 0.5009 0.7477 0.0002 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Sn4S12F8Lu\n_chemical_formula_sum \"Sr8 Sn4 S12 F8 Lu1\"\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2469 0.4977 0.0737 1.0000\n Sr Sr2 1.0000 0.7469 0.0023 0.4263 1.0000\n Sr Sr3 1.0000 0.2531 0.9977 0.9263 1.0000\n Sr Sr4 1.0000 0.7531 0.5023 0.5737 1.0000\n Sr Sr5 1.0000 0.2469 0.4977 0.4263 1.0000\n Sr Sr6 1.0000 0.7469 0.0023 0.0737 1.0000\n Sr Sr7 1.0000 0.2531 0.9977 0.5737 1.0000\n Sr Sr8 1.0000 0.7531 0.5023 0.9263 1.0000\n Sn Sn1 1.0000 0.8430 0.4256 0.2500 1.0000\n Sn Sn2 1.0000 0.3430 0.0744 0.2500 1.0000\n Sn Sn3 1.0000 0.6570 0.9256 0.7500 1.0000\n Sn Sn4 1.0000 0.1570 0.5744 0.7500 1.0000\n S S1 1.0000 0.7435 0.5139 0.3669 1.0000\n S S2 1.0000 0.2435 0.9861 0.1331 1.0000\n S S3 1.0000 0.7565 0.0139 0.6331 1.0000\n S S4 1.0000 0.2565 0.4861 0.8669 1.0000\n S S5 1.0000 0.2513 0.4764 0.2500 1.0000\n S S6 1.0000 0.7513 0.0236 0.2500 1.0000\n S S7 1.0000 0.2487 0.9764 0.7500 1.0000\n S S8 1.0000 0.7487 0.5236 0.7500 1.0000\n S S9 1.0000 0.7435 0.5139 0.1331 1.0000\n S S10 1.0000 0.2435 0.9861 0.3669 1.0000\n S S11 1.0000 0.7565 0.0139 0.8669 1.0000\n S S12 1.0000 0.2565 0.4861 0.6331 1.0000\n F F1 1.0000 0.5009 0.7477 0.4998 1.0000\n F F2 1.0000 0.0009 0.7523 0.0002 1.0000\n F F3 1.0000 0.9991 0.2477 0.5002 1.0000\n F F4 1.0000 0.4991 0.2523 0.9998 1.0000\n F F5 1.0000 0.4991 0.2523 0.5002 1.0000\n F F6 1.0000 0.9991 0.2477 0.9998 1.0000\n F F7 1.0000 0.0009 0.7523 0.4998 1.0000\n F F8 1.0000 0.5009 0.7477 0.0002 1.0000\n Lu Lu1 1.0000 0.3706 0.3761 0.8056 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 22 and 11 that are 2.5200 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_CsPr(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPr(PO3)4\n_chemical_formula_sum 'Cs2 Pr2 P8 O24'\n_cell_volume 575.7145\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.6702 0.1746 0.3321 1\n Cs Cs1 1 0.3298 0.8254 0.8321 1\n Pr Pr2 1 0.7984 0.6976 0.4956 1\n Pr Pr3 1 0.2016 0.3024 0.9956 1\n P P4 1 0.6455 0.5436 0.8692 1\n P P5 1 0.3545 0.4564 0.3692 1\n P P6 1 0.0602 0.3742 0.6041 1\n P P7 1 0.9398 0.6258 0.1041 1\n P P8 1 0.3065 0.7731 0.4230 1\n P P9 1 0.6935 0.2269 0.9230 1\n P P10 1 0.0838 0.9297 0.2216 1\n P P11 1 0.9162 0.0703 0.7216 1\n O O12 1 0.8477 0.5941 0.2469 1\n O O13 1 0.1523 0.4059 0.7469 1\n O O14 1 0.2097 0.3618 0.4797 1\n O O15 1 0.7903 0.6382 0.9797 1\n O O16 1 0.2750 0.6122 0.3388 1\n O O17 1 0.7250 0.3878 0.8388 1\n O O18 1 0.5399 0.4906 0.4428 1\n O O19 1 0.4601 0.5094 0.9428 1\n O O20 1 0.5074 0.8168 0.4667 1\n O O21 1 0.4926 0.1832 0.9667 1\n O O22 1 0.0451 0.8015 0.0980 1\n O O23 1 0.9549 0.1985 0.5980 1\n O O24 1 0.0746 0.0896 0.8269 1\n O O25 1 0.9254 0.9104 0.3269 1\n O O26 1 0.1426 0.0778 0.1490 1\n O O27 1 0.8574 0.9222 0.6490 1\n O O28 1 0.9233 0.4693 0.5505 1\n O O29 1 0.0767 0.5307 0.0505 1\n O O30 1 0.7271 0.1126 0.7953 1\n O O31 1 0.2729 0.8874 0.2953 1\n O O32 1 0.3406 0.3673 0.2332 1\n O O33 1 0.6594 0.6327 0.7332 1\n O O34 1 0.8448 0.2322 0.0334 1\n O O35 1 0.1552 0.7678 0.5334 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Pr2P8O24Pd\n_chemical_formula_sum \"Cs2 Pr2 P8 O24 Pd1\"\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.6702 0.1746 0.3321 1.0000\n Cs Cs2 1.0000 0.3298 0.8254 0.8321 1.0000\n Pr Pr1 1.0000 0.7984 0.6976 0.4956 1.0000\n Pr Pr2 1.0000 0.2016 0.3024 0.9956 1.0000\n P P1 1.0000 0.6455 0.5436 0.8692 1.0000\n P P2 1.0000 0.3545 0.4564 0.3692 1.0000\n P P3 1.0000 0.0602 0.3742 0.6041 1.0000\n P P4 1.0000 0.9398 0.6258 0.1041 1.0000\n P P5 1.0000 0.3065 0.7731 0.4230 1.0000\n P P6 1.0000 0.6935 0.2269 0.9230 1.0000\n P P7 1.0000 0.0838 0.9297 0.2216 1.0000\n P P8 1.0000 0.9162 0.0703 0.7216 1.0000\n O O1 1.0000 0.8477 0.5941 0.2469 1.0000\n O O2 1.0000 0.1523 0.4059 0.7469 1.0000\n O O3 1.0000 0.2097 0.3618 0.4797 1.0000\n O O4 1.0000 0.7903 0.6382 0.9797 1.0000\n O O5 1.0000 0.2750 0.6122 0.3388 1.0000\n O O6 1.0000 0.7250 0.3878 0.8388 1.0000\n O O7 1.0000 0.5399 0.4906 0.4428 1.0000\n O O8 1.0000 0.4601 0.5094 0.9428 1.0000\n O O9 1.0000 0.5074 0.8168 0.4667 1.0000\n O O10 1.0000 0.4926 0.1832 0.9667 1.0000\n O O11 1.0000 0.0451 0.8015 0.0980 1.0000\n O O12 1.0000 0.9549 0.1985 0.5980 1.0000\n O O13 1.0000 0.0746 0.0896 0.8269 1.0000\n O O14 1.0000 0.9254 0.9104 0.3269 1.0000\n O O15 1.0000 0.1426 0.0778 0.1490 1.0000\n O O16 1.0000 0.8574 0.9222 0.6490 1.0000\n O O17 1.0000 0.9233 0.4693 0.5505 1.0000\n O O18 1.0000 0.0767 0.5307 0.0505 1.0000\n O O19 1.0000 0.7271 0.1126 0.7953 1.0000\n O O20 1.0000 0.2729 0.8874 0.2953 1.0000\n O O21 1.0000 0.3406 0.3673 0.2332 1.0000\n O O22 1.0000 0.6594 0.6327 0.7332 1.0000\n O O23 1.0000 0.8448 0.2322 0.0334 1.0000\n O O24 1.0000 0.1552 0.7678 0.5334 1.0000\n Pd Pd1 1.0000 0.2400 0.6379 0.2375 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 23 and 13 that are 1.7000 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_KTb3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTb3F10\n_chemical_formula_sum 'K2 Tb6 F20'\n_cell_volume 387.7626\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.2500 0.2500 1\n K K1 1 0.7500 0.7500 0.7500 1\n Tb Tb2 1 0.7601 0.7601 0.2399 1\n Tb Tb3 1 0.7601 0.2399 0.2399 1\n Tb Tb4 1 0.2399 0.7601 0.7601 1\n Tb Tb5 1 0.2399 0.7601 0.2399 1\n Tb Tb6 1 0.2399 0.2399 0.7601 1\n Tb Tb7 1 0.7601 0.2399 0.7601 1\n F F8 1 0.8878 0.8879 0.8879 1\n F F9 1 0.6634 0.1122 0.1122 1\n F F10 1 0.1122 0.1121 0.6636 1\n F F11 1 0.1122 0.6636 0.1121 1\n F F12 1 0.8878 0.8879 0.3364 1\n F F13 1 0.8878 0.3364 0.8879 1\n F F14 1 0.3366 0.8878 0.8878 1\n F F15 1 0.1122 0.1121 0.1121 1\n F F16 1 0.5000 0.1678 0.5000 1\n F F17 1 0.1680 0.4999 0.4999 1\n F F18 1 0.5000 0.1678 0.8321 1\n F F19 1 0.8320 0.5001 0.1679 1\n F F20 1 0.1680 0.4999 0.8321 1\n F F21 1 0.5000 0.5000 0.1679 1\n F F22 1 0.8320 0.1679 0.5001 1\n F F23 1 0.5000 0.8322 0.1679 1\n F F24 1 0.5000 0.5000 0.8321 1\n F F25 1 0.1680 0.8321 0.4999 1\n F F26 1 0.8320 0.5001 0.5001 1\n F F27 1 0.5000 0.8322 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural K2Tb6F20Ar\n_chemical_formula_sum \"K2 Tb6 F20 Ar1\"\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2500 0.2500 0.2500 1.0000\n K K2 1.0000 0.7500 0.7500 0.7500 1.0000\n Tb Tb1 1.0000 0.7601 0.7601 0.2399 1.0000\n Tb Tb2 1.0000 0.7601 0.2399 0.2399 1.0000\n Tb Tb3 1.0000 0.2399 0.7601 0.7601 1.0000\n Tb Tb4 1.0000 0.2399 0.7601 0.2399 1.0000\n Tb Tb5 1.0000 0.2399 0.2399 0.7601 1.0000\n Tb Tb6 1.0000 0.7601 0.2399 0.7601 1.0000\n F F1 1.0000 0.8878 0.8879 0.8879 1.0000\n F F2 1.0000 0.6634 0.1122 0.1122 1.0000\n F F3 1.0000 0.1122 0.1121 0.6636 1.0000\n F F4 1.0000 0.1122 0.6636 0.1121 1.0000\n F F5 1.0000 0.8878 0.8879 0.3364 1.0000\n F F6 1.0000 0.8878 0.3364 0.8879 1.0000\n F F7 1.0000 0.3366 0.8878 0.8878 1.0000\n F F8 1.0000 0.1122 0.1121 0.1121 1.0000\n F F9 1.0000 0.5000 0.1678 0.5000 1.0000\n F F10 1.0000 0.1680 0.4999 0.4999 1.0000\n F F11 1.0000 0.5000 0.1678 0.8321 1.0000\n F F12 1.0000 0.8320 0.5001 0.1679 1.0000\n F F13 1.0000 0.1680 0.4999 0.8321 1.0000\n F F14 1.0000 0.5000 0.5000 0.1679 1.0000\n F F15 1.0000 0.8320 0.1679 0.5001 1.0000\n F F16 1.0000 0.5000 0.8322 0.1679 1.0000\n F F17 1.0000 0.5000 0.5000 0.8321 1.0000\n F F18 1.0000 0.1680 0.8321 0.4999 1.0000\n F F19 1.0000 0.8320 0.5001 0.5001 1.0000\n F F20 1.0000 0.5000 0.8322 0.5000 1.0000\n Ar Ar1 1.0000 0.6001 0.7042 0.3537 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 11 and 16 that are 5.2700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Tm3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3Sb\n_chemical_formula_sum 'Tm24 Sb8'\n_cell_volume 902.5701\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.2667 0.4242 0.5356 1\n Tm Tm1 1 0.7667 0.4644 0.9242 1\n Tm Tm2 1 0.7667 0.0356 0.5758 1\n Tm Tm3 1 0.2667 0.0758 0.9644 1\n Tm Tm4 1 0.7333 0.5758 0.4644 1\n Tm Tm5 1 0.2333 0.5356 0.0758 1\n Tm Tm6 1 0.2333 0.9644 0.4242 1\n Tm Tm7 1 0.7333 0.9242 0.0356 1\n Tm Tm8 1 0.9628 0.3952 0.2812 1\n Tm Tm9 1 0.4628 0.7188 0.8952 1\n Tm Tm10 1 0.4628 0.7812 0.6048 1\n Tm Tm11 1 0.9628 0.1048 0.2188 1\n Tm Tm12 1 0.0372 0.6048 0.7188 1\n Tm Tm13 1 0.5372 0.2812 0.1048 1\n Tm Tm14 1 0.5372 0.2188 0.3952 1\n Tm Tm15 1 0.0372 0.8952 0.7812 1\n Tm Tm16 1 0.7876 0.1668 0.8587 1\n Tm Tm17 1 0.2876 0.1413 0.6668 1\n Tm Tm18 1 0.2876 0.3587 0.8332 1\n Tm Tm19 1 0.7876 0.3332 0.6413 1\n Tm Tm20 1 0.2124 0.8332 0.1413 1\n Tm Tm21 1 0.7124 0.8587 0.3332 1\n Tm Tm22 1 0.7124 0.6413 0.1668 1\n Tm Tm23 1 0.2124 0.6668 0.3587 1\n Sb Sb24 1 0.0407 0.2929 0.0505 1\n Sb Sb25 1 0.5407 0.9494 0.7929 1\n Sb Sb26 1 0.5407 0.5505 0.7071 1\n Sb Sb27 1 0.0407 0.2071 0.4494 1\n Sb Sb28 1 0.9593 0.7071 0.9495 1\n Sb Sb29 1 0.4593 0.0506 0.2071 1\n Sb Sb30 1 0.4593 0.4495 0.2929 1\n Sb Sb31 1 0.9593 0.7929 0.5506 1\n", + "output": "data_image0\n_chemical_formula_structural Tm24Sb8He\n_chemical_formula_sum \"Tm24 Sb8 He1\"\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.2667 0.4242 0.5356 1.0000\n Tm Tm2 1.0000 0.7667 0.4644 0.9242 1.0000\n Tm Tm3 1.0000 0.7667 0.0356 0.5758 1.0000\n Tm Tm4 1.0000 0.2667 0.0758 0.9644 1.0000\n Tm Tm5 1.0000 0.7333 0.5758 0.4644 1.0000\n Tm Tm6 1.0000 0.2333 0.5356 0.0758 1.0000\n Tm Tm7 1.0000 0.2333 0.9644 0.4242 1.0000\n Tm Tm8 1.0000 0.7333 0.9242 0.0356 1.0000\n Tm Tm9 1.0000 0.9628 0.3952 0.2812 1.0000\n Tm Tm10 1.0000 0.4628 0.7188 0.8952 1.0000\n Tm Tm11 1.0000 0.4628 0.7812 0.6048 1.0000\n Tm Tm12 1.0000 0.9628 0.1048 0.2188 1.0000\n Tm Tm13 1.0000 0.0372 0.6048 0.7188 1.0000\n Tm Tm14 1.0000 0.5372 0.2812 0.1048 1.0000\n Tm Tm15 1.0000 0.5372 0.2188 0.3952 1.0000\n Tm Tm16 1.0000 0.0372 0.8952 0.7812 1.0000\n Tm Tm17 1.0000 0.7876 0.1668 0.8587 1.0000\n Tm Tm18 1.0000 0.2876 0.1413 0.6668 1.0000\n Tm Tm19 1.0000 0.2876 0.3587 0.8332 1.0000\n Tm Tm20 1.0000 0.7876 0.3332 0.6413 1.0000\n Tm Tm21 1.0000 0.2124 0.8332 0.1413 1.0000\n Tm Tm22 1.0000 0.7124 0.8587 0.3332 1.0000\n Tm Tm23 1.0000 0.7124 0.6413 0.1668 1.0000\n Tm Tm24 1.0000 0.2124 0.6668 0.3587 1.0000\n Sb Sb1 1.0000 0.0407 0.2929 0.0505 1.0000\n Sb Sb2 1.0000 0.5407 0.9494 0.7929 1.0000\n Sb Sb3 1.0000 0.5407 0.5505 0.7071 1.0000\n Sb Sb4 1.0000 0.0407 0.2071 0.4494 1.0000\n Sb Sb5 1.0000 0.9593 0.7071 0.9495 1.0000\n Sb Sb6 1.0000 0.4593 0.0506 0.2071 1.0000\n Sb Sb7 1.0000 0.4593 0.4495 0.2929 1.0000\n Sb Sb8 1.0000 0.9593 0.7929 0.5506 1.0000\n He He1 1.0000 0.8458 0.1462 0.6459 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 5 and 18 that are 3.0600 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_SrMgP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgP2O7\n_chemical_formula_sum 'Sr4 Mg4 P8 O28'\n_cell_volume 583.3164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1643 0.5097 0.7779 1\n Sr Sr1 1 0.6643 0.4903 0.7221 1\n Sr Sr2 1 0.8357 0.4903 0.2221 1\n Sr Sr3 1 0.3357 0.5097 0.2779 1\n Mg Mg4 1 0.3495 0.2148 0.6073 1\n Mg Mg5 1 0.1505 0.2148 0.1073 1\n Mg Mg6 1 0.6505 0.7852 0.3927 1\n Mg Mg7 1 0.8495 0.7852 0.8927 1\n P P8 1 0.9655 0.0758 0.6698 1\n P P9 1 0.2016 0.8326 0.9790 1\n P P10 1 0.5345 0.0758 0.1698 1\n P P11 1 0.0345 0.9242 0.3302 1\n P P12 1 0.7984 0.1674 0.0210 1\n P P13 1 0.2984 0.8326 0.4790 1\n P P14 1 0.7016 0.1674 0.5210 1\n P P15 1 0.4655 0.9242 0.8302 1\n O O16 1 0.0956 0.7695 0.9005 1\n O O17 1 0.5956 0.2305 0.5995 1\n O O18 1 0.9044 0.2305 0.0995 1\n O O19 1 0.4044 0.7695 0.4005 1\n O O20 1 0.1701 0.1155 0.9774 1\n O O21 1 0.6701 0.8845 0.5226 1\n O O22 1 0.8299 0.8845 0.0226 1\n O O23 1 0.3299 0.1155 0.4774 1\n O O24 1 0.1953 0.6060 0.0858 1\n O O25 1 0.6953 0.3940 0.4142 1\n O O26 1 0.8047 0.3940 0.9142 1\n O O27 1 0.3047 0.6060 0.5858 1\n O O28 1 0.3846 0.1895 0.7623 1\n O O29 1 0.8846 0.8105 0.7377 1\n O O30 1 0.6154 0.8105 0.2377 1\n O O31 1 0.1154 0.1895 0.2623 1\n O O32 1 0.1143 0.8242 0.4437 1\n O O33 1 0.6143 0.1758 0.0563 1\n O O34 1 0.8857 0.1758 0.5563 1\n O O35 1 0.3857 0.8242 0.9437 1\n O O36 1 0.8595 0.9756 0.3453 1\n O O37 1 0.3595 0.0244 0.1547 1\n O O38 1 0.1405 0.0244 0.6547 1\n O O39 1 0.6405 0.9756 0.8453 1\n O O40 1 0.0612 0.7067 0.2859 1\n O O41 1 0.5612 0.2933 0.2141 1\n O O42 1 0.9388 0.2933 0.7141 1\n O O43 1 0.4388 0.7067 0.7859 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Mg4P8O28I\n_chemical_formula_sum \"Sr4 Mg4 P8 O28 I1\"\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1643 0.5097 0.7779 1.0000\n Sr Sr2 1.0000 0.6643 0.4903 0.7221 1.0000\n Sr Sr3 1.0000 0.8357 0.4903 0.2221 1.0000\n Sr Sr4 1.0000 0.3357 0.5097 0.2779 1.0000\n Mg Mg1 1.0000 0.3495 0.2148 0.6073 1.0000\n Mg Mg2 1.0000 0.1505 0.2148 0.1073 1.0000\n Mg Mg3 1.0000 0.6505 0.7852 0.3927 1.0000\n Mg Mg4 1.0000 0.8495 0.7852 0.8927 1.0000\n P P1 1.0000 0.9655 0.0758 0.6698 1.0000\n P P2 1.0000 0.2016 0.8326 0.9790 1.0000\n P P3 1.0000 0.5345 0.0758 0.1698 1.0000\n P P4 1.0000 0.0345 0.9242 0.3302 1.0000\n P P5 1.0000 0.7984 0.1674 0.0210 1.0000\n P P6 1.0000 0.2984 0.8326 0.4790 1.0000\n P P7 1.0000 0.7016 0.1674 0.5210 1.0000\n P P8 1.0000 0.4655 0.9242 0.8302 1.0000\n O O1 1.0000 0.0956 0.7695 0.9005 1.0000\n O O2 1.0000 0.5956 0.2305 0.5995 1.0000\n O O3 1.0000 0.9044 0.2305 0.0995 1.0000\n O O4 1.0000 0.4044 0.7695 0.4005 1.0000\n O O5 1.0000 0.1701 0.1155 0.9774 1.0000\n O O6 1.0000 0.6701 0.8845 0.5226 1.0000\n O O7 1.0000 0.8299 0.8845 0.0226 1.0000\n O O8 1.0000 0.3299 0.1155 0.4774 1.0000\n O O9 1.0000 0.1953 0.6060 0.0858 1.0000\n O O10 1.0000 0.6953 0.3940 0.4142 1.0000\n O O11 1.0000 0.8047 0.3940 0.9142 1.0000\n O O12 1.0000 0.3047 0.6060 0.5858 1.0000\n O O13 1.0000 0.3846 0.1895 0.7623 1.0000\n O O14 1.0000 0.8846 0.8105 0.7377 1.0000\n O O15 1.0000 0.6154 0.8105 0.2377 1.0000\n O O16 1.0000 0.1154 0.1895 0.2623 1.0000\n O O17 1.0000 0.1143 0.8242 0.4437 1.0000\n O O18 1.0000 0.6143 0.1758 0.0563 1.0000\n O O19 1.0000 0.8857 0.1758 0.5563 1.0000\n O O20 1.0000 0.3857 0.8242 0.9437 1.0000\n O O21 1.0000 0.8595 0.9756 0.3453 1.0000\n O O22 1.0000 0.3595 0.0244 0.1547 1.0000\n O O23 1.0000 0.1405 0.0244 0.6547 1.0000\n O O24 1.0000 0.6405 0.9756 0.8453 1.0000\n O O25 1.0000 0.0612 0.7067 0.2859 1.0000\n O O26 1.0000 0.5612 0.2933 0.2141 1.0000\n O O27 1.0000 0.9388 0.2933 0.7141 1.0000\n O O28 1.0000 0.4388 0.7067 0.7859 1.0000\n I I1 1.0000 0.5149 0.2224 0.1035 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 11 and 2 that are 1.9100 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_TbMn2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMn2O5\n_chemical_formula_sum 'Tb4 Mn8 O20'\n_cell_volume 350.9676\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.3625 0.6714 1\n Tb Tb1 1 0.0000 0.6375 0.3286 1\n Tb Tb2 1 0.0000 0.8625 0.8286 1\n Tb Tb3 1 0.0000 0.1375 0.1714 1\n Mn Mn4 1 0.5000 0.0884 0.8495 1\n Mn Mn5 1 0.5000 0.9116 0.1505 1\n Mn Mn6 1 0.5000 0.5884 0.6505 1\n Mn Mn7 1 0.5000 0.4116 0.3495 1\n Mn Mn8 1 0.2545 0.5000 -0.0000 1\n Mn Mn9 1 0.7455 -0.0000 0.5000 1\n Mn Mn10 1 0.7455 0.5000 -0.0000 1\n Mn Mn11 1 0.2545 -0.0000 0.5000 1\n O O12 1 0.2445 0.8953 0.2936 1\n O O13 1 0.2445 0.1047 0.7064 1\n O O14 1 0.7555 0.3953 0.2064 1\n O O15 1 0.7555 0.6047 0.7936 1\n O O16 1 0.7555 0.1047 0.7064 1\n O O17 1 0.7555 0.8953 0.2936 1\n O O18 1 0.2445 0.6047 0.7936 1\n O O19 1 0.2445 0.3953 0.2064 1\n O O20 1 0.5000 0.3467 0.9339 1\n O O21 1 0.5000 0.6533 0.0661 1\n O O22 1 0.5000 0.8467 0.5661 1\n O O23 1 0.5000 0.1533 0.4339 1\n O O24 1 0.2724 -0.0000 -0.0000 1\n O O25 1 0.7276 0.5000 0.5000 1\n O O26 1 0.7276 -0.0000 -0.0000 1\n O O27 1 0.2724 0.5000 0.5000 1\n O O28 1 0.0000 0.1627 0.4444 1\n O O29 1 0.0000 0.8373 0.5556 1\n O O30 1 0.0000 0.6627 0.0556 1\n O O31 1 0.0000 0.3373 0.9444 1\n", + "output": "data_image0\n_chemical_formula_structural Tb4Mn8O20La\n_chemical_formula_sum \"Tb4 Mn8 O20 La1\"\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.3625 0.6714 1.0000\n Tb Tb2 1.0000 0.0000 0.6375 0.3286 1.0000\n Tb Tb3 1.0000 0.0000 0.8625 0.8286 1.0000\n Tb Tb4 1.0000 0.0000 0.1375 0.1714 1.0000\n Mn Mn1 1.0000 0.5000 0.0884 0.8495 1.0000\n Mn Mn2 1.0000 0.5000 0.9116 0.1505 1.0000\n Mn Mn3 1.0000 0.5000 0.5884 0.6505 1.0000\n Mn Mn4 1.0000 0.5000 0.4116 0.3495 1.0000\n Mn Mn5 1.0000 0.2545 0.5000 0.0000 1.0000\n Mn Mn6 1.0000 0.7455 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.7455 0.5000 0.0000 1.0000\n Mn Mn8 1.0000 0.2545 0.0000 0.5000 1.0000\n O O1 1.0000 0.2445 0.8953 0.2936 1.0000\n O O2 1.0000 0.2445 0.1047 0.7064 1.0000\n O O3 1.0000 0.7555 0.3953 0.2064 1.0000\n O O4 1.0000 0.7555 0.6047 0.7936 1.0000\n O O5 1.0000 0.7555 0.1047 0.7064 1.0000\n O O6 1.0000 0.7555 0.8953 0.2936 1.0000\n O O7 1.0000 0.2445 0.6047 0.7936 1.0000\n O O8 1.0000 0.2445 0.3953 0.2064 1.0000\n O O9 1.0000 0.5000 0.3467 0.9339 1.0000\n O O10 1.0000 0.5000 0.6533 0.0661 1.0000\n O O11 1.0000 0.5000 0.8467 0.5661 1.0000\n O O12 1.0000 0.5000 0.1533 0.4339 1.0000\n O O13 1.0000 0.2724 0.0000 0.0000 1.0000\n O O14 1.0000 0.7276 0.5000 0.5000 1.0000\n O O15 1.0000 0.7276 0.0000 0.0000 1.0000\n O O16 1.0000 0.2724 0.5000 0.5000 1.0000\n O O17 1.0000 0.0000 0.1627 0.4444 1.0000\n O O18 1.0000 0.0000 0.8373 0.5556 1.0000\n O O19 1.0000 0.0000 0.6627 0.0556 1.0000\n O O20 1.0000 0.0000 0.3373 0.9444 1.0000\n La La1 1.0000 0.1852 0.2349 0.5895 1.0000\n" + }, + { + "action_prompt": "Insert Tc between atoms at indices 14 and 26 that are 2.3000 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2MoS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MoS4\n_chemical_formula_sum 'Rb8 Mo4 S16'\n_cell_volume 864.0736\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.4618 0.3320 1\n Rb Rb1 1 0.2500 0.3457 0.1052 1\n Rb Rb2 1 0.7500 0.6543 0.8948 1\n Rb Rb3 1 0.2500 0.8457 0.3948 1\n Rb Rb4 1 0.2500 0.0382 0.8320 1\n Rb Rb5 1 0.7500 0.9618 0.1680 1\n Rb Rb6 1 0.7500 0.1543 0.6052 1\n Rb Rb7 1 0.2500 0.5382 0.6680 1\n Mo Mo8 1 0.7500 0.7456 0.5734 1\n Mo Mo9 1 0.2500 0.2544 0.4266 1\n Mo Mo10 1 0.7500 0.2456 0.9266 1\n Mo Mo11 1 0.2500 0.7544 0.0734 1\n S S12 1 0.5003 0.1606 0.3556 1\n S S13 1 0.9997 0.1606 0.3556 1\n S S14 1 0.4997 0.8394 0.6444 1\n S S15 1 0.5003 0.6606 0.1444 1\n S S16 1 0.2500 0.9755 0.1053 1\n S S17 1 0.7500 0.0245 0.8947 1\n S S18 1 0.2500 0.4755 0.3947 1\n S S19 1 0.7500 0.5245 0.6053 1\n S S20 1 0.2500 0.7132 0.9018 1\n S S21 1 0.7500 0.2868 0.0982 1\n S S22 1 0.2500 0.2132 0.5982 1\n S S23 1 0.0003 0.8394 0.6444 1\n S S24 1 0.9997 0.6606 0.1444 1\n S S25 1 0.4997 0.3394 0.8556 1\n S S26 1 0.7500 0.7868 0.4018 1\n S S27 1 0.0003 0.3394 0.8556 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8Mo4S16Tc\n_chemical_formula_sum \"Rb8 Mo4 S16 Tc1\"\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.4618 0.3320 1.0000\n Rb Rb2 1.0000 0.2500 0.3457 0.1052 1.0000\n Rb Rb3 1.0000 0.7500 0.6543 0.8948 1.0000\n Rb Rb4 1.0000 0.2500 0.8457 0.3948 1.0000\n Rb Rb5 1.0000 0.2500 0.0382 0.8320 1.0000\n Rb Rb6 1.0000 0.7500 0.9618 0.1680 1.0000\n Rb Rb7 1.0000 0.7500 0.1543 0.6052 1.0000\n Rb Rb8 1.0000 0.2500 0.5382 0.6680 1.0000\n Mo Mo1 1.0000 0.7500 0.7456 0.5734 1.0000\n Mo Mo2 1.0000 0.2500 0.2544 0.4266 1.0000\n Mo Mo3 1.0000 0.7500 0.2456 0.9266 1.0000\n Mo Mo4 1.0000 0.2500 0.7544 0.0734 1.0000\n S S1 1.0000 0.5003 0.1606 0.3556 1.0000\n S S2 1.0000 0.9997 0.1606 0.3556 1.0000\n S S3 1.0000 0.4997 0.8394 0.6444 1.0000\n S S4 1.0000 0.5003 0.6606 0.1444 1.0000\n S S5 1.0000 0.2500 0.9755 0.1053 1.0000\n S S6 1.0000 0.7500 0.0245 0.8947 1.0000\n S S7 1.0000 0.2500 0.4755 0.3947 1.0000\n S S8 1.0000 0.7500 0.5245 0.6053 1.0000\n S S9 1.0000 0.2500 0.7132 0.9018 1.0000\n S S10 1.0000 0.7500 0.2868 0.0982 1.0000\n S S11 1.0000 0.2500 0.2132 0.5982 1.0000\n S S12 1.0000 0.0003 0.8394 0.6444 1.0000\n S S13 1.0000 0.9997 0.6606 0.1444 1.0000\n S S14 1.0000 0.4997 0.3394 0.8556 1.0000\n S S15 1.0000 0.7500 0.7868 0.4018 1.0000\n S S16 1.0000 0.0003 0.3394 0.8556 1.0000\n Tc Tc1 1.0000 0.6616 0.8054 0.4875 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 29 and 9 that are 4.8600 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3YRu2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3YRu2O9\n_chemical_formula_sum 'Ba6 Y2 Ru4 O18'\n_cell_volume 449.9883\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.5946 1\n Ba Ba1 1 0.6667 0.3333 0.0946 1\n Ba Ba2 1 0.6667 0.3333 0.4054 1\n Ba Ba3 1 0.3333 0.6667 0.9054 1\n Ba Ba4 1 0.0000 0.0000 0.7500 1\n Ba Ba5 1 0.0000 0.0000 0.2500 1\n Y Y6 1 0.0000 0.0000 0.0000 1\n Y Y7 1 0.0000 0.0000 0.5000 1\n Ru Ru8 1 0.6667 0.3333 0.6644 1\n Ru Ru9 1 0.3333 0.6667 0.1644 1\n Ru Ru10 1 0.6667 0.3333 0.8356 1\n Ru Ru11 1 0.3333 0.6667 0.3356 1\n O O12 1 0.1762 0.8238 0.0883 1\n O O13 1 0.1762 0.3525 0.0883 1\n O O14 1 0.6475 0.8238 0.0883 1\n O O15 1 0.3525 0.1762 0.5883 1\n O O16 1 0.8238 0.6475 0.9117 1\n O O17 1 0.8238 0.1762 0.5883 1\n O O18 1 0.8238 0.6475 0.5883 1\n O O19 1 0.1762 0.8238 0.4117 1\n O O20 1 0.6475 0.8238 0.4117 1\n O O21 1 0.3525 0.1762 0.9117 1\n O O22 1 0.8238 0.1762 0.9117 1\n O O23 1 0.1762 0.3525 0.4117 1\n O O24 1 0.4901 0.9802 0.2500 1\n O O25 1 0.5099 0.4901 0.7500 1\n O O26 1 0.9802 0.4901 0.7500 1\n O O27 1 0.0198 0.5099 0.2500 1\n O O28 1 0.4901 0.5099 0.2500 1\n O O29 1 0.5099 0.0198 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6Y2Ru4O19\n_chemical_formula_sum \"Ba6 Y2 Ru4 O19\"\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.5946 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.0946 1.0000\n Ba Ba3 1.0000 0.6667 0.3333 0.4054 1.0000\n Ba Ba4 1.0000 0.3333 0.6667 0.9054 1.0000\n Ba Ba5 1.0000 0.0000 0.0000 0.7500 1.0000\n Ba Ba6 1.0000 0.0000 0.0000 0.2500 1.0000\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru1 1.0000 0.6667 0.3333 0.6644 1.0000\n Ru Ru2 1.0000 0.3333 0.6667 0.1644 1.0000\n Ru Ru3 1.0000 0.6667 0.3333 0.8356 1.0000\n Ru Ru4 1.0000 0.3333 0.6667 0.3356 1.0000\n O O1 1.0000 0.1762 0.8238 0.0883 1.0000\n O O2 1.0000 0.1762 0.3525 0.0883 1.0000\n O O3 1.0000 0.6475 0.8238 0.0883 1.0000\n O O4 1.0000 0.3525 0.1762 0.5883 1.0000\n O O5 1.0000 0.8238 0.6475 0.9117 1.0000\n O O6 1.0000 0.8238 0.1762 0.5883 1.0000\n O O7 1.0000 0.8238 0.6475 0.5883 1.0000\n O O8 1.0000 0.1762 0.8238 0.4117 1.0000\n O O9 1.0000 0.6475 0.8238 0.4117 1.0000\n O O10 1.0000 0.3525 0.1762 0.9117 1.0000\n O O11 1.0000 0.8238 0.1762 0.9117 1.0000\n O O12 1.0000 0.1762 0.3525 0.4117 1.0000\n O O13 1.0000 0.4901 0.9802 0.2500 1.0000\n O O14 1.0000 0.5099 0.4901 0.7500 1.0000\n O O15 1.0000 0.9802 0.4901 0.7500 1.0000\n O O16 1.0000 0.0198 0.5099 0.2500 1.0000\n O O17 1.0000 0.4901 0.5099 0.2500 1.0000\n O O18 1.0000 0.5099 0.0198 0.7500 1.0000\n O O19 1.0000 0.4210 0.3455 0.4551 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 15 and 6 that are 2.3100 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2Li(CuO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Li(CuO2)3\n_chemical_formula_sum 'Ba4 Li2 Cu6 O12'\n_cell_volume 343.0894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Ba Ba1 1 0.2500 0.2500 0.2500 1\n Ba Ba2 1 0.2302 0.7698 0.2302 1\n Ba Ba3 1 0.7698 0.2302 0.7698 1\n Li Li4 1 0.6658 0.6658 0.3342 1\n Li Li5 1 0.3342 0.3342 0.6658 1\n Cu Cu6 1 0.9959 0.3101 0.0041 1\n Cu Cu7 1 0.6899 0.0041 0.3101 1\n Cu Cu8 1 0.0041 0.6899 0.9959 1\n Cu Cu9 1 0.3101 0.9959 0.6899 1\n Cu Cu10 1 0.6791 0.3209 0.3209 1\n Cu Cu11 1 0.3209 0.6791 0.6791 1\n O O12 1 0.8972 0.2952 0.3227 1\n O O13 1 0.4848 0.3227 0.2952 1\n O O14 1 0.6773 0.5152 0.1028 1\n O O15 1 0.7048 0.1028 0.5152 1\n O O16 1 0.1028 0.7048 0.6773 1\n O O17 1 0.5152 0.6773 0.7048 1\n O O18 1 0.9216 0.6937 0.3063 1\n O O19 1 0.0784 0.3063 0.6937 1\n O O20 1 0.3227 0.4848 0.8972 1\n O O21 1 0.2952 0.8972 0.4848 1\n O O22 1 0.6937 0.9216 0.0784 1\n O O23 1 0.3063 0.0784 0.9216 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Li2Cu6O12Ir\n_chemical_formula_sum \"Ba4 Li2 Cu6 O12 Ir1\"\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ba Ba2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba3 1.0000 0.2302 0.7698 0.2302 1.0000\n Ba Ba4 1.0000 0.7698 0.2302 0.7698 1.0000\n Li Li1 1.0000 0.6658 0.6658 0.3342 1.0000\n Li Li2 1.0000 0.3342 0.3342 0.6658 1.0000\n Cu Cu1 1.0000 0.9959 0.3101 0.0041 1.0000\n Cu Cu2 1.0000 0.6899 0.0041 0.3101 1.0000\n Cu Cu3 1.0000 0.0041 0.6899 0.9959 1.0000\n Cu Cu4 1.0000 0.3101 0.9959 0.6899 1.0000\n Cu Cu5 1.0000 0.6791 0.3209 0.3209 1.0000\n Cu Cu6 1.0000 0.3209 0.6791 0.6791 1.0000\n O O1 1.0000 0.8972 0.2952 0.3227 1.0000\n O O2 1.0000 0.4848 0.3227 0.2952 1.0000\n O O3 1.0000 0.6773 0.5152 0.1028 1.0000\n O O4 1.0000 0.7048 0.1028 0.5152 1.0000\n O O5 1.0000 0.1028 0.7048 0.6773 1.0000\n O O6 1.0000 0.5152 0.6773 0.7048 1.0000\n O O7 1.0000 0.9216 0.6937 0.3063 1.0000\n O O8 1.0000 0.0784 0.3063 0.6937 1.0000\n O O9 1.0000 0.3227 0.4848 0.8972 1.0000\n O O10 1.0000 0.2952 0.8972 0.4848 1.0000\n O O11 1.0000 0.6937 0.9216 0.0784 1.0000\n O O12 1.0000 0.3063 0.0784 0.9216 1.0000\n Ir Ir1 1.0000 0.8737 0.2231 0.2185 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 6 and 8 that are 0.6500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_NiSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO4\n_chemical_formula_sum 'Ni2 Se2 O8'\n_cell_volume 138.7849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 -0.0000 -0.0000 1\n Ni Ni1 1 0.0000 -0.0000 0.5000 1\n Se Se2 1 0.3513 0.6487 0.7500 1\n Se Se3 1 0.6487 0.3513 0.2500 1\n O O4 1 0.2278 0.2752 0.7500 1\n O O5 1 0.7722 0.7248 0.2500 1\n O O6 1 0.2752 0.2278 0.2500 1\n O O7 1 0.7248 0.7722 0.7500 1\n O O8 1 0.2449 0.7551 0.9707 1\n O O9 1 0.7551 0.2449 0.4707 1\n O O10 1 0.2449 0.7551 0.5293 1\n O O11 1 0.7551 0.2449 0.0293 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2Se2O8At\n_chemical_formula_sum \"Ni2 Se2 O8 At1\"\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.3513 0.6487 0.7500 1.0000\n Se Se2 1.0000 0.6487 0.3513 0.2500 1.0000\n O O1 1.0000 0.2278 0.2752 0.7500 1.0000\n O O2 1.0000 0.7722 0.7248 0.2500 1.0000\n O O3 1.0000 0.2752 0.2278 0.2500 1.0000\n O O4 1.0000 0.7248 0.7722 0.7500 1.0000\n O O5 1.0000 0.2449 0.7551 0.9707 1.0000\n O O6 1.0000 0.7551 0.2449 0.4707 1.0000\n O O7 1.0000 0.2449 0.7551 0.5293 1.0000\n O O8 1.0000 0.7551 0.2449 0.0293 1.0000\n At At1 1.0000 0.2714 0.2933 0.3395 1.0000\n" + }, + { + "action_prompt": "Insert Fm between atoms at indices 12 and 4 that are 3.4600 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Cr2O8\n_chemical_formula_sum 'Sr3 Cr2 O8'\n_cell_volume 180.3158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7968 0.7968 0.7968 1\n Sr Sr1 1 0.2032 0.2032 0.2032 1\n Sr Sr2 1 -0.0000 -0.0000 -0.0000 1\n Cr Cr3 1 0.5939 0.5939 0.5939 1\n Cr Cr4 1 0.4061 0.4061 0.4061 1\n O O5 1 0.2691 0.2691 0.7673 1\n O O6 1 0.2691 0.7673 0.2691 1\n O O7 1 0.7673 0.2691 0.2691 1\n O O8 1 0.2327 0.7309 0.7309 1\n O O9 1 0.7309 0.7309 0.2327 1\n O O10 1 0.3227 0.3227 0.3228 1\n O O11 1 0.7309 0.2327 0.7309 1\n O O12 1 0.6772 0.6772 0.6772 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Cr2O8Fm\n_chemical_formula_sum \"Sr3 Cr2 O8 Fm1\"\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7968 0.7968 0.7968 1.0000\n Sr Sr2 1.0000 0.2032 0.2032 0.2032 1.0000\n Sr Sr3 1.0000 1.0000 1.0000 1.0000 1.0000\n Cr Cr1 1.0000 0.5939 0.5939 0.5939 1.0000\n Cr Cr2 1.0000 0.4061 0.4061 0.4061 1.0000\n O O1 1.0000 0.2691 0.2691 0.7673 1.0000\n O O2 1.0000 0.2691 0.7673 0.2691 1.0000\n O O3 1.0000 0.7673 0.2691 0.2691 1.0000\n O O4 1.0000 0.2327 0.7309 0.7309 1.0000\n O O5 1.0000 0.7309 0.7309 0.2327 1.0000\n O O6 1.0000 0.3227 0.3227 0.3228 1.0000\n O O7 1.0000 0.7309 0.2327 0.7309 1.0000\n O O8 1.0000 0.6772 0.6772 0.6772 1.0000\n Fm Fm1 1.0000 0.5060 0.5060 0.5060 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 9 and 6 that are 2.0300 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.4102\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2427 0.7573 0.2427 1\n O O5 1 0.2427 0.7573 0.7573 1\n O O6 1 0.7573 0.2427 0.2427 1\n O O7 1 0.7573 0.7573 0.2427 1\n O O8 1 0.7573 0.2427 0.7573 1\n O O9 1 0.2427 0.2427 0.7573 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2MgWO6Ra\n_chemical_formula_sum \"Sr2 Mg1 W1 O6 Ra1\"\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr2 1.0000 0.2500 0.2500 0.2500 1.0000\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2427 0.7573 0.2427 1.0000\n O O2 1.0000 0.2427 0.7573 0.7573 1.0000\n O O3 1.0000 0.7573 0.2427 0.2427 1.0000\n O O4 1.0000 0.7573 0.7573 0.2427 1.0000\n O O5 1.0000 0.7573 0.2427 0.7573 1.0000\n O O6 1.0000 0.2427 0.2427 0.7573 1.0000\n Ra Ra1 1.0000 0.5995 0.2427 0.4005 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 6 and 3 that are 1.0200 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_TlV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlV3O8\n_chemical_formula_sum 'Tl2 V6 O16'\n_cell_volume 325.6037\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0254 0.0616 1\n Tl Tl1 1 0.7500 0.9746 0.9384 1\n V V2 1 0.9462 0.4439 0.3150 1\n V V3 1 0.4462 0.5561 0.6850 1\n V V4 1 0.2500 0.0730 0.5745 1\n V V5 1 0.7500 0.9270 0.4255 1\n V V6 1 0.0538 0.5561 0.6850 1\n V V7 1 0.5538 0.4439 0.3150 1\n O O8 1 0.4004 0.8807 0.7309 1\n O O9 1 0.5996 0.1193 0.2691 1\n O O10 1 0.0996 0.8807 0.7309 1\n O O11 1 0.9346 0.4211 0.8344 1\n O O12 1 0.7500 0.1190 0.5751 1\n O O13 1 0.2500 0.8810 0.4249 1\n O O14 1 0.5875 0.6827 0.4943 1\n O O15 1 0.4125 0.3173 0.5057 1\n O O16 1 0.0875 0.3173 0.5057 1\n O O17 1 0.9125 0.6827 0.4943 1\n O O18 1 0.0654 0.5789 0.1656 1\n O O19 1 0.2500 0.4108 0.7564 1\n O O20 1 0.5654 0.4211 0.8344 1\n O O21 1 0.9004 0.1193 0.2691 1\n O O22 1 0.4346 0.5789 0.1656 1\n O O23 1 0.7500 0.5892 0.2436 1\n", + "output": "data_image0\n_chemical_formula_structural Tl2V6O16Th\n_chemical_formula_sum \"Tl2 V6 O16 Th1\"\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0254 0.0616 1.0000\n Tl Tl2 1.0000 0.7500 0.9746 0.9384 1.0000\n V V1 1.0000 0.9462 0.4439 0.3150 1.0000\n V V2 1.0000 0.4462 0.5561 0.6850 1.0000\n V V3 1.0000 0.2500 0.0730 0.5745 1.0000\n V V4 1.0000 0.7500 0.9270 0.4255 1.0000\n V V5 1.0000 0.0538 0.5561 0.6850 1.0000\n V V6 1.0000 0.5538 0.4439 0.3150 1.0000\n O O1 1.0000 0.4004 0.8807 0.7309 1.0000\n O O2 1.0000 0.5996 0.1193 0.2691 1.0000\n O O3 1.0000 0.0996 0.8807 0.7309 1.0000\n O O4 1.0000 0.9346 0.4211 0.8344 1.0000\n O O5 1.0000 0.7500 0.1190 0.5751 1.0000\n O O6 1.0000 0.2500 0.8810 0.4249 1.0000\n O O7 1.0000 0.5875 0.6827 0.4943 1.0000\n O O8 1.0000 0.4125 0.3173 0.5057 1.0000\n O O9 1.0000 0.0875 0.3173 0.5057 1.0000\n O O10 1.0000 0.9125 0.6827 0.4943 1.0000\n O O11 1.0000 0.0654 0.5789 0.1656 1.0000\n O O12 1.0000 0.2500 0.4108 0.7564 1.0000\n O O13 1.0000 0.5654 0.4211 0.8344 1.0000\n O O14 1.0000 0.9004 0.1193 0.2691 1.0000\n O O15 1.0000 0.4346 0.5789 0.1656 1.0000\n O O16 1.0000 0.7500 0.5892 0.2436 1.0000\n Th Th1 1.0000 0.1747 0.5561 0.6850 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 0 and 4 that are 2.0100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3Mn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Mn2O7\n_chemical_formula_sum 'Sr3 Mn2 O7'\n_cell_volume 152.6446\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.0000 1\n Sr Sr1 1 0.3170 0.3170 0.6341 1\n Sr Sr2 1 0.6830 0.6830 0.3659 1\n Mn Mn3 1 0.0973 0.0973 0.1946 1\n Mn Mn4 1 0.9027 0.9027 0.8054 1\n O O5 1 0.9042 0.4042 0.8085 1\n O O6 1 0.4042 0.9042 0.8085 1\n O O7 1 0.0958 0.5958 0.1915 1\n O O8 1 0.5958 0.0958 0.1915 1\n O O9 1 0.8074 0.8074 0.6148 1\n O O10 1 0.0000 0.0000 0.0000 1\n O O11 1 0.1926 0.1926 0.3852 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Mn2O7Zn\n_chemical_formula_sum \"Sr3 Mn2 O7 Zn1\"\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr2 1.0000 0.3170 0.3170 0.6341 1.0000\n Sr Sr3 1.0000 0.6830 0.6830 0.3659 1.0000\n Mn Mn1 1.0000 0.0973 0.0973 0.1946 1.0000\n Mn Mn2 1.0000 0.9027 0.9027 0.8054 1.0000\n O O1 1.0000 0.9042 0.4042 0.8085 1.0000\n O O2 1.0000 0.4042 0.9042 0.8085 1.0000\n O O3 1.0000 0.0958 0.5958 0.1915 1.0000\n O O4 1.0000 0.5958 0.0958 0.1915 1.0000\n O O5 1.0000 0.8074 0.8074 0.6148 1.0000\n O O6 1.0000 0.0000 0.0000 0.0000 1.0000\n O O7 1.0000 0.1926 0.1926 0.3852 1.0000\n Zn Zn1 1.0000 0.5993 0.5993 0.1986 1.0000\n" + }, + { + "action_prompt": "Insert Mg between atoms at indices 5 and 11 that are 3.1200 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3Co2SbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Co2SbO6\n_chemical_formula_sum 'Na3 Co2 Sb1 O6'\n_cell_volume 138.2830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5008 0.5005 0.4994 1\n Na Na1 1 0.8260 0.4999 0.1740 1\n Na Na2 1 0.1731 0.4995 0.8268 1\n Co Co3 1 0.6651 0.0002 0.3331 1\n Co Co4 1 0.3338 0.9999 0.6664 1\n Sb Sb5 1 0.9995 0.9999 0.9993 1\n O O6 1 0.7552 0.2041 0.7537 1\n O O7 1 0.2478 0.7975 0.2474 1\n O O8 1 0.9305 0.7934 0.6151 1\n O O9 1 0.3833 0.2047 0.0678 1\n O O10 1 0.6169 0.7947 0.9321 1\n O O11 1 0.0679 0.2056 0.3848 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Co2SbO6Mg\n_chemical_formula_sum \"Na3 Co2 Sb1 O6 Mg1\"\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5008 0.5005 0.4994 1.0000\n Na Na2 1.0000 0.8261 0.4999 0.1740 1.0000\n Na Na3 1.0000 0.1731 0.4995 0.8268 1.0000\n Co Co1 1.0000 0.6651 0.0002 0.3331 1.0000\n Co Co2 1.0000 0.3338 0.9999 0.6664 1.0000\n Sb Sb1 1.0000 0.9995 0.9999 0.9993 1.0000\n O O1 1.0000 0.7552 0.2041 0.7537 1.0000\n O O2 1.0000 0.2478 0.7975 0.2474 1.0000\n O O3 1.0000 0.9305 0.7934 0.6151 1.0000\n O O4 1.0000 0.3833 0.2047 0.0678 1.0000\n O O5 1.0000 0.6169 0.7947 0.9321 1.0000\n O O6 1.0000 0.0679 0.2056 0.3848 1.0000\n Mg Mg1 1.0000 0.4534 0.5343 0.6391 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 1 and 4 that are 3.6000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2LiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiVO4\n_chemical_formula_sum 'Rb4 Li2 V2 O8'\n_cell_volume 269.6604\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3958 0.6042 0.5493 1\n Rb Rb1 1 0.6042 0.3958 0.0493 1\n Rb Rb2 1 0.0624 0.9376 0.4107 1\n Rb Rb3 1 0.9376 0.0624 0.9107 1\n Li Li4 1 0.2012 0.7988 0.8292 1\n Li Li5 1 0.7988 0.2012 0.3292 1\n V V6 1 0.6911 0.3089 0.6108 1\n V V7 1 0.3089 0.6911 0.1108 1\n O O8 1 0.1145 0.4064 0.2177 1\n O O9 1 0.8855 0.5936 0.7177 1\n O O10 1 0.3654 0.6346 0.9088 1\n O O11 1 0.6346 0.3654 0.4088 1\n O O12 1 0.5936 0.8855 0.2177 1\n O O13 1 0.4064 0.1145 0.7177 1\n O O14 1 0.8370 0.1630 0.5771 1\n O O15 1 0.1630 0.8370 0.0771 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Li2V2O8Er\n_chemical_formula_sum \"Rb4 Li2 V2 O8 Er1\"\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3958 0.6042 0.5493 1.0000\n Rb Rb2 1.0000 0.6042 0.3958 0.0493 1.0000\n Rb Rb3 1.0000 0.0624 0.9376 0.4107 1.0000\n Rb Rb4 1.0000 0.9376 0.0624 0.9107 1.0000\n Li Li1 1.0000 0.2012 0.7988 0.8292 1.0000\n Li Li2 1.0000 0.7988 0.2012 0.3292 1.0000\n V V1 1.0000 0.6911 0.3089 0.6108 1.0000\n V V2 1.0000 0.3089 0.6911 0.1108 1.0000\n O O1 1.0000 0.1145 0.4064 0.2177 1.0000\n O O2 1.0000 0.8855 0.5936 0.7177 1.0000\n O O3 1.0000 0.3654 0.6346 0.9088 1.0000\n O O4 1.0000 0.6346 0.3654 0.4088 1.0000\n O O5 1.0000 0.5936 0.8855 0.2177 1.0000\n O O6 1.0000 0.4064 0.1145 0.7177 1.0000\n O O7 1.0000 0.8370 0.1630 0.5771 1.0000\n O O8 1.0000 0.1630 0.8370 0.0771 1.0000\n Er Er1 1.0000 0.4170 0.5830 0.4117 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 10 and 5 that are 2.3600 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_LaVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVO4\n_chemical_formula_sum 'La2 V2 O8'\n_cell_volume 182.4062\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1250 0.8750 0.2500 1\n La La1 1 0.8750 0.1250 0.7500 1\n V V2 1 0.3750 0.6250 0.7500 1\n V V3 1 0.6250 0.3750 0.2500 1\n O O4 1 0.7923 0.7199 0.4277 1\n O O5 1 0.3646 0.7923 0.5723 1\n O O6 1 0.7199 0.7923 0.9277 1\n O O7 1 0.7923 0.3646 0.0723 1\n O O8 1 0.6354 0.2077 0.4277 1\n O O9 1 0.2077 0.2801 0.5723 1\n O O10 1 0.2077 0.6354 0.9277 1\n O O11 1 0.2801 0.2077 0.0723 1\n", + "output": "data_image0\n_chemical_formula_structural La2V2O8Ca\n_chemical_formula_sum \"La2 V2 O8 Ca1\"\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.1250 0.8750 0.2500 1.0000\n La La2 1.0000 0.8750 0.1250 0.7500 1.0000\n V V1 1.0000 0.3750 0.6250 0.7500 1.0000\n V V2 1.0000 0.6250 0.3750 0.2500 1.0000\n O O1 1.0000 0.7923 0.7199 0.4277 1.0000\n O O2 1.0000 0.3646 0.7923 0.5723 1.0000\n O O3 1.0000 0.7199 0.7923 0.9277 1.0000\n O O4 1.0000 0.7923 0.3646 0.0723 1.0000\n O O5 1.0000 0.6354 0.2077 0.4277 1.0000\n O O6 1.0000 0.2077 0.2801 0.5723 1.0000\n O O7 1.0000 0.2077 0.6354 0.9277 1.0000\n O O8 1.0000 0.2801 0.2077 0.0723 1.0000\n Ca Ca1 1.0000 0.3361 0.7638 0.6368 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 2 and 1 that are 0.8000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_CaWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO4\n_chemical_formula_sum 'Ca2 W2 O8'\n_cell_volume 156.7562\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8751 0.6251 0.2501 1\n Ca Ca1 1 0.1249 0.3749 0.7499 1\n W W2 1 0.3748 0.1248 0.2496 1\n W W3 1 0.6252 0.8752 0.7504 1\n O O4 1 0.5571 0.7199 0.9232 1\n O O5 1 0.8661 0.2032 0.9232 1\n O O6 1 0.4429 0.2801 0.0768 1\n O O7 1 0.1339 0.7968 0.0768 1\n O O8 1 0.2197 0.3655 0.4228 1\n O O9 1 0.7031 0.0573 0.4227 1\n O O10 1 0.7803 0.6345 0.5772 1\n O O11 1 0.2969 0.9427 0.5773 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2W2O8Cd\n_chemical_formula_sum \"Ca2 W2 O8 Cd1\"\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8751 0.6251 0.2501 1.0000\n Ca Ca2 1.0000 0.1249 0.3749 0.7499 1.0000\n W W1 1.0000 0.3748 0.1248 0.2496 1.0000\n W W2 1.0000 0.6252 0.8752 0.7504 1.0000\n O O1 1.0000 0.5571 0.7199 0.9232 1.0000\n O O2 1.0000 0.8661 0.2032 0.9232 1.0000\n O O3 1.0000 0.4429 0.2801 0.0768 1.0000\n O O4 1.0000 0.1339 0.7968 0.0768 1.0000\n O O5 1.0000 0.2197 0.3655 0.4228 1.0000\n O O6 1.0000 0.7031 0.0573 0.4227 1.0000\n O O7 1.0000 0.7803 0.6345 0.5772 1.0000\n O O8 1.0000 0.2969 0.9427 0.5773 1.0000\n Cd Cd1 1.0000 0.3229 0.1767 0.3535 1.0000\n" + }, + { + "action_prompt": "Insert Sb between atoms at indices 0 and 12 that are 0.8100 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_HoFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoFeO3\n_chemical_formula_sum 'Ho4 Fe4 O12'\n_cell_volume 223.9373\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0196 0.9282 0.7500 1\n Ho Ho1 1 0.5196 0.5718 0.2500 1\n Ho Ho2 1 0.4804 0.4282 0.7500 1\n Ho Ho3 1 0.9804 0.0718 0.2500 1\n Fe Fe4 1 0.0000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 -0.0000 0.5000 1\n Fe Fe6 1 0.5000 -0.0000 0.0000 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.6891 0.3076 0.4395 1\n O O9 1 0.1891 0.1924 0.5605 1\n O O10 1 0.8109 0.8076 0.0605 1\n O O11 1 0.3109 0.6924 0.9395 1\n O O12 1 0.3109 0.6924 0.5605 1\n O O13 1 0.8109 0.8076 0.4395 1\n O O14 1 0.1891 0.1924 0.9395 1\n O O15 1 0.6891 0.3076 0.0605 1\n O O16 1 0.1190 0.4561 0.2500 1\n O O17 1 0.6190 0.0439 0.7500 1\n O O18 1 0.3810 0.9561 0.2500 1\n O O19 1 0.8810 0.5439 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ho4Fe4O12Sb\n_chemical_formula_sum \"Ho4 Fe4 O12 Sb1\"\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.0196 0.9282 0.7500 1.0000\n Ho Ho2 1.0000 0.5196 0.5718 0.2500 1.0000\n Ho Ho3 1.0000 0.4804 0.4282 0.7500 1.0000\n Ho Ho4 1.0000 0.9804 0.0718 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6891 0.3076 0.4395 1.0000\n O O2 1.0000 0.1891 0.1924 0.5605 1.0000\n O O3 1.0000 0.8109 0.8076 0.0605 1.0000\n O O4 1.0000 0.3109 0.6924 0.9395 1.0000\n O O5 1.0000 0.3109 0.6924 0.5605 1.0000\n O O6 1.0000 0.8109 0.8076 0.4395 1.0000\n O O7 1.0000 0.1891 0.1924 0.9395 1.0000\n O O8 1.0000 0.6891 0.3076 0.0605 1.0000\n O O9 1.0000 0.1190 0.4561 0.2500 1.0000\n O O10 1.0000 0.6190 0.0439 0.7500 1.0000\n O O11 1.0000 0.3810 0.9561 0.2500 1.0000\n O O12 1.0000 0.8810 0.5439 0.7500 1.0000\n Sb Sb1 1.0000 0.1152 0.8508 0.6878 1.0000\n" + }, + { + "action_prompt": "Insert Pu between atoms at indices 5 and 1 that are 0.8800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_U\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U\n_chemical_formula_sum U16\n_cell_volume 886.8145\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6312 0.3688 0.7500 1\n U U1 1 0.8688 0.1312 0.2500 1\n U U2 1 0.3688 0.6312 0.2500 1\n U U3 1 0.1312 0.8688 0.7500 1\n U U4 1 0.8814 0.1186 0.7500 1\n U U5 1 0.6186 0.3814 0.2500 1\n U U6 1 0.1186 0.8814 0.2500 1\n U U7 1 0.3814 0.6186 0.7500 1\n U U8 1 0.0050 0.4950 0.7646 1\n U U9 1 0.5050 0.9950 0.7354 1\n U U10 1 0.4950 0.0050 0.2646 1\n U U11 1 0.9950 0.5050 0.2354 1\n U U12 1 0.7567 0.7433 0.7381 1\n U U13 1 0.2567 0.2433 0.7619 1\n U U14 1 0.7433 0.7567 0.2381 1\n U U15 1 0.2433 0.2567 0.2619 1\n", + "output": "data_image0\n_chemical_formula_structural U16Pu\n_chemical_formula_sum \"U16 Pu1\"\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.6312 0.3688 0.7500 1.0000\n U U2 1.0000 0.8688 0.1312 0.2500 1.0000\n U U3 1.0000 0.3688 0.6312 0.2500 1.0000\n U U4 1.0000 0.1312 0.8688 0.7500 1.0000\n U U5 1.0000 0.8814 0.1186 0.7500 1.0000\n U U6 1.0000 0.6186 0.3814 0.2500 1.0000\n U U7 1.0000 0.1186 0.8814 0.2500 1.0000\n U U8 1.0000 0.3814 0.6186 0.7500 1.0000\n U U9 1.0000 0.0051 0.4950 0.7646 1.0000\n U U10 1.0000 0.5050 0.9950 0.7354 1.0000\n U U11 1.0000 0.4950 0.0051 0.2646 1.0000\n U U12 1.0000 0.9949 0.5050 0.2354 1.0000\n U U13 1.0000 0.7567 0.7433 0.7381 1.0000\n U U14 1.0000 0.2567 0.2433 0.7619 1.0000\n U U15 1.0000 0.7433 0.7567 0.2381 1.0000\n U U16 1.0000 0.2433 0.2567 0.2619 1.0000\n Pu Pu1 1.0000 0.7000 0.3000 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 1 and 6 that are 0.6600 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_V2Pb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Pb3O8\n_chemical_formula_sum 'V2 Pb3 O8'\n_cell_volume 197.9264\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5897 0.5971 0.2029 1\n V V1 1 0.4029 0.4103 0.7971 1\n Pb Pb2 1 0.1641 0.2812 0.3849 1\n Pb Pb3 1 0.7188 0.8359 0.6151 1\n Pb Pb4 1 0.9926 0.0074 -0.0000 1\n O O5 1 0.6764 0.7771 0.9594 1\n O O6 1 0.2229 0.3236 0.0406 1\n O O7 1 0.7561 0.6523 0.3284 1\n O O8 1 0.3477 0.2439 0.6716 1\n O O9 1 0.6601 0.2585 0.2355 1\n O O10 1 0.3020 0.7512 0.7051 1\n O O11 1 0.2488 0.6980 0.2949 1\n O O12 1 0.7415 0.3399 0.7645 1\n", + "output": "data_image0\n_chemical_formula_structural V2Pb3O8Es\n_chemical_formula_sum \"V2 Pb3 O8 Es1\"\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5897 0.5971 0.2029 1.0000\n V V2 1.0000 0.4029 0.4103 0.7971 1.0000\n Pb Pb1 1.0000 0.1641 0.2812 0.3849 1.0000\n Pb Pb2 1.0000 0.7188 0.8359 0.6151 1.0000\n Pb Pb3 1.0000 0.9926 0.0074 0.0000 1.0000\n O O1 1.0000 0.6764 0.7771 0.9594 1.0000\n O O2 1.0000 0.2229 0.3236 0.0406 1.0000\n O O3 1.0000 0.7561 0.6523 0.3284 1.0000\n O O4 1.0000 0.3477 0.2439 0.6716 1.0000\n O O5 1.0000 0.6601 0.2585 0.2355 1.0000\n O O6 1.0000 0.3020 0.7512 0.7051 1.0000\n O O7 1.0000 0.2488 0.6980 0.2949 1.0000\n O O8 1.0000 0.7415 0.3399 0.7645 1.0000\n Es Es1 1.0000 0.3842 0.4013 0.7185 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 0 and 1 that are 2.4300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2MgAlF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MgAlF7\n_chemical_formula_sum 'Na4 Mg2 Al2 F14'\n_cell_volume 270.2973\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9729 0.4141 0.8870 1\n Na Na1 1 0.0271 0.9141 0.4412 1\n Na Na2 1 0.0000 0.9201 0.9201 1\n Na Na3 1 0.5000 0.4201 0.9201 1\n Mg Mg4 1 0.5019 0.9097 0.9116 1\n Mg Mg5 1 0.4981 0.4097 0.4078 1\n Al Al6 1 0.0000 0.4098 0.4098 1\n Al Al7 1 0.5000 0.9098 0.4098 1\n F F8 1 0.5437 0.2073 0.5251 1\n F F9 1 0.4563 0.9814 0.6636 1\n F F10 1 0.1822 0.7073 0.6636 1\n F F11 1 0.8178 0.4814 0.5251 1\n F F12 1 0.5405 0.8374 0.1549 1\n F F13 1 0.4595 0.6144 0.2969 1\n F F14 1 0.1825 0.3374 0.2969 1\n F F15 1 0.8175 0.1144 0.1549 1\n F F16 1 0.3874 0.1590 0.0464 1\n F F17 1 0.6126 0.6590 0.7715 1\n F F18 1 0.1335 0.3247 0.6306 1\n F F19 1 0.8665 0.4971 0.1912 1\n F F20 1 0.1941 0.8247 0.1912 1\n F F21 1 0.8059 0.9971 0.6306 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Mg2Al2F14I\n_chemical_formula_sum \"Na4 Mg2 Al2 F14 I1\"\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9729 0.4141 0.8870 1.0000\n Na Na2 1.0000 0.0271 0.9141 0.4412 1.0000\n Na Na3 1.0000 0.0000 0.9201 0.9201 1.0000\n Na Na4 1.0000 0.5000 0.4201 0.9201 1.0000\n Mg Mg1 1.0000 0.5019 0.9097 0.9116 1.0000\n Mg Mg2 1.0000 0.4981 0.4097 0.4078 1.0000\n Al Al1 1.0000 1.0000 0.4098 0.4098 1.0000\n Al Al2 1.0000 0.5000 0.9098 0.4098 1.0000\n F F1 1.0000 0.5437 0.2073 0.5251 1.0000\n F F2 1.0000 0.4563 0.9814 0.6636 1.0000\n F F3 1.0000 0.1822 0.7073 0.6636 1.0000\n F F4 1.0000 0.8178 0.4814 0.5251 1.0000\n F F5 1.0000 0.5405 0.8374 0.1549 1.0000\n F F6 1.0000 0.4595 0.6144 0.2969 1.0000\n F F7 1.0000 0.1825 0.3374 0.2969 1.0000\n F F8 1.0000 0.8175 0.1144 0.1549 1.0000\n F F9 1.0000 0.3874 0.1590 0.0464 1.0000\n F F10 1.0000 0.6126 0.6590 0.7715 1.0000\n F F11 1.0000 0.1335 0.3247 0.6306 1.0000\n F F12 1.0000 0.8665 0.4971 0.1912 1.0000\n F F13 1.0000 0.1941 0.8247 0.1912 1.0000\n F F14 1.0000 0.8059 0.9971 0.6306 1.0000\n I I1 1.0000 0.6820 0.5679 0.7499 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 1 and 6 that are 3.7300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_U2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2F9\n_chemical_formula_sum 'U4 F18'\n_cell_volume 300.4938\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0003 0.0007 0.6248 1\n U U1 1 -0.0006 0.6243 -0.0006 1\n U U2 1 0.6246 -0.0005 -0.0000 1\n U U3 1 0.3757 0.3752 0.3747 1\n F F4 1 0.7731 -0.0022 0.7728 1\n F F5 1 0.2248 -0.0001 0.2272 1\n F F6 1 -0.0000 0.2270 0.2249 1\n F F7 1 0.0022 0.7753 0.7751 1\n F F8 1 0.6504 0.6504 0.4142 1\n F F9 1 0.3499 0.7638 -0.0001 1\n F F10 1 0.7640 0.3499 0.0001 1\n F F11 1 -0.0016 0.7639 0.3499 1\n F F12 1 0.5842 0.2347 0.2361 1\n F F13 1 0.2364 0.5860 0.2348 1\n F F14 1 0.7653 0.0012 0.3497 1\n F F15 1 0.3510 0.0020 0.7654 1\n F F16 1 -0.0017 0.3476 0.7635 1\n F F17 1 0.4143 0.6491 0.6507 1\n F F18 1 0.6519 0.4157 0.6506 1\n F F19 1 0.2359 0.2359 0.5862 1\n F F20 1 0.2269 0.2271 -0.0003 1\n F F21 1 0.7730 0.7730 0.0002 1\n", + "output": "data_image0\n_chemical_formula_structural U4F18Pa\n_chemical_formula_sum \"U4 F18 Pa1\"\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0003 0.0007 0.6248 1.0000\n U U2 1.0000 0.9994 0.6243 0.9994 1.0000\n U U3 1.0000 0.6246 0.9995 1.0000 1.0000\n U U4 1.0000 0.3757 0.3752 0.3747 1.0000\n F F1 1.0000 0.7731 0.9978 0.7728 1.0000\n F F2 1.0000 0.2248 0.9999 0.2272 1.0000\n F F3 1.0000 1.0000 0.2270 0.2249 1.0000\n F F4 1.0000 0.0022 0.7753 0.7751 1.0000\n F F5 1.0000 0.6504 0.6504 0.4142 1.0000\n F F6 1.0000 0.3499 0.7638 0.9999 1.0000\n F F7 1.0000 0.7640 0.3499 0.0001 1.0000\n F F8 1.0000 0.9984 0.7639 0.3499 1.0000\n F F9 1.0000 0.5842 0.2347 0.2361 1.0000\n F F10 1.0000 0.2364 0.5860 0.2348 1.0000\n F F11 1.0000 0.7653 0.0012 0.3497 1.0000\n F F12 1.0000 0.3510 0.0020 0.7654 1.0000\n F F13 1.0000 0.9983 0.3476 0.7635 1.0000\n F F14 1.0000 0.4143 0.6491 0.6507 1.0000\n F F15 1.0000 0.6519 0.4157 0.6506 1.0000\n F F16 1.0000 0.2359 0.2359 0.5862 1.0000\n F F17 1.0000 0.2269 0.2271 0.9997 1.0000\n F F18 1.0000 0.7730 0.7730 0.0002 1.0000\n Pa Pa1 1.0000 0.9998 0.3514 0.4675 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 8 and 6 that are 1.2800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_La(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(HO)3\n_chemical_formula_sum 'La2 H6 O6'\n_cell_volume 141.1659\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3391 0.6631 0.2153 1\n La La1 1 0.6731 0.3281 0.7144 1\n H H2 1 0.8686 0.7157 0.1677 1\n H H3 1 0.8652 0.1276 0.2237 1\n H H4 1 0.2810 0.1387 0.2333 1\n H H5 1 0.1431 0.2747 0.7501 1\n H H6 1 0.1468 0.8628 0.6918 1\n H H7 1 0.7311 0.8524 0.6850 1\n O O8 1 0.9243 0.6059 0.2202 1\n O O9 1 0.6979 0.0763 0.2258 1\n O O10 1 0.3957 0.3046 0.2057 1\n O O11 1 0.0884 0.3868 0.7147 1\n O O12 1 0.3141 0.9150 0.7087 1\n O O13 1 0.6179 0.6877 0.7286 1\n", + "output": "data_image0\n_chemical_formula_structural La2H6O6Sc\n_chemical_formula_sum \"La2 H6 O6 Sc1\"\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3391 0.6631 0.2153 1.0000\n La La2 1.0000 0.6731 0.3281 0.7144 1.0000\n H H1 1.0000 0.8686 0.7157 0.1677 1.0000\n H H2 1.0000 0.8652 0.1276 0.2237 1.0000\n H H3 1.0000 0.2810 0.1387 0.2333 1.0000\n H H4 1.0000 0.1431 0.2747 0.7501 1.0000\n H H5 1.0000 0.1468 0.8628 0.6918 1.0000\n H H6 1.0000 0.7311 0.8524 0.6850 1.0000\n O O1 1.0000 0.9243 0.6059 0.2202 1.0000\n O O2 1.0000 0.6979 0.0763 0.2258 1.0000\n O O3 1.0000 0.3957 0.3046 0.2057 1.0000\n O O4 1.0000 0.0884 0.3868 0.7147 1.0000\n O O5 1.0000 0.3141 0.9150 0.7087 1.0000\n O O6 1.0000 0.6179 0.6877 0.7286 1.0000\n Sc Sc1 1.0000 0.7686 0.6573 0.3147 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 8 and 19 that are 3.1500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_NiSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO3\n_chemical_formula_sum 'Ni4 Se4 O12'\n_cell_volume 217.5614\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 -0.0000 0.0000 1\n Ni Ni1 1 1.0000 0.5000 0.0000 1\n Ni Ni2 1 1.0000 0.5000 0.5000 1\n Ni Ni3 1 0.5000 -0.0000 0.5000 1\n Se Se4 1 0.9802 0.0181 0.2500 1\n Se Se5 1 0.4802 0.4819 0.7500 1\n Se Se6 1 0.5198 0.5181 0.2500 1\n Se Se7 1 0.0198 0.9819 0.7500 1\n O O8 1 0.8607 0.1827 0.4261 1\n O O9 1 0.3607 0.3173 0.5739 1\n O O10 1 0.6393 0.6827 0.0739 1\n O O11 1 0.1393 0.8173 0.9261 1\n O O12 1 0.1393 0.8173 0.5739 1\n O O13 1 0.6393 0.6827 0.4261 1\n O O14 1 0.3607 0.3173 0.9261 1\n O O15 1 0.8607 0.1827 0.0739 1\n O O16 1 0.3253 0.0705 0.2500 1\n O O17 1 0.8253 0.4295 0.7500 1\n O O18 1 0.6747 0.9295 0.7500 1\n O O19 1 0.1747 0.5705 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ni4Se4O12Ba\n_chemical_formula_sum \"Ni4 Se4 O12 Ba1\"\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 1.0000 0.5000 0.5000 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.9802 0.0181 0.2500 1.0000\n Se Se2 1.0000 0.4802 0.4819 0.7500 1.0000\n Se Se3 1.0000 0.5198 0.5181 0.2500 1.0000\n Se Se4 1.0000 0.0198 0.9819 0.7500 1.0000\n O O1 1.0000 0.8607 0.1827 0.4261 1.0000\n O O2 1.0000 0.3607 0.3173 0.5739 1.0000\n O O3 1.0000 0.6393 0.6827 0.0739 1.0000\n O O4 1.0000 0.1393 0.8173 0.9261 1.0000\n O O5 1.0000 0.1393 0.8173 0.5739 1.0000\n O O6 1.0000 0.6393 0.6827 0.4261 1.0000\n O O7 1.0000 0.3607 0.3173 0.9261 1.0000\n O O8 1.0000 0.8607 0.1827 0.0739 1.0000\n O O9 1.0000 0.3253 0.0705 0.2500 1.0000\n O O10 1.0000 0.8253 0.4295 0.7500 1.0000\n O O11 1.0000 0.6747 0.9295 0.7500 1.0000\n O O12 1.0000 0.1747 0.5705 0.2500 1.0000\n Ba Ba1 1.0000 0.3570 0.4675 0.2968 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 9 and 7 that are 2.5500 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Sc2FeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2FeS4\n_chemical_formula_sum 'Sc4 Fe2 S8'\n_cell_volume 289.9323\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1250 0.1250 0.1250 1\n Sc Sc1 1 0.6250 0.1250 0.1250 1\n Sc Sc2 1 0.1250 0.1250 0.6250 1\n Sc Sc3 1 0.1250 0.6250 0.1250 1\n Fe Fe4 1 0.7500 0.7500 0.7500 1\n Fe Fe5 1 0.5000 0.5000 0.5000 1\n S S6 1 0.8785 0.3644 0.8785 1\n S S7 1 0.3715 0.3715 0.8856 1\n S S8 1 0.3715 0.3715 0.3715 1\n S S9 1 0.8856 0.3715 0.3715 1\n S S10 1 0.8785 0.8785 0.8785 1\n S S11 1 0.3644 0.8785 0.8785 1\n S S12 1 0.3715 0.8856 0.3715 1\n S S13 1 0.8785 0.8785 0.3644 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4Fe2S8Md\n_chemical_formula_sum \"Sc4 Fe2 S8 Md1\"\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.1250 0.1250 0.1250 1.0000\n Sc Sc2 1.0000 0.6250 0.1250 0.1250 1.0000\n Sc Sc3 1.0000 0.1250 0.1250 0.6250 1.0000\n Sc Sc4 1.0000 0.1250 0.6250 0.1250 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.8785 0.3644 0.8785 1.0000\n S S2 1.0000 0.3715 0.3715 0.8856 1.0000\n S S3 1.0000 0.3715 0.3715 0.3715 1.0000\n S S4 1.0000 0.8856 0.3715 0.3715 1.0000\n S S5 1.0000 0.8785 0.8785 0.8785 1.0000\n S S6 1.0000 0.3644 0.8785 0.8785 1.0000\n S S7 1.0000 0.3715 0.8856 0.3715 1.0000\n S S8 1.0000 0.8785 0.8785 0.3644 1.0000\n Md Md1 1.0000 0.5426 0.3715 0.7145 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 4 and 6 that are 1.1400 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_ErAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAsS\n_chemical_formula_sum 'Er4 As4 S4'\n_cell_volume 243.0878\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.2333 0.8540 1\n Er Er1 1 0.2500 0.2667 0.3540 1\n Er Er2 1 0.7500 0.7667 0.1460 1\n Er Er3 1 0.7500 0.7333 0.6460 1\n As As4 1 0.7500 0.2157 0.5019 1\n As As5 1 0.7500 0.2843 0.0019 1\n As As6 1 0.2500 0.7843 0.4981 1\n As As7 1 0.2500 0.7157 0.9981 1\n S S8 1 0.2500 0.2367 0.6872 1\n S S9 1 0.2500 0.2633 0.1872 1\n S S10 1 0.7500 0.7633 0.3128 1\n S S11 1 0.7500 0.7367 0.8128 1\n", + "output": "data_image0\n_chemical_formula_structural Er4As4S4Cl\n_chemical_formula_sum \"Er4 As4 S4 Cl1\"\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.2500 0.2333 0.8540 1.0000\n Er Er2 1.0000 0.2500 0.2667 0.3540 1.0000\n Er Er3 1.0000 0.7500 0.7667 0.1460 1.0000\n Er Er4 1.0000 0.7500 0.7333 0.6460 1.0000\n As As1 1.0000 0.7500 0.2157 0.5019 1.0000\n As As2 1.0000 0.7500 0.2843 0.0019 1.0000\n As As3 1.0000 0.2500 0.7843 0.4981 1.0000\n As As4 1.0000 0.2500 0.7157 0.9981 1.0000\n S S1 1.0000 0.2500 0.2367 0.6872 1.0000\n S S2 1.0000 0.2500 0.2633 0.1872 1.0000\n S S3 1.0000 0.7500 0.7633 0.3128 1.0000\n S S4 1.0000 0.7500 0.7367 0.8128 1.0000\n Cl Cl1 1.0000 0.5525 0.4403 0.5004 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 5 and 4 that are 0.5100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb4 O8'\n_cell_volume 165.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5000 0.7500 0.8213 1\n Pb Pb1 1 -0.0000 0.2500 0.6787 1\n Pb Pb2 1 0.5000 0.2500 0.1787 1\n Pb Pb3 1 -0.0000 0.7500 0.3213 1\n O O4 1 0.2669 0.4278 0.9045 1\n O O5 1 0.7669 0.5722 0.5955 1\n O O6 1 0.2331 0.9278 0.5955 1\n O O7 1 0.7331 0.0722 0.9045 1\n O O8 1 0.2669 0.9278 0.0955 1\n O O9 1 0.7669 0.0722 0.4045 1\n O O10 1 0.2331 0.4278 0.4045 1\n O O11 1 0.7331 0.5722 0.0955 1\n", + "output": "data_image0\n_chemical_formula_structural Pb4O8Pm\n_chemical_formula_sum \"Pb4 O8 Pm1\"\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.5000 0.7500 0.8213 1.0000\n Pb Pb2 1.0000 0.0000 0.2500 0.6787 1.0000\n Pb Pb3 1.0000 0.5000 0.2500 0.1787 1.0000\n Pb Pb4 1.0000 0.0000 0.7500 0.3213 1.0000\n O O1 1.0000 0.2669 0.4278 0.9045 1.0000\n O O2 1.0000 0.7669 0.5722 0.5955 1.0000\n O O3 1.0000 0.2331 0.9278 0.5955 1.0000\n O O4 1.0000 0.7331 0.0722 0.9045 1.0000\n O O5 1.0000 0.2669 0.9278 0.0955 1.0000\n O O6 1.0000 0.7669 0.0722 0.4045 1.0000\n O O7 1.0000 0.2331 0.4278 0.4045 1.0000\n O O8 1.0000 0.7331 0.5722 0.0955 1.0000\n Pm Pm1 1.0000 0.6878 0.5494 0.6444 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 9 and 10 that are 1.1600 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_RhF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhF3\n_chemical_formula_sum 'Rh3 F9'\n_cell_volume 159.3938\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.6667 0.3333 0.3394 1\n Rh Rh1 1 0.3333 0.6667 0.6606 1\n Rh Rh2 1 0.0000 0.0000 0.0000 1\n F F3 1 0.6662 0.9642 0.8218 1\n F F4 1 0.0358 0.7019 0.8218 1\n F F5 1 0.2981 0.3338 0.8218 1\n F F6 1 0.6531 0.6531 0.5000 1\n F F7 1 0.3469 0.0000 0.5000 1\n F F8 1 0.0000 0.3469 0.5000 1\n F F9 1 0.9642 0.6662 0.1782 1\n F F10 1 0.3338 0.2981 0.1782 1\n F F11 1 0.7019 0.0358 0.1782 1\n", + "output": "data_image0\n_chemical_formula_structural Rh3F9Cd\n_chemical_formula_sum \"Rh3 F9 Cd1\"\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.6667 0.3333 0.3394 1.0000\n Rh Rh2 1.0000 0.3333 0.6667 0.6606 1.0000\n Rh Rh3 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.6662 0.9642 0.8218 1.0000\n F F2 1.0000 0.0358 0.7019 0.8218 1.0000\n F F3 1.0000 0.2981 0.3338 0.8218 1.0000\n F F4 1.0000 0.6531 0.6531 0.5000 1.0000\n F F5 1.0000 0.3469 0.0000 0.5000 1.0000\n F F6 1.0000 0.0000 0.3469 0.5000 1.0000\n F F7 1.0000 0.9642 0.6662 0.1782 1.0000\n F F8 1.0000 0.3338 0.2981 0.1782 1.0000\n F F9 1.0000 0.7019 0.0358 0.1782 1.0000\n Cd Cd1 1.0000 0.6989 0.5112 0.1782 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 3 and 0 that are 1.1500 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_U2Ga8Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum 'U2 Ga8 Ru1'\n_cell_volume 203.8910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 0.0000 0.6911 1\n U U1 1 0.0000 0.0000 0.3089 1\n Ga Ga2 1 0.0000 0.5000 0.5000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n Ga Ga4 1 0.5000 0.5000 0.6910 1\n Ga Ga5 1 0.5000 0.5000 0.3090 1\n Ga Ga6 1 0.0000 0.5000 0.8767 1\n Ga Ga7 1 0.5000 0.0000 0.8767 1\n Ga Ga8 1 0.0000 0.5000 0.1233 1\n Ga Ga9 1 0.5000 0.0000 0.1233 1\n Ru Ru10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural U2Ga8RuHf\n_chemical_formula_sum \"U2 Ga8 Ru1 Hf1\"\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0000 0.0000 0.6911 1.0000\n U U2 1.0000 0.0000 0.0000 0.3089 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.5000 0.5000 0.6910 1.0000\n Ga Ga4 1.0000 0.5000 0.5000 0.3090 1.0000\n Ga Ga5 1.0000 0.0000 0.5000 0.8767 1.0000\n Ga Ga6 1.0000 0.5000 0.0000 0.8767 1.0000\n Ga Ga7 1.0000 0.0000 0.5000 0.1233 1.0000\n Ga Ga8 1.0000 0.5000 0.0000 0.1233 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hf Hf1 1.0000 0.3095 0.0000 0.5728 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 19 and 5 that are 1.2400 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm5Ga3\n_chemical_formula_sum 'Sm20 Ga12'\n_cell_volume 869.8398\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0926 0.5643 0.8964 1\n Sm Sm1 1 0.5926 0.4357 0.6036 1\n Sm Sm2 1 0.5643 0.4074 0.8964 1\n Sm Sm3 1 0.9357 0.0926 0.8964 1\n Sm Sm4 1 0.2500 0.2500 0.2206 1\n Sm Sm5 1 0.7500 0.7500 0.2794 1\n Sm Sm6 1 0.7500 0.7500 0.7794 1\n Sm Sm7 1 0.2500 0.2500 0.7206 1\n Sm Sm8 1 0.4074 0.9357 0.8964 1\n Sm Sm9 1 0.0643 0.5926 0.6036 1\n Sm Sm10 1 0.4357 0.9074 0.6036 1\n Sm Sm11 1 0.9074 0.0643 0.6036 1\n Sm Sm12 1 0.0643 0.9074 0.1036 1\n Sm Sm13 1 0.4357 0.5926 0.1036 1\n Sm Sm14 1 0.4074 0.5643 0.3964 1\n Sm Sm15 1 0.9074 0.4357 0.1036 1\n Sm Sm16 1 0.5926 0.0643 0.1036 1\n Sm Sm17 1 0.9357 0.4074 0.3964 1\n Sm Sm18 1 0.5643 0.0926 0.3964 1\n Sm Sm19 1 0.0926 0.9357 0.3964 1\n Ga Ga20 1 0.6307 0.1307 0.7500 1\n Ga Ga21 1 0.3693 0.6307 0.7500 1\n Ga Ga22 1 0.1307 0.8693 0.7500 1\n Ga Ga23 1 0.8693 0.3693 0.7500 1\n Ga Ga24 1 0.3693 0.8693 0.2500 1\n Ga Ga25 1 0.6307 0.3693 0.2500 1\n Ga Ga26 1 0.8693 0.1307 0.2500 1\n Ga Ga27 1 0.1307 0.6307 0.2500 1\n Ga Ga28 1 0.7500 0.7500 0.9937 1\n Ga Ga29 1 0.2500 0.2500 0.5063 1\n Ga Ga30 1 0.2500 0.2500 0.0063 1\n Ga Ga31 1 0.7500 0.7500 0.4937 1\n", + "output": "data_image0\n_chemical_formula_structural Sm20Ga12He\n_chemical_formula_sum \"Sm20 Ga12 He1\"\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0926 0.5643 0.8964 1.0000\n Sm Sm2 1.0000 0.5926 0.4357 0.6036 1.0000\n Sm Sm3 1.0000 0.5643 0.4074 0.8964 1.0000\n Sm Sm4 1.0000 0.9357 0.0926 0.8964 1.0000\n Sm Sm5 1.0000 0.2500 0.2500 0.2206 1.0000\n Sm Sm6 1.0000 0.7500 0.7500 0.2794 1.0000\n Sm Sm7 1.0000 0.7500 0.7500 0.7794 1.0000\n Sm Sm8 1.0000 0.2500 0.2500 0.7206 1.0000\n Sm Sm9 1.0000 0.4074 0.9357 0.8964 1.0000\n Sm Sm10 1.0000 0.0643 0.5926 0.6036 1.0000\n Sm Sm11 1.0000 0.4357 0.9074 0.6036 1.0000\n Sm Sm12 1.0000 0.9074 0.0643 0.6036 1.0000\n Sm Sm13 1.0000 0.0643 0.9074 0.1036 1.0000\n Sm Sm14 1.0000 0.4357 0.5926 0.1036 1.0000\n Sm Sm15 1.0000 0.4074 0.5643 0.3964 1.0000\n Sm Sm16 1.0000 0.9074 0.4357 0.1036 1.0000\n Sm Sm17 1.0000 0.5926 0.0643 0.1036 1.0000\n Sm Sm18 1.0000 0.9357 0.4074 0.3964 1.0000\n Sm Sm19 1.0000 0.5643 0.0926 0.3964 1.0000\n Sm Sm20 1.0000 0.0926 0.9357 0.3964 1.0000\n Ga Ga1 1.0000 0.6307 0.1307 0.7500 1.0000\n Ga Ga2 1.0000 0.3693 0.6307 0.7500 1.0000\n Ga Ga3 1.0000 0.1307 0.8693 0.7500 1.0000\n Ga Ga4 1.0000 0.8693 0.3693 0.7500 1.0000\n Ga Ga5 1.0000 0.3693 0.8693 0.2500 1.0000\n Ga Ga6 1.0000 0.6307 0.3693 0.2500 1.0000\n Ga Ga7 1.0000 0.8693 0.1307 0.2500 1.0000\n Ga Ga8 1.0000 0.1307 0.6307 0.2500 1.0000\n Ga Ga9 1.0000 0.7500 0.7500 0.9937 1.0000\n Ga Ga10 1.0000 0.2500 0.2500 0.5063 1.0000\n Ga Ga11 1.0000 0.2500 0.2500 0.0063 1.0000\n Ga Ga12 1.0000 0.7500 0.7500 0.4937 1.0000\n He He1 1.0000 0.2393 0.8942 0.3703 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 51 and 14 that are 6.1200 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_Ta5P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5P3\n_chemical_formula_sum 'Ta40 P24'\n_cell_volume 1007.9660\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.8785 0.7246 1\n Ta Ta1 1 0.7500 0.4436 0.6526 1\n Ta Ta2 1 0.7500 0.0564 0.1526 1\n Ta Ta3 1 0.2500 0.9436 0.8474 1\n Ta Ta4 1 0.2500 0.6911 0.4551 1\n Ta Ta5 1 0.7500 0.3089 0.5449 1\n Ta Ta6 1 0.7500 0.1911 0.0449 1\n Ta Ta7 1 0.2500 0.8089 0.9551 1\n Ta Ta8 1 0.2500 0.5564 0.3474 1\n Ta Ta9 1 0.7500 0.5843 0.5369 1\n Ta Ta10 1 0.7500 0.9157 0.0369 1\n Ta Ta11 1 0.2500 0.0843 0.9631 1\n Ta Ta12 1 0.2500 0.1081 0.4999 1\n Ta Ta13 1 0.7500 0.8919 0.5001 1\n Ta Ta14 1 0.7500 0.6081 0.0001 1\n Ta Ta15 1 0.2500 0.3919 0.9999 1\n Ta Ta16 1 0.2500 0.5437 0.8233 1\n Ta Ta17 1 0.7500 0.4563 0.1767 1\n Ta Ta18 1 0.7500 0.0437 0.6767 1\n Ta Ta19 1 0.2500 0.9563 0.3233 1\n Ta Ta20 1 0.2500 0.1556 0.7607 1\n Ta Ta21 1 0.7500 0.8444 0.2393 1\n Ta Ta22 1 0.7500 0.6556 0.7393 1\n Ta Ta23 1 0.2500 0.3444 0.2607 1\n Ta Ta24 1 0.2500 0.4157 0.4631 1\n Ta Ta25 1 0.7500 0.1215 0.2754 1\n Ta Ta26 1 0.7500 0.3785 0.7754 1\n Ta Ta27 1 0.2500 0.6215 0.2246 1\n Ta Ta28 1 0.2500 0.6584 0.6381 1\n Ta Ta29 1 0.7500 0.3416 0.3619 1\n Ta Ta30 1 0.7500 0.1584 0.8619 1\n Ta Ta31 1 0.2500 0.8416 0.1381 1\n Ta Ta32 1 0.2500 0.2158 0.6246 1\n Ta Ta33 1 0.7500 0.7842 0.3754 1\n Ta Ta34 1 0.7500 0.7158 0.8754 1\n Ta Ta35 1 0.2500 0.2842 0.1246 1\n Ta Ta36 1 0.2500 0.9353 0.5994 1\n Ta Ta37 1 0.7500 0.0647 0.4006 1\n Ta Ta38 1 0.7500 0.4353 0.9006 1\n Ta Ta39 1 0.2500 0.5647 0.0994 1\n P P40 1 0.2500 0.5864 0.9267 1\n P P41 1 0.7500 0.4136 0.0733 1\n P P42 1 0.7500 0.0864 0.5733 1\n P P43 1 0.2500 0.9136 0.4267 1\n P P44 1 0.2500 0.3160 0.8439 1\n P P45 1 0.7500 0.6840 0.1561 1\n P P46 1 0.7500 0.8160 0.6561 1\n P P47 1 0.2500 0.1840 0.3439 1\n P P48 1 0.2500 0.7552 0.8021 1\n P P49 1 0.7500 0.2448 0.1979 1\n P P50 1 0.7500 0.2552 0.6979 1\n P P51 1 0.2500 0.7448 0.3021 1\n P P52 1 0.2500 0.4979 0.7211 1\n P P53 1 0.7500 0.5021 0.2789 1\n P P54 1 0.7500 0.9979 0.7789 1\n P P55 1 0.2500 0.0022 0.2211 1\n P P56 1 0.2500 0.4497 0.5779 1\n P P57 1 0.7500 0.5503 0.4221 1\n P P58 1 0.7500 0.9497 0.9221 1\n P P59 1 0.2500 0.0503 0.0779 1\n P P60 1 0.2500 0.7510 0.5492 1\n P P61 1 0.7500 0.2490 0.4508 1\n P P62 1 0.7500 0.2510 0.9508 1\n P P63 1 0.2500 0.7490 0.0492 1\n", + "output": "data_image0\n_chemical_formula_structural Ta40P24Hg\n_chemical_formula_sum \"Ta40 P24 Hg1\"\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.8785 0.7246 1.0000\n Ta Ta2 1.0000 0.7500 0.4436 0.6526 1.0000\n Ta Ta3 1.0000 0.7500 0.0564 0.1526 1.0000\n Ta Ta4 1.0000 0.2500 0.9436 0.8474 1.0000\n Ta Ta5 1.0000 0.2500 0.6911 0.4551 1.0000\n Ta Ta6 1.0000 0.7500 0.3089 0.5449 1.0000\n Ta Ta7 1.0000 0.7500 0.1911 0.0449 1.0000\n Ta Ta8 1.0000 0.2500 0.8089 0.9551 1.0000\n Ta Ta9 1.0000 0.2500 0.5564 0.3474 1.0000\n Ta Ta10 1.0000 0.7500 0.5843 0.5369 1.0000\n Ta Ta11 1.0000 0.7500 0.9157 0.0369 1.0000\n Ta Ta12 1.0000 0.2500 0.0843 0.9631 1.0000\n Ta Ta13 1.0000 0.2500 0.1081 0.4999 1.0000\n Ta Ta14 1.0000 0.7500 0.8919 0.5001 1.0000\n Ta Ta15 1.0000 0.7500 0.6081 0.0001 1.0000\n Ta Ta16 1.0000 0.2500 0.3919 0.9999 1.0000\n Ta Ta17 1.0000 0.2500 0.5437 0.8233 1.0000\n Ta Ta18 1.0000 0.7500 0.4563 0.1767 1.0000\n Ta Ta19 1.0000 0.7500 0.0437 0.6767 1.0000\n Ta Ta20 1.0000 0.2500 0.9563 0.3233 1.0000\n Ta Ta21 1.0000 0.2500 0.1556 0.7607 1.0000\n Ta Ta22 1.0000 0.7500 0.8444 0.2393 1.0000\n Ta Ta23 1.0000 0.7500 0.6556 0.7393 1.0000\n Ta Ta24 1.0000 0.2500 0.3444 0.2607 1.0000\n Ta Ta25 1.0000 0.2500 0.4157 0.4631 1.0000\n Ta Ta26 1.0000 0.7500 0.1215 0.2754 1.0000\n Ta Ta27 1.0000 0.7500 0.3785 0.7754 1.0000\n Ta Ta28 1.0000 0.2500 0.6215 0.2246 1.0000\n Ta Ta29 1.0000 0.2500 0.6584 0.6381 1.0000\n Ta Ta30 1.0000 0.7500 0.3416 0.3619 1.0000\n Ta Ta31 1.0000 0.7500 0.1584 0.8619 1.0000\n Ta Ta32 1.0000 0.2500 0.8416 0.1381 1.0000\n Ta Ta33 1.0000 0.2500 0.2158 0.6246 1.0000\n Ta Ta34 1.0000 0.7500 0.7842 0.3754 1.0000\n Ta Ta35 1.0000 0.7500 0.7158 0.8754 1.0000\n Ta Ta36 1.0000 0.2500 0.2842 0.1246 1.0000\n Ta Ta37 1.0000 0.2500 0.9353 0.5994 1.0000\n Ta Ta38 1.0000 0.7500 0.0647 0.4006 1.0000\n Ta Ta39 1.0000 0.7500 0.4353 0.9006 1.0000\n Ta Ta40 1.0000 0.2500 0.5647 0.0994 1.0000\n P P1 1.0000 0.2500 0.5864 0.9267 1.0000\n P P2 1.0000 0.7500 0.4136 0.0733 1.0000\n P P3 1.0000 0.7500 0.0864 0.5733 1.0000\n P P4 1.0000 0.2500 0.9136 0.4267 1.0000\n P P5 1.0000 0.2500 0.3160 0.8439 1.0000\n P P6 1.0000 0.7500 0.6840 0.1561 1.0000\n P P7 1.0000 0.7500 0.8160 0.6561 1.0000\n P P8 1.0000 0.2500 0.1840 0.3439 1.0000\n P P9 1.0000 0.2500 0.7552 0.8021 1.0000\n P P10 1.0000 0.7500 0.2448 0.1979 1.0000\n P P11 1.0000 0.7500 0.2552 0.6979 1.0000\n P P12 1.0000 0.2500 0.7448 0.3021 1.0000\n P P13 1.0000 0.2500 0.4979 0.7211 1.0000\n P P14 1.0000 0.7500 0.5021 0.2789 1.0000\n P P15 1.0000 0.7500 0.9979 0.7789 1.0000\n P P16 1.0000 0.2500 0.0021 0.2211 1.0000\n P P17 1.0000 0.2500 0.4497 0.5779 1.0000\n P P18 1.0000 0.7500 0.5503 0.4221 1.0000\n P P19 1.0000 0.7500 0.9497 0.9221 1.0000\n P P20 1.0000 0.2500 0.0503 0.0779 1.0000\n P P21 1.0000 0.2500 0.7510 0.5492 1.0000\n P P22 1.0000 0.7500 0.2490 0.4508 1.0000\n P P23 1.0000 0.7500 0.2510 0.9508 1.0000\n P P24 1.0000 0.2500 0.7490 0.0492 1.0000\n Hg Hg1 1.0000 0.6302 0.6409 0.0724 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 12 and 21 that are 1.4000 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_LiCo2P3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCo2P3O10\n_chemical_formula_sum 'Li2 Co4 P6 O20'\n_cell_volume 358.6778\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5699 0.9633 0.3361 1\n Co Co3 1 0.0699 0.0367 0.6640 1\n Co Co4 1 0.4301 0.0367 0.6640 1\n Co Co5 1 0.9301 0.9633 0.3361 1\n P P6 1 0.2500 0.4575 0.8554 1\n P P7 1 0.7500 0.5425 0.1446 1\n P P8 1 0.2500 0.3283 0.1774 1\n P P9 1 0.7500 0.6717 0.8226 1\n P P10 1 0.2500 0.6054 0.4614 1\n P P11 1 0.7500 0.3946 0.5386 1\n O O12 1 0.9003 0.2239 0.5180 1\n O O13 1 0.7500 0.2423 0.2394 1\n O O14 1 0.6006 0.7166 0.1584 1\n O O15 1 0.1006 0.2834 0.8416 1\n O O16 1 0.3994 0.2834 0.8416 1\n O O17 1 0.8994 0.7166 0.1584 1\n O O18 1 0.2500 0.5492 0.0241 1\n O O19 1 0.7500 0.4508 0.9759 1\n O O20 1 0.2500 0.7577 0.7606 1\n O O21 1 0.4003 0.7761 0.4820 1\n O O22 1 0.0997 0.7761 0.4820 1\n O O23 1 0.5997 0.2239 0.5180 1\n O O24 1 0.7500 0.6972 0.4474 1\n O O25 1 0.2500 0.3028 0.5526 1\n O O26 1 0.5995 0.8415 0.8138 1\n O O27 1 0.2500 0.5644 0.2876 1\n O O28 1 0.9005 0.8415 0.8138 1\n O O29 1 0.4005 0.1585 0.1862 1\n O O30 1 0.0995 0.1585 0.1862 1\n O O31 1 0.7500 0.4356 0.7124 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co4P6O21\n_chemical_formula_sum \"Li2 Co4 P6 O21\"\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5699 0.9633 0.3361 1.0000\n Co Co2 1.0000 0.0699 0.0367 0.6640 1.0000\n Co Co3 1.0000 0.4301 0.0367 0.6640 1.0000\n Co Co4 1.0000 0.9301 0.9633 0.3361 1.0000\n P P1 1.0000 0.2500 0.4575 0.8554 1.0000\n P P2 1.0000 0.7500 0.5425 0.1446 1.0000\n P P3 1.0000 0.2500 0.3283 0.1774 1.0000\n P P4 1.0000 0.7500 0.6717 0.8226 1.0000\n P P5 1.0000 0.2500 0.6054 0.4614 1.0000\n P P6 1.0000 0.7500 0.3946 0.5386 1.0000\n O O1 1.0000 0.9003 0.2239 0.5180 1.0000\n O O2 1.0000 0.7500 0.2423 0.2394 1.0000\n O O3 1.0000 0.6006 0.7166 0.1584 1.0000\n O O4 1.0000 0.1006 0.2834 0.8416 1.0000\n O O5 1.0000 0.3994 0.2834 0.8416 1.0000\n O O6 1.0000 0.8994 0.7166 0.1584 1.0000\n O O7 1.0000 0.2500 0.5492 0.0241 1.0000\n O O8 1.0000 0.7500 0.4508 0.9759 1.0000\n O O9 1.0000 0.2500 0.7577 0.7606 1.0000\n O O10 1.0000 0.4003 0.7761 0.4820 1.0000\n O O11 1.0000 0.0997 0.7761 0.4820 1.0000\n O O12 1.0000 0.5997 0.2239 0.5180 1.0000\n O O13 1.0000 0.7500 0.6972 0.4474 1.0000\n O O14 1.0000 0.2500 0.3028 0.5526 1.0000\n O O15 1.0000 0.5995 0.8415 0.8138 1.0000\n O O16 1.0000 0.2500 0.5644 0.2876 1.0000\n O O17 1.0000 0.9005 0.8415 0.8138 1.0000\n O O18 1.0000 0.4005 0.1585 0.1862 1.0000\n O O19 1.0000 0.0995 0.1585 0.1862 1.0000\n O O20 1.0000 0.7500 0.4356 0.7124 1.0000\n O O21 1.0000 0.7599 0.3789 0.5079 1.0000\n" + }, + { + "action_prompt": "Insert Os between atoms at indices 35 and 15 that are 1.4300 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_Al11TlO17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al11TlO17\n_chemical_formula_sum 'Al22 Tl2 O34'\n_cell_volume 619.1690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3351 0.1681 0.6051 1\n Al Al1 1 0.3351 0.1681 0.8949 1\n Al Al2 1 0.6675 0.3338 0.3249 1\n Al Al3 1 0.6673 0.3339 0.4751 1\n Al Al4 1 0.6675 0.3338 0.1751 1\n Al Al5 1 0.0008 0.0008 0.5000 1\n Al Al6 1 0.0008 0.0008 0.0000 1\n Al Al7 1 0.6673 0.3339 0.0249 1\n Al Al8 1 0.8332 0.1680 0.8949 1\n Al Al9 1 0.8332 0.1680 0.6051 1\n Al Al10 1 0.8333 0.6662 0.8949 1\n Al Al11 1 0.8333 0.6662 0.6051 1\n Al Al12 1 0.1681 0.3351 0.1051 1\n Al Al13 1 0.1681 0.3351 0.3949 1\n Al Al14 1 0.1680 0.8332 0.1051 1\n Al Al15 1 0.3338 0.6675 0.8249 1\n Al Al16 1 0.3338 0.6675 0.6751 1\n Al Al17 1 0.3339 0.6673 0.5249 1\n Al Al18 1 0.3339 0.6673 0.9751 1\n Al Al19 1 0.1680 0.8332 0.3949 1\n Al Al20 1 0.6662 0.8333 0.3949 1\n Al Al21 1 0.6662 0.8333 0.1051 1\n Tl Tl22 1 0.6683 0.3366 0.7500 1\n Tl Tl23 1 0.3366 0.6683 0.2500 1\n O O24 1 0.3143 0.1574 0.4510 1\n O O25 1 0.3143 0.1574 0.0490 1\n O O26 1 0.5018 0.0033 0.6433 1\n O O27 1 0.5018 0.0033 0.8567 1\n O O28 1 0.6665 0.3333 0.2500 1\n O O29 1 0.8439 0.1574 0.0490 1\n O O30 1 0.6672 0.3340 0.5546 1\n O O31 1 0.0008 0.0006 0.3604 1\n O O32 1 0.0008 0.0006 0.1396 1\n O O33 1 0.0006 0.0008 0.8604 1\n O O34 1 0.0006 0.0008 0.6396 1\n O O35 1 0.6672 0.3340 0.9454 1\n O O36 1 0.5018 0.4997 0.6432 1\n O O37 1 0.8439 0.1574 0.4510 1\n O O38 1 0.5018 0.4997 0.8568 1\n O O39 1 0.1574 0.3143 0.9510 1\n O O40 1 0.1574 0.3143 0.5490 1\n O O41 1 0.9982 0.4996 0.6432 1\n O O42 1 0.9982 0.4996 0.8568 1\n O O43 1 0.0033 0.5018 0.3567 1\n O O44 1 0.0033 0.5018 0.1433 1\n O O45 1 0.8439 0.6871 0.4510 1\n O O46 1 0.8439 0.6871 0.0490 1\n O O47 1 0.4997 0.5018 0.1432 1\n O O48 1 0.3333 0.6665 0.7500 1\n O O49 1 0.3340 0.6672 0.0546 1\n O O50 1 0.4997 0.5018 0.3568 1\n O O51 1 0.1574 0.8439 0.5490 1\n O O52 1 0.1574 0.8439 0.9510 1\n O O53 1 0.3340 0.6672 0.4454 1\n O O54 1 0.4996 0.9982 0.3568 1\n O O55 1 0.4996 0.9982 0.1432 1\n O O56 1 0.6871 0.8439 0.9510 1\n O O57 1 0.6871 0.8439 0.5490 1\n", + "output": "data_image0\n_chemical_formula_structural Al22Tl2O34Os\n_chemical_formula_sum \"Al22 Tl2 O34 Os1\"\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3351 0.1681 0.6051 1.0000\n Al Al2 1.0000 0.3351 0.1681 0.8949 1.0000\n Al Al3 1.0000 0.6675 0.3338 0.3249 1.0000\n Al Al4 1.0000 0.6673 0.3339 0.4751 1.0000\n Al Al5 1.0000 0.6675 0.3338 0.1751 1.0000\n Al Al6 1.0000 0.0008 0.0008 0.5000 1.0000\n Al Al7 1.0000 0.0008 0.0008 0.0000 1.0000\n Al Al8 1.0000 0.6673 0.3339 0.0249 1.0000\n Al Al9 1.0000 0.8332 0.1680 0.8949 1.0000\n Al Al10 1.0000 0.8332 0.1680 0.6051 1.0000\n Al Al11 1.0000 0.8333 0.6662 0.8949 1.0000\n Al Al12 1.0000 0.8333 0.6662 0.6051 1.0000\n Al Al13 1.0000 0.1681 0.3351 0.1051 1.0000\n Al Al14 1.0000 0.1681 0.3351 0.3949 1.0000\n Al Al15 1.0000 0.1680 0.8332 0.1051 1.0000\n Al Al16 1.0000 0.3338 0.6675 0.8249 1.0000\n Al Al17 1.0000 0.3338 0.6675 0.6751 1.0000\n Al Al18 1.0000 0.3339 0.6673 0.5249 1.0000\n Al Al19 1.0000 0.3339 0.6673 0.9751 1.0000\n Al Al20 1.0000 0.1680 0.8332 0.3949 1.0000\n Al Al21 1.0000 0.6662 0.8333 0.3949 1.0000\n Al Al22 1.0000 0.6662 0.8333 0.1051 1.0000\n Tl Tl1 1.0000 0.6683 0.3366 0.7500 1.0000\n Tl Tl2 1.0000 0.3366 0.6683 0.2500 1.0000\n O O1 1.0000 0.3143 0.1574 0.4510 1.0000\n O O2 1.0000 0.3143 0.1574 0.0490 1.0000\n O O3 1.0000 0.5018 0.0033 0.6433 1.0000\n O O4 1.0000 0.5018 0.0033 0.8567 1.0000\n O O5 1.0000 0.6665 0.3333 0.2500 1.0000\n O O6 1.0000 0.8439 0.1574 0.0490 1.0000\n O O7 1.0000 0.6672 0.3340 0.5546 1.0000\n O O8 1.0000 0.0008 0.0006 0.3604 1.0000\n O O9 1.0000 0.0008 0.0006 0.1396 1.0000\n O O10 1.0000 0.0006 0.0008 0.8604 1.0000\n O O11 1.0000 0.0006 0.0008 0.6396 1.0000\n O O12 1.0000 0.6672 0.3340 0.9454 1.0000\n O O13 1.0000 0.5018 0.4997 0.6432 1.0000\n O O14 1.0000 0.8439 0.1574 0.4510 1.0000\n O O15 1.0000 0.5018 0.4997 0.8568 1.0000\n O O16 1.0000 0.1574 0.3143 0.9510 1.0000\n O O17 1.0000 0.1574 0.3143 0.5490 1.0000\n O O18 1.0000 0.9982 0.4996 0.6432 1.0000\n O O19 1.0000 0.9982 0.4996 0.8568 1.0000\n O O20 1.0000 0.0033 0.5018 0.3567 1.0000\n O O21 1.0000 0.0033 0.5018 0.1433 1.0000\n O O22 1.0000 0.8439 0.6871 0.4510 1.0000\n O O23 1.0000 0.8439 0.6871 0.0490 1.0000\n O O24 1.0000 0.4997 0.5018 0.1432 1.0000\n O O25 1.0000 0.3333 0.6665 0.7500 1.0000\n O O26 1.0000 0.3340 0.6672 0.0546 1.0000\n O O27 1.0000 0.4997 0.5018 0.3568 1.0000\n O O28 1.0000 0.1574 0.8439 0.5490 1.0000\n O O29 1.0000 0.1574 0.8439 0.9510 1.0000\n O O30 1.0000 0.3340 0.6672 0.4454 1.0000\n O O31 1.0000 0.4996 0.9982 0.3568 1.0000\n O O32 1.0000 0.4996 0.9982 0.1432 1.0000\n O O33 1.0000 0.6871 0.8439 0.9510 1.0000\n O O34 1.0000 0.6871 0.8439 0.5490 1.0000\n Os Os1 1.0000 0.5548 0.4465 0.9048 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 17 and 9 that are 2.1100 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_NaFe(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFe(WO4)2\n_chemical_formula_sum 'Na2 Fe2 W4 O16'\n_cell_volume 296.7493\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6877 0.7500 0.5000 1\n Na Na1 1 0.3123 0.2500 0.5000 1\n Fe Fe2 1 0.6608 0.7500 0.0000 1\n Fe Fe3 1 0.3392 0.2500 0.0000 1\n W W4 1 0.1763 0.7605 0.7644 1\n W W5 1 0.1763 0.7395 0.2356 1\n W W6 1 0.8237 0.2395 0.2356 1\n W W7 1 0.8237 0.2605 0.7644 1\n O O8 1 0.1248 0.0774 0.8749 1\n O O9 1 0.1248 0.4226 0.1251 1\n O O10 1 0.8752 0.9226 0.1251 1\n O O11 1 0.8752 0.5774 0.8749 1\n O O12 1 0.0906 0.4486 0.6710 1\n O O13 1 0.0906 0.0514 0.3290 1\n O O14 1 0.9094 0.5514 0.3290 1\n O O15 1 0.9094 0.9486 0.6710 1\n O O16 1 0.3751 0.5915 0.8925 1\n O O17 1 0.3751 0.9085 0.1075 1\n O O18 1 0.6249 0.4085 0.1075 1\n O O19 1 0.6249 0.0915 0.8925 1\n O O20 1 0.6233 0.3785 0.6459 1\n O O21 1 0.6233 0.1215 0.3541 1\n O O22 1 0.3767 0.6215 0.3541 1\n O O23 1 0.3767 0.8785 0.6459 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Fe2W4O16Si\n_chemical_formula_sum \"Na2 Fe2 W4 O16 Si1\"\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6877 0.7500 0.5000 1.0000\n Na Na2 1.0000 0.3123 0.2500 0.5000 1.0000\n Fe Fe1 1.0000 0.6608 0.7500 0.0000 1.0000\n Fe Fe2 1.0000 0.3392 0.2500 0.0000 1.0000\n W W1 1.0000 0.1763 0.7605 0.7644 1.0000\n W W2 1.0000 0.1763 0.7395 0.2356 1.0000\n W W3 1.0000 0.8237 0.2395 0.2356 1.0000\n W W4 1.0000 0.8237 0.2605 0.7644 1.0000\n O O1 1.0000 0.1248 0.0774 0.8749 1.0000\n O O2 1.0000 0.1248 0.4226 0.1251 1.0000\n O O3 1.0000 0.8752 0.9226 0.1251 1.0000\n O O4 1.0000 0.8752 0.5774 0.8749 1.0000\n O O5 1.0000 0.0906 0.4486 0.6710 1.0000\n O O6 1.0000 0.0906 0.0514 0.3290 1.0000\n O O7 1.0000 0.9094 0.5514 0.3290 1.0000\n O O8 1.0000 0.9094 0.9486 0.6710 1.0000\n O O9 1.0000 0.3751 0.5915 0.8925 1.0000\n O O10 1.0000 0.3751 0.9085 0.1075 1.0000\n O O11 1.0000 0.6249 0.4085 0.1075 1.0000\n O O12 1.0000 0.6249 0.0915 0.8925 1.0000\n O O13 1.0000 0.6233 0.3785 0.6459 1.0000\n O O14 1.0000 0.6233 0.1215 0.3541 1.0000\n O O15 1.0000 0.3767 0.6215 0.3541 1.0000\n O O16 1.0000 0.3767 0.8785 0.6459 1.0000\n Si Si1 1.0000 0.1910 0.5512 0.1205 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 1 and 12 that are 3.6300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_MgZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2(FeO2)4\n_chemical_formula_sum 'Mg1 Zn2 Fe4 O8'\n_cell_volume 167.0660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1250 0.1250 0.1250 1\n Zn Zn1 1 0.1250 0.6250 0.6250 1\n Zn Zn2 1 0.6250 0.1250 0.6250 1\n Fe Fe3 1 0.9419 0.9419 0.0125 1\n Fe Fe4 1 0.3081 0.3081 0.2375 1\n Fe Fe5 1 0.6250 0.6250 0.1250 1\n Fe Fe6 1 0.6250 0.6250 0.6250 1\n O O7 1 0.3989 0.3989 0.4076 1\n O O8 1 0.3880 0.3880 0.8576 1\n O O9 1 0.3942 0.8772 0.3512 1\n O O10 1 0.8772 0.3942 0.3512 1\n O O11 1 0.3728 0.8558 0.8988 1\n O O12 1 0.8558 0.3728 0.8988 1\n O O13 1 0.8620 0.8620 0.3924 1\n O O14 1 0.8511 0.8511 0.8424 1\n", + "output": "data_image0\n_chemical_formula_structural MgZn2Fe4O8Kr\n_chemical_formula_sum \"Mg1 Zn2 Fe4 O8 Kr1\"\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1250 0.1250 0.1250 1.0000\n Zn Zn1 1.0000 0.1250 0.6250 0.6250 1.0000\n Zn Zn2 1.0000 0.6250 0.1250 0.6250 1.0000\n Fe Fe1 1.0000 0.9419 0.9419 0.0125 1.0000\n Fe Fe2 1.0000 0.3081 0.3081 0.2375 1.0000\n Fe Fe3 1.0000 0.6250 0.6250 0.1250 1.0000\n Fe Fe4 1.0000 0.6250 0.6250 0.6250 1.0000\n O O1 1.0000 0.3989 0.3989 0.4076 1.0000\n O O2 1.0000 0.3880 0.3880 0.8576 1.0000\n O O3 1.0000 0.3942 0.8772 0.3512 1.0000\n O O4 1.0000 0.8772 0.3942 0.3512 1.0000\n O O5 1.0000 0.3728 0.8558 0.8988 1.0000\n O O6 1.0000 0.8558 0.3728 0.8988 1.0000\n O O7 1.0000 0.8620 0.8620 0.3924 1.0000\n O O8 1.0000 0.8511 0.8511 0.8424 1.0000\n Kr Kr1 1.0000 0.6568 0.4414 0.8243 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 2 and 1 that are 2.2000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2Mg(TiS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Mg(TiS3)2\n_chemical_formula_sum 'Ba2 Mg1 Ti2 S6'\n_cell_volume 313.9967\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.7500 1\n Ba Ba1 1 0.6667 0.3333 0.2500 1\n Mg Mg2 1 0.0000 0.0000 0.2500 1\n Ti Ti3 1 0.0000 0.0000 0.9141 1\n Ti Ti4 1 0.0000 0.0000 0.5859 1\n S S5 1 0.8350 0.1650 0.7500 1\n S S6 1 0.6362 0.8181 0.2500 1\n S S7 1 0.1819 0.3638 0.2500 1\n S S8 1 0.8350 0.6699 0.7500 1\n S S9 1 0.1819 0.8181 0.2500 1\n S S10 1 0.3301 0.1650 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2MgTi2S6Ag\n_chemical_formula_sum \"Ba2 Mg1 Ti2 S6 Ag1\"\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.2500 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.2500 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.9141 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.5859 1.0000\n S S1 1.0000 0.8350 0.1650 0.7500 1.0000\n S S2 1.0000 0.6362 0.8181 0.2500 1.0000\n S S3 1.0000 0.1819 0.3638 0.2500 1.0000\n S S4 1.0000 0.8350 0.6699 0.7500 1.0000\n S S5 1.0000 0.1819 0.8181 0.2500 1.0000\n S S6 1.0000 0.3301 0.1650 0.7500 1.0000\n Ag Ag1 1.0000 0.3600 0.1800 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 0 and 10 that are 0.7800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2MgVMoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgVMoO6\n_chemical_formula_sum 'Ba2 Mg1 V1 Mo1 O6'\n_cell_volume 163.4923\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.1990 0.1990 0.4031 1\n Ba Ba1 1 0.7378 0.7378 0.7865 1\n Mg Mg2 1 0.3656 0.3656 0.9032 1\n V V3 1 0.9932 0.9932 0.0205 1\n Mo Mo4 1 0.5226 0.5226 0.4321 1\n O O5 1 0.7645 0.2645 0.2066 1\n O O6 1 0.7513 0.2560 0.7367 1\n O O7 1 0.7645 0.7645 0.2066 1\n O O8 1 0.2560 0.7513 0.7367 1\n O O9 1 0.2645 0.7645 0.2066 1\n O O10 1 0.2560 0.2560 0.7367 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2MgVMoO6Md\n_chemical_formula_sum \"Ba2 Mg1 V1 Mo1 O6 Md1\"\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.1990 0.1990 0.4031 1.0000\n Ba Ba2 1.0000 0.7378 0.7378 0.7865 1.0000\n Mg Mg1 1.0000 0.3656 0.3656 0.9032 1.0000\n V V1 1.0000 0.9932 0.9932 0.0205 1.0000\n Mo Mo1 1.0000 0.5226 0.5226 0.4321 1.0000\n O O1 1.0000 0.7645 0.2645 0.2066 1.0000\n O O2 1.0000 0.7513 0.2560 0.7367 1.0000\n O O3 1.0000 0.7645 0.7645 0.2066 1.0000\n O O4 1.0000 0.2560 0.7513 0.7367 1.0000\n O O5 1.0000 0.2645 0.7645 0.2066 1.0000\n O O6 1.0000 0.2560 0.2560 0.7367 1.0000\n Md Md1 1.0000 0.2167 0.2167 0.5066 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 5 and 4 that are 0.8900 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn2Al2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum 'Mg1 Mn2 Al2 O6'\n_cell_volume 112.3301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.6246 0.3782 0.8698 1\n Mn Mn2 1 0.3754 0.6218 0.1302 1\n Al Al3 1 0.8237 0.1757 0.4722 1\n Al Al4 1 0.1763 0.8243 0.5278 1\n O O5 1 0.9599 0.8104 0.7296 1\n O O6 1 0.5816 0.0433 0.7287 1\n O O7 1 0.1911 0.4202 0.7311 1\n O O8 1 0.8089 0.5798 0.2689 1\n O O9 1 0.4184 0.9567 0.2713 1\n O O10 1 0.0401 0.1896 0.2704 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2Al2O6K\n_chemical_formula_sum \"Mg1 Mn2 Al2 O6 K1\"\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 2e-06 0.0000 1e-06 1.0000\n Mn Mn1 1.0000 0.6246 0.3782 0.8698 1.0000\n Mn Mn2 1.0000 0.3754 0.6218 0.1302 1.0000\n Al Al1 1.0000 0.8237 0.1757 0.4722 1.0000\n Al Al2 1.0000 0.1763 0.8243 0.5278 1.0000\n O O1 1.0000 0.9599 0.8104 0.7296 1.0000\n O O2 1.0000 0.5816 0.0433 0.7287 1.0000\n O O3 1.0000 0.1911 0.4202 0.7311 1.0000\n O O4 1.0000 0.8089 0.5798 0.2689 1.0000\n O O5 1.0000 0.4184 0.9567 0.2713 1.0000\n O O6 1.0000 0.0401 0.1896 0.2704 1.0000\n K K1 1.0000 0.7700 0.8138 0.6807 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 3 and 5 that are 2.6400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCu2(GeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(GeO3)2\n_chemical_formula_sum 'Mg1 Cu2 Ge2 O6'\n_cell_volume 144.3268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.6034 0.2500 1\n Cu Cu1 1 0.0000 0.4971 0.5347 1\n Cu Cu2 1 0.0000 0.4971 0.9653 1\n Ge Ge3 1 0.5000 0.0971 0.2500 1\n Ge Ge4 1 0.5000 0.9024 0.7500 1\n O O5 1 0.0000 0.8703 0.2500 1\n O O6 1 0.0000 0.0832 0.7500 1\n O O7 1 0.5000 0.3193 0.4092 1\n O O8 1 0.5000 0.7116 0.5805 1\n O O9 1 0.5000 0.3193 0.0908 1\n O O10 1 0.5000 0.7116 0.9195 1\n", + "output": "data_image0\n_chemical_formula_structural MgCu2Ge2O6Ag\n_chemical_formula_sum \"Mg1 Cu2 Ge2 O6 Ag1\"\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.6034 0.2500 1.0000\n Cu Cu1 1.0000 0.0000 0.4971 0.5347 1.0000\n Cu Cu2 1.0000 0.0000 0.4971 0.9653 1.0000\n Ge Ge1 1.0000 0.5000 0.0971 0.2500 1.0000\n Ge Ge2 1.0000 0.5000 0.9024 0.7500 1.0000\n O O1 1.0000 0.0000 0.8703 0.2500 1.0000\n O O2 1.0000 0.0000 0.0832 0.7500 1.0000\n O O3 1.0000 0.5000 0.3193 0.4092 1.0000\n O O4 1.0000 0.5000 0.7116 0.5805 1.0000\n O O5 1.0000 0.5000 0.3193 0.0908 1.0000\n O O6 1.0000 0.5000 0.7116 0.9195 1.0000\n Ag Ag1 1.0000 0.2069 0.5503 0.2500 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 9 and 10 that are 1.7400 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCo(WO4)2\n_chemical_formula_sum 'Mg1 Co1 W2 O8'\n_cell_volume 156.2788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Co Co1 1 0.5000 -0.0000 0.0000 1\n W W2 1 0.2417 0.4255 0.7094 1\n W W3 1 0.7583 0.5745 0.2906 1\n O O4 1 0.6509 0.7238 0.5259 1\n O O5 1 0.1752 0.7623 0.3058 1\n O O6 1 0.2637 0.7346 0.7922 1\n O O7 1 0.3048 0.2447 0.9340 1\n O O8 1 0.3491 0.2762 0.4741 1\n O O9 1 0.8248 0.2377 0.6942 1\n O O10 1 0.6952 0.7553 0.0660 1\n O O11 1 0.7363 0.2654 0.2078 1\n", + "output": "data_image0\n_chemical_formula_structural MgCoW2O8Y\n_chemical_formula_sum \"Mg1 Co1 W2 O8 Y1\"\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n W W1 1.0000 0.2417 0.4255 0.7094 1.0000\n W W2 1.0000 0.7583 0.5745 0.2906 1.0000\n O O1 1.0000 0.6509 0.7238 0.5259 1.0000\n O O2 1.0000 0.1752 0.7623 0.3058 1.0000\n O O3 1.0000 0.2637 0.7346 0.7922 1.0000\n O O4 1.0000 0.3048 0.2447 0.9340 1.0000\n O O5 1.0000 0.3491 0.2762 0.4741 1.0000\n O O6 1.0000 0.8248 0.2377 0.6942 1.0000\n O O7 1.0000 0.6952 0.7553 0.0660 1.0000\n O O8 1.0000 0.7363 0.2654 0.2078 1.0000\n Y Y1 1.0000 0.7786 0.4221 0.4703 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 11 and 2 that are 3.3800 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV3(OF)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3(OF)4\n_chemical_formula_sum 'Mg1 V3 O4 F4'\n_cell_volume 146.7803\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4462 0.0942 0.7500 1\n V V1 1 0.0346 0.8401 0.7500 1\n V V2 1 0.4107 0.3863 0.7500 1\n V V3 1 0.5504 0.6363 0.2500 1\n O O4 1 0.2784 0.4864 0.2500 1\n O O5 1 0.3655 0.7374 0.7500 1\n O O6 1 0.6902 0.5292 0.7500 1\n O O7 1 0.8616 0.7580 0.2500 1\n F F8 1 0.1561 0.2332 0.7500 1\n F F9 1 0.2734 0.9819 0.2500 1\n F F10 1 0.5750 0.2378 0.2500 1\n F F11 1 0.7899 0.0011 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural MgV3O4F4Ir\n_chemical_formula_sum \"Mg1 V3 O4 F4 Ir1\"\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4462 0.0942 0.7500 1.0000\n V V1 1.0000 0.0346 0.8401 0.7500 1.0000\n V V2 1.0000 0.4107 0.3863 0.7500 1.0000\n V V3 1.0000 0.5504 0.6363 0.2500 1.0000\n O O1 1.0000 0.2784 0.4864 0.2500 1.0000\n O O2 1.0000 0.3655 0.7374 0.7500 1.0000\n O O3 1.0000 0.6902 0.5292 0.7500 1.0000\n O O4 1.0000 0.8616 0.7580 0.2500 1.0000\n F F1 1.0000 0.1561 0.2332 0.7500 1.0000\n F F2 1.0000 0.2734 0.9819 0.2500 1.0000\n F F3 1.0000 0.5750 0.2378 0.2500 1.0000\n F F4 1.0000 0.7899 0.0011 0.7500 1.0000\n Ir Ir1 1.0000 0.4843 0.3115 0.7500 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 8 and 4 that are 1.0300 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(PO4)2\n_chemical_formula_sum 'Mg1 Mn2 P2 O8'\n_cell_volume 152.5257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6772 0.6688 0.2500 1\n Mn Mn1 1 0.0088 0.0076 0.5163 1\n Mn Mn2 1 0.0088 0.0076 0.9837 1\n P P3 1 0.3502 0.3499 0.2500 1\n P P4 1 0.6442 0.6433 0.7500 1\n O O5 1 0.6931 0.2490 0.2500 1\n O O6 1 0.7484 0.7477 0.5486 1\n O O7 1 0.2494 0.2512 0.0555 1\n O O8 1 0.2494 0.2512 0.4445 1\n O O9 1 0.7682 0.3115 0.7500 1\n O O10 1 0.3114 0.7673 0.7500 1\n O O11 1 0.7484 0.7477 0.9514 1\n O O12 1 0.2508 0.6917 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2P2O8S\n_chemical_formula_sum \"Mg1 Mn2 P2 O8 S1\"\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6772 0.6688 0.2500 1.0000\n Mn Mn1 1.0000 0.0088 0.0076 0.5163 1.0000\n Mn Mn2 1.0000 0.0088 0.0076 0.9837 1.0000\n P P1 1.0000 0.3502 0.3499 0.2500 1.0000\n P P2 1.0000 0.6442 0.6433 0.7500 1.0000\n O O1 1.0000 0.6931 0.2490 0.2500 1.0000\n O O2 1.0000 0.7484 0.7477 0.5486 1.0000\n O O3 1.0000 0.2494 0.2512 0.0555 1.0000\n O O4 1.0000 0.2494 0.2512 0.4445 1.0000\n O O5 1.0000 0.7682 0.3115 0.7500 1.0000\n O O6 1.0000 0.3114 0.7673 0.7500 1.0000\n O O7 1.0000 0.7484 0.7477 0.9514 1.0000\n O O8 1.0000 0.2508 0.6917 0.2500 1.0000\n S S1 1.0000 0.3545 0.3555 0.5258 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 8 and 0 that are 2.3100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu2MgV2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2MgV2O8\n_chemical_formula_sum 'Eu2 Mg1 V2 O8'\n_cell_volume 192.7940\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.1547 0.8453 0.2500 1\n Eu Eu1 1 0.8759 0.1241 0.7500 1\n Mg Mg2 1 0.8643 0.1357 0.2500 1\n V V3 1 0.3768 0.6232 0.7500 1\n V V4 1 0.6063 0.3937 0.2500 1\n O O5 1 0.7873 0.7467 0.4109 1\n O O6 1 0.3736 0.7991 0.5873 1\n O O7 1 0.7255 0.8033 0.9553 1\n O O8 1 0.8022 0.3527 0.0933 1\n O O9 1 0.6473 0.1978 0.4067 1\n O O10 1 0.1967 0.2745 0.5447 1\n O O11 1 0.2009 0.6264 0.9127 1\n O O12 1 0.2533 0.2127 0.0891 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2MgV2O8Tb\n_chemical_formula_sum \"Eu2 Mg1 V2 O8 Tb1\"\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.1547 0.8453 0.2500 1.0000\n Eu Eu2 1.0000 0.8759 0.1241 0.7500 1.0000\n Mg Mg1 1.0000 0.8643 0.1357 0.2500 1.0000\n V V1 1.0000 0.3768 0.6232 0.7500 1.0000\n V V2 1.0000 0.6063 0.3937 0.2500 1.0000\n O O1 1.0000 0.7873 0.7467 0.4109 1.0000\n O O2 1.0000 0.3736 0.7991 0.5873 1.0000\n O O3 1.0000 0.7255 0.8033 0.9553 1.0000\n O O4 1.0000 0.8022 0.3527 0.0933 1.0000\n O O5 1.0000 0.6473 0.1978 0.4067 1.0000\n O O6 1.0000 0.1967 0.2745 0.5447 1.0000\n O O7 1.0000 0.2009 0.6264 0.9127 1.0000\n O O8 1.0000 0.2533 0.2127 0.0891 1.0000\n Tb Tb1 1.0000 0.5624 0.5352 0.1513 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 10 and 2 that are 2.2100 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMnV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnV3O8\n_chemical_formula_sum 'Mg1 Mn1 V3 O8'\n_cell_volume 214.3246\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9177 0.3735 0.5056 1\n Mn Mn1 1 0.9016 0.8719 0.4902 1\n V V2 1 0.0801 0.1074 0.0095 1\n V V3 1 0.4145 0.6413 0.4985 1\n V V4 1 0.5821 0.3769 0.9991 1\n O O5 1 0.9976 0.1259 0.3362 1\n O O6 1 0.0986 0.6063 0.4509 1\n O O7 1 0.3931 0.1829 0.9754 1\n O O8 1 0.5155 0.5788 0.8183 1\n O O9 1 0.6080 0.4450 0.3363 1\n O O10 1 0.5455 0.8472 0.4278 1\n O O11 1 0.8833 0.3031 0.8616 1\n O O12 1 0.0103 0.9066 0.8493 1\n", + "output": "data_image0\n_chemical_formula_structural MgMnV3O8H\n_chemical_formula_sum \"Mg1 Mn1 V3 O8 H1\"\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9177 0.3735 0.5056 1.0000\n Mn Mn1 1.0000 0.9016 0.8719 0.4902 1.0000\n V V1 1.0000 0.0801 0.1074 0.0095 1.0000\n V V2 1.0000 0.4145 0.6413 0.4985 1.0000\n V V3 1.0000 0.5821 0.3769 0.9991 1.0000\n O O1 1.0000 0.9976 0.1259 0.3362 1.0000\n O O2 1.0000 0.0986 0.6063 0.4509 1.0000\n O O3 1.0000 0.3931 0.1829 0.9754 1.0000\n O O4 1.0000 0.5155 0.5788 0.8183 1.0000\n O O5 1.0000 0.6080 0.4450 0.3363 1.0000\n O O6 1.0000 0.5455 0.8472 0.4278 1.0000\n O O7 1.0000 0.8833 0.3031 0.8616 1.0000\n O O8 1.0000 0.0103 0.9066 0.8493 1.0000\n H H1 1.0000 0.3829 0.5888 0.2817 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 10 and 1 that are 1.6600 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMnCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnCo3O8\n_chemical_formula_sum 'Mg1 Mn1 Co3 O8'\n_cell_volume 144.0194\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n O O5 1 0.2581 0.2556 0.7826 1\n O O6 1 0.7176 0.2309 0.7965 1\n O O7 1 0.2556 0.7339 0.7885 1\n O O8 1 0.7138 0.7268 0.8128 1\n O O9 1 0.2862 0.2732 0.1872 1\n O O10 1 0.7444 0.2661 0.2115 1\n O O11 1 0.2824 0.7691 0.2035 1\n O O12 1 0.7419 0.7444 0.2174 1\n", + "output": "data_image0\n_chemical_formula_structural MgMnCo3O8N\n_chemical_formula_sum \"Mg1 Mn1 Co3 O8 N1\"\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.2581 0.2556 0.7826 1.0000\n O O2 1.0000 0.7176 0.2309 0.7965 1.0000\n O O3 1.0000 0.2556 0.7339 0.7885 1.0000\n O O4 1.0000 0.7138 0.7268 0.8128 1.0000\n O O5 1.0000 0.2862 0.2732 0.1872 1.0000\n O O6 1.0000 0.7444 0.2661 0.2115 1.0000\n O O7 1.0000 0.2824 0.7691 0.2035 1.0000\n O O8 1.0000 0.7419 0.7444 0.2174 1.0000\n N N1 1.0000 0.5435 0.1942 0.1544 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 4 and 8 that are 16.2500 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTe2Mo2W2(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W2(Se2S)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W2 Se4 S2'\n_cell_volume 366.3777\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6475 0.2196 0.8820 1\n Te Te1 1 0.3334 0.6667 0.7074 1\n Te Te2 1 0.3334 0.6667 0.6077 1\n Mo Mo3 1 0.3334 0.6667 0.0939 1\n Mo Mo4 1 0.6667 0.3334 0.6576 1\n W W5 1 0.3333 0.6666 0.4696 1\n W W6 1 0.6667 0.3334 0.2818 1\n Se Se7 1 0.3334 0.6667 0.3259 1\n Se Se8 1 0.6666 0.3333 0.0501 1\n Se Se9 1 0.6666 0.3333 0.1377 1\n Se Se10 1 0.3334 0.6667 0.2378 1\n S S11 1 0.6666 0.3333 0.4296 1\n S S12 1 0.6667 0.3333 0.5097 1\n", + "output": "data_image0\n_chemical_formula_structural MgTe2Mo2W2Se4S2Mt\n_chemical_formula_sum \"Mg1 Te2 Mo2 W2 Se4 S2 Mt1\"\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6475 0.2196 0.8820 1.0000\n Te Te1 1.0000 0.3334 0.6667 0.7074 1.0000\n Te Te2 1.0000 0.3334 0.6667 0.6077 1.0000\n Mo Mo1 1.0000 0.3334 0.6667 0.0939 1.0000\n Mo Mo2 1.0000 0.6667 0.3334 0.6576 1.0000\n W W1 1.0000 0.3333 0.6666 0.4696 1.0000\n W W2 1.0000 0.6667 0.3334 0.2818 1.0000\n Se Se1 1.0000 0.3334 0.6667 0.3259 1.0000\n Se Se2 1.0000 0.6666 0.3333 0.0501 1.0000\n Se Se3 1.0000 0.6666 0.3333 0.1377 1.0000\n Se Se4 1.0000 0.3334 0.6667 0.2378 1.0000\n S S1 1.0000 0.6666 0.3333 0.4296 1.0000\n S S2 1.0000 0.6667 0.3333 0.5097 1.0000\n Mt Mt1 1.0000 0.6666 0.3333 0.2309 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 2 and 10 that are 1.0900 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_MgNb2(BO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNb2(BO4)2\n_chemical_formula_sum 'Mg1 Nb2 B2 O8'\n_cell_volume 137.1154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Nb Nb1 1 0.1149 0.9038 0.2889 1\n Nb Nb2 1 0.8851 0.0962 0.7111 1\n B B3 1 0.6321 0.4117 0.2796 1\n B B4 1 0.3679 0.5883 0.7204 1\n O O5 1 0.8081 0.4429 0.1348 1\n O O6 1 0.7246 0.8178 0.9313 1\n O O7 1 0.2754 0.1822 0.0687 1\n O O8 1 0.1919 0.5571 0.8652 1\n O O9 1 0.2178 0.2812 0.5633 1\n O O10 1 0.6135 0.1822 0.4068 1\n O O11 1 0.7822 0.7188 0.4367 1\n O O12 1 0.3865 0.8178 0.5932 1\n", + "output": "data_image0\n_chemical_formula_structural MgNb2B2O8Al\n_chemical_formula_sum \"Mg1 Nb2 B2 O8 Al1\"\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.1149 0.9038 0.2889 1.0000\n Nb Nb2 1.0000 0.8851 0.0962 0.7111 1.0000\n B B1 1.0000 0.6321 0.4117 0.2796 1.0000\n B B2 1.0000 0.3679 0.5883 0.7204 1.0000\n O O1 1.0000 0.8081 0.4429 0.1348 1.0000\n O O2 1.0000 0.7246 0.8178 0.9313 1.0000\n O O3 1.0000 0.2754 0.1822 0.0687 1.0000\n O O4 1.0000 0.1919 0.5571 0.8652 1.0000\n O O5 1.0000 0.2178 0.2812 0.5633 1.0000\n O O6 1.0000 0.6135 0.1822 0.4068 1.0000\n O O7 1.0000 0.7822 0.7188 0.4367 1.0000\n O O8 1.0000 0.3865 0.8178 0.5932 1.0000\n Al Al1 1.0000 0.7497 0.1391 0.5593 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 3 and 10 that are 3.9900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTl2(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTl2(SbO3)2\n_chemical_formula_sum 'Mg1 Tl2 Sb2 O6'\n_cell_volume 190.7509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Tl Tl1 1 0.6238 0.6238 0.6238 1\n Tl Tl2 1 0.3762 0.3762 0.3762 1\n Sb Sb3 1 0.8317 0.8317 0.8317 1\n Sb Sb4 1 0.1683 0.1683 0.1683 1\n O O5 1 0.8369 0.4448 0.0637 1\n O O6 1 0.4448 0.0637 0.8369 1\n O O7 1 0.0637 0.8369 0.4448 1\n O O8 1 0.1631 0.5552 0.9363 1\n O O9 1 0.9363 0.1631 0.5552 1\n O O10 1 0.5552 0.9363 0.1631 1\n", + "output": "data_image0\n_chemical_formula_structural MgTl2Sb2O6U\n_chemical_formula_sum \"Mg1 Tl2 Sb2 O6 U1\"\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Tl Tl1 1.0000 0.6238 0.6238 0.6238 1.0000\n Tl Tl2 1.0000 0.3762 0.3762 0.3762 1.0000\n Sb Sb1 1.0000 0.8317 0.8317 0.8317 1.0000\n Sb Sb2 1.0000 0.1683 0.1683 0.1683 1.0000\n O O1 1.0000 0.8369 0.4448 0.0637 1.0000\n O O2 1.0000 0.4448 0.0637 0.8369 1.0000\n O O3 1.0000 0.0637 0.8369 0.4448 1.0000\n O O4 1.0000 0.1631 0.5552 0.9363 1.0000\n O O5 1.0000 0.9363 0.1631 0.5552 1.0000\n O O6 1.0000 0.5552 0.9363 0.1631 1.0000\n U U1 1.0000 0.6637 0.8952 0.4254 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 1 and 6 that are 4.2600 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTe2Mo2W(SeS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W(SeS)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W1 Se2 S2'\n_cell_volume 366.7458\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0004 0.4487 1\n Te Te1 1 0.6666 0.3334 0.5351 1\n Te Te2 1 0.6667 0.3333 0.6363 1\n Mo Mo3 1 0.3333 0.6666 0.1156 1\n Mo Mo4 1 0.6667 0.3332 0.3390 1\n W W5 1 0.3333 0.6667 0.5859 1\n Se Se6 1 0.6666 0.3333 0.0715 1\n Se Se7 1 0.6667 0.3332 0.1597 1\n S S8 1 0.3334 0.6664 0.3798 1\n S S9 1 0.3333 0.6666 0.2991 1\n", + "output": "data_image0\n_chemical_formula_structural MgTe2Mo2WSe2S2Bh\n_chemical_formula_sum \"Mg1 Te2 Mo2 W1 Se2 S2 Bh1\"\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0004 0.4487 1.0000\n Te Te1 1.0000 0.6666 0.3334 0.5351 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.6363 1.0000\n Mo Mo1 1.0000 0.3333 0.6666 0.1156 1.0000\n Mo Mo2 1.0000 0.6667 0.3332 0.3390 1.0000\n W W1 1.0000 0.3333 0.6667 0.5859 1.0000\n Se Se1 1.0000 0.6666 0.3333 0.0715 1.0000\n Se Se2 1.0000 0.6667 0.3332 0.1597 1.0000\n S S1 1.0000 0.3334 0.6664 0.3798 1.0000\n S S2 1.0000 0.3333 0.6666 0.2991 1.0000\n Bh Bh1 1.0000 0.6666 0.3334 0.4223 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 6 and 15 that are 1.5600 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV4O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4O5F7\n_chemical_formula_sum 'Mg1 V4 O5 F7'\n_cell_volume 214.7171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0549 0.9059 0.3490 1\n V V1 1 0.7134 0.5361 0.2348 1\n V V2 1 0.4995 0.9752 0.5151 1\n V V3 1 0.2960 0.4846 0.7496 1\n V V4 1 0.0404 0.0087 0.0025 1\n O O5 1 0.9586 0.2289 0.1402 1\n O O6 1 0.4926 0.7648 0.3763 1\n O O7 1 0.4138 0.7618 0.0627 1\n O O8 1 0.4296 0.7069 0.6744 1\n O O9 1 0.4658 0.2054 0.6301 1\n F F10 1 0.9500 0.7316 0.5526 1\n F F11 1 0.9565 0.7402 0.1947 1\n F F12 1 0.5989 0.2127 0.3355 1\n F F13 1 0.5928 0.2246 0.9276 1\n F F14 1 0.0345 0.7539 0.8690 1\n F F15 1 0.0676 0.2826 0.8250 1\n F F16 1 0.0603 0.2262 0.4325 1\n", + "output": "data_image0\n_chemical_formula_structural MgV4O5F7Og\n_chemical_formula_sum \"Mg1 V4 O5 F7 Og1\"\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0549 0.9059 0.3490 1.0000\n V V1 1.0000 0.7134 0.5361 0.2348 1.0000\n V V2 1.0000 0.4995 0.9752 0.5151 1.0000\n V V3 1.0000 0.2960 0.4846 0.7496 1.0000\n V V4 1.0000 0.0404 0.0087 0.0025 1.0000\n O O1 1.0000 0.9586 0.2289 0.1402 1.0000\n O O2 1.0000 0.4926 0.7648 0.3763 1.0000\n O O3 1.0000 0.4138 0.7618 0.0627 1.0000\n O O4 1.0000 0.4296 0.7069 0.6744 1.0000\n O O5 1.0000 0.4658 0.2054 0.6301 1.0000\n F F1 1.0000 0.9500 0.7316 0.5526 1.0000\n F F2 1.0000 0.9565 0.7402 0.1947 1.0000\n F F3 1.0000 0.5989 0.2127 0.3355 1.0000\n F F4 1.0000 0.5928 0.2246 0.9276 1.0000\n F F5 1.0000 0.0345 0.7539 0.8690 1.0000\n F F6 1.0000 0.0676 0.2826 0.8250 1.0000\n F F7 1.0000 0.0603 0.2262 0.4325 1.0000\n Og Og1 1.0000 0.3692 0.6249 0.5065 1.0000\n" + }, + { + "action_prompt": "Insert Be between atoms at indices 13 and 14 that are 0.4800 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV3OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3OF11\n_chemical_formula_sum 'Mg1 V3 O1 F11'\n_cell_volume 225.8487\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1893 0.4910 0.0978 1\n V V1 1 0.0113 0.9992 0.0385 1\n V V2 1 0.3730 0.1582 0.5992 1\n V V3 1 0.6381 0.8279 0.4071 1\n O O4 1 0.1646 0.9902 0.3274 1\n F F5 1 0.0618 0.7050 0.9003 1\n F F6 1 0.2805 0.4185 0.4571 1\n F F7 1 0.2059 0.1856 0.8819 1\n F F8 1 0.4710 0.8623 0.6545 1\n F F9 1 0.4307 0.6854 0.1481 1\n F F10 1 0.5580 0.3120 0.8512 1\n F F11 1 0.5527 0.1075 0.3438 1\n F F12 1 0.7836 0.8601 0.1391 1\n F F13 1 0.7128 0.5765 0.4929 1\n F F14 1 0.8459 0.9877 0.6703 1\n F F15 1 0.9547 0.2961 0.1071 1\n", + "output": "data_image0\n_chemical_formula_structural MgV3OF11Be\n_chemical_formula_sum \"Mg1 V3 O1 F11 Be1\"\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1893 0.4910 0.0978 1.0000\n V V1 1.0000 0.0113 0.9992 0.0385 1.0000\n V V2 1.0000 0.3730 0.1581 0.5992 1.0000\n V V3 1.0000 0.6381 0.8279 0.4071 1.0000\n O O1 1.0000 0.1646 0.9902 0.3274 1.0000\n F F1 1.0000 0.0618 0.7050 0.9003 1.0000\n F F2 1.0000 0.2805 0.4185 0.4571 1.0000\n F F3 1.0000 0.2059 0.1856 0.8819 1.0000\n F F4 1.0000 0.4710 0.8623 0.6545 1.0000\n F F5 1.0000 0.4307 0.6854 0.1481 1.0000\n F F6 1.0000 0.5580 0.3120 0.8512 1.0000\n F F7 1.0000 0.5527 0.1075 0.3438 1.0000\n F F8 1.0000 0.7836 0.8601 0.1391 1.0000\n F F9 1.0000 0.7128 0.5765 0.4929 1.0000\n F F10 1.0000 0.8459 0.9877 0.6703 1.0000\n F F11 1.0000 0.9547 0.2961 0.1071 1.0000\n Be Be1 1.0000 0.7373 0.6523 0.5255 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 18 and 7 that are 0.5600 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu(BO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(BO2)3\n_chemical_formula_sum 'Eu2 B6 O12'\n_cell_volume 201.7130\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.7884 0.2116 0.7500 1\n Eu Eu1 1 0.2116 0.7884 0.2500 1\n B B2 1 0.7733 0.2267 0.2500 1\n B B3 1 0.2267 0.7733 0.7500 1\n B B4 1 0.3355 0.2025 0.5909 1\n B B5 1 0.7975 0.6645 0.9091 1\n B B6 1 0.6645 0.7975 0.4091 1\n B B7 1 0.2025 0.3355 0.0909 1\n O O8 1 0.7761 0.0164 0.2082 1\n O O9 1 0.1989 0.3769 0.5111 1\n O O10 1 0.6231 0.8011 0.9889 1\n O O11 1 0.8011 0.6231 0.4889 1\n O O12 1 0.2204 0.5785 0.9937 1\n O O13 1 0.4215 0.7796 0.5063 1\n O O14 1 0.7796 0.4215 0.0063 1\n O O15 1 0.5785 0.2204 0.4937 1\n O O16 1 0.2239 0.9836 0.7918 1\n O O17 1 0.0164 0.7761 0.7082 1\n O O18 1 0.3769 0.1989 0.0111 1\n O O19 1 0.9836 0.2239 0.2918 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2B6O12Fr\n_chemical_formula_sum \"Eu2 B6 O12 Fr1\"\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.7884 0.2116 0.7500 1.0000\n Eu Eu2 1.0000 0.2116 0.7884 0.2500 1.0000\n B B1 1.0000 0.7733 0.2267 0.2500 1.0000\n B B2 1.0000 0.2267 0.7733 0.7500 1.0000\n B B3 1.0000 0.3355 0.2025 0.5909 1.0000\n B B4 1.0000 0.7975 0.6645 0.9091 1.0000\n B B5 1.0000 0.6645 0.7975 0.4091 1.0000\n B B6 1.0000 0.2025 0.3355 0.0909 1.0000\n O O1 1.0000 0.7761 0.0164 0.2082 1.0000\n O O2 1.0000 0.1989 0.3769 0.5111 1.0000\n O O3 1.0000 0.6231 0.8011 0.9889 1.0000\n O O4 1.0000 0.8011 0.6231 0.4889 1.0000\n O O5 1.0000 0.2204 0.5785 0.9937 1.0000\n O O6 1.0000 0.4215 0.7796 0.5063 1.0000\n O O7 1.0000 0.7796 0.4215 0.0063 1.0000\n O O8 1.0000 0.5785 0.2204 0.4937 1.0000\n O O9 1.0000 0.2239 0.9836 0.7918 1.0000\n O O10 1.0000 0.0164 0.7761 0.7082 1.0000\n O O11 1.0000 0.3769 0.1989 0.0111 1.0000\n O O12 1.0000 0.9836 0.2239 0.2918 1.0000\n Fr Fr1 1.0000 0.3039 0.2561 0.0446 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 6 and 8 that are 1.0900 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2Mg(BiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(BiO4)2\n_chemical_formula_sum 'Sm2 Mg1 Bi2 O8'\n_cell_volume 192.0220\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.3710 0.1222 0.7599 1\n Sm Sm1 1 0.6265 0.8789 0.2483 1\n Mg Mg2 1 0.6764 0.4290 0.1479 1\n Bi Bi3 1 0.0766 0.3288 0.3475 1\n Bi Bi4 1 0.9118 0.6631 0.6785 1\n O O5 1 0.6054 0.2719 0.9347 1\n O O6 1 0.3324 0.0904 0.4060 1\n O O7 1 0.7624 0.5085 0.4058 1\n O O8 1 0.9786 0.2519 0.1064 1\n O O9 1 0.9616 0.7984 0.9341 1\n O O10 1 0.2190 0.4545 0.5683 1\n O O11 1 0.7140 0.9819 0.5678 1\n O O12 1 0.4158 0.6479 0.1066 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2MgBi2O8Hf\n_chemical_formula_sum \"Sm2 Mg1 Bi2 O8 Hf1\"\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.3710 0.1222 0.7599 1.0000\n Sm Sm2 1.0000 0.6265 0.8789 0.2483 1.0000\n Mg Mg1 1.0000 0.6764 0.4290 0.1479 1.0000\n Bi Bi1 1.0000 0.0766 0.3288 0.3475 1.0000\n Bi Bi2 1.0000 0.9118 0.6631 0.6785 1.0000\n O O1 1.0000 0.6054 0.2719 0.9347 1.0000\n O O2 1.0000 0.3324 0.0904 0.4060 1.0000\n O O3 1.0000 0.7624 0.5085 0.4058 1.0000\n O O4 1.0000 0.9786 0.2519 0.1064 1.0000\n O O5 1.0000 0.9616 0.7984 0.9341 1.0000\n O O6 1.0000 0.2190 0.4545 0.5683 1.0000\n O O7 1.0000 0.7140 0.9819 0.5678 1.0000\n O O8 1.0000 0.4158 0.6479 0.1066 1.0000\n Hf Hf1 1.0000 0.5445 0.1434 0.3077 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 20 and 25 that are 1.8300 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe4(PO3)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(PO3)12\n_chemical_formula_sum 'Mg1 Fe4 P12 O36'\n_cell_volume 671.7862\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4810 0.5908 0.9484 1\n Fe Fe1 1 0.8654 0.6485 0.3591 1\n Fe Fe2 1 0.6494 0.3402 0.8191 1\n Fe Fe3 1 0.3690 0.8607 0.6359 1\n Fe Fe4 1 0.1270 0.1418 0.1523 1\n P P5 1 0.6937 0.9859 0.8199 1\n P P6 1 0.7051 0.3109 0.4326 1\n P P7 1 0.8146 0.6975 0.9561 1\n P P8 1 0.8217 0.0139 0.3054 1\n P P9 1 0.0309 0.6819 0.6905 1\n P P10 1 0.1689 0.5081 0.2156 1\n P P11 1 0.2003 0.1827 0.5524 1\n P P12 1 0.2914 0.7942 0.0663 1\n P P13 1 0.3050 0.4931 0.6666 1\n P P14 1 0.4455 0.3323 0.1962 1\n P P15 1 0.5439 0.8279 0.3108 1\n P P16 1 0.9740 0.1774 0.8090 1\n O O17 1 0.6420 0.6944 0.3588 1\n O O18 1 0.9630 0.7052 0.8576 1\n O O19 1 0.8976 0.8801 0.3816 1\n O O20 1 0.9003 0.6327 0.5834 1\n O O21 1 0.0477 0.2039 0.6480 1\n O O22 1 0.0881 0.3710 0.1435 1\n O O23 1 0.0934 0.1266 0.9248 1\n O O24 1 0.0912 0.5980 0.3366 1\n O O25 1 0.1269 0.8178 0.6542 1\n O O26 1 0.1380 0.5347 0.7281 1\n O O27 1 0.1510 0.1477 0.3908 1\n O O28 1 0.1953 0.9153 0.1329 1\n O O29 1 0.2154 0.6234 0.0816 1\n O O30 1 0.2659 0.3580 0.5499 1\n O O31 1 0.3150 0.0900 0.6376 1\n O O32 1 0.3458 0.7848 0.9060 1\n O O33 1 0.3369 0.4588 0.2764 1\n O O34 1 0.3499 0.1963 0.1415 1\n O O35 1 0.3992 0.4331 0.8011 1\n O O36 1 0.4275 0.8950 0.4090 1\n O O37 1 0.3759 0.6250 0.5882 1\n O O38 1 0.4566 0.7664 0.1544 1\n O O39 1 0.5494 0.2764 0.3330 1\n O O40 1 0.8830 0.3167 0.8484 1\n O O41 1 0.5377 0.4167 0.0826 1\n O O42 1 0.6059 0.8989 0.6980 1\n O O43 1 0.9050 0.0878 0.1785 1\n O O44 1 0.6527 0.9612 0.2432 1\n O O45 1 0.6581 0.3431 0.5895 1\n O O46 1 0.6935 0.5909 0.8808 1\n O O47 1 0.7454 0.8675 0.9527 1\n O O48 1 0.7820 0.1425 0.4301 1\n O O49 1 0.8056 0.4229 0.3528 1\n O O50 1 0.8604 0.6672 0.1170 1\n O O51 1 0.8604 0.0343 0.7601 1\n O O52 1 0.6204 0.1214 0.8956 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe4P12O36Dy\n_chemical_formula_sum \"Mg1 Fe4 P12 O36 Dy1\"\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4810 0.5908 0.9484 1.0000\n Fe Fe1 1.0000 0.8654 0.6485 0.3591 1.0000\n Fe Fe2 1.0000 0.6494 0.3402 0.8191 1.0000\n Fe Fe3 1.0000 0.3690 0.8607 0.6359 1.0000\n Fe Fe4 1.0000 0.1270 0.1418 0.1523 1.0000\n P P1 1.0000 0.6937 0.9859 0.8199 1.0000\n P P2 1.0000 0.7051 0.3109 0.4326 1.0000\n P P3 1.0000 0.8146 0.6975 0.9561 1.0000\n P P4 1.0000 0.8217 0.0139 0.3054 1.0000\n P P5 1.0000 0.0309 0.6819 0.6905 1.0000\n P P6 1.0000 0.1689 0.5081 0.2156 1.0000\n P P7 1.0000 0.2003 0.1827 0.5524 1.0000\n P P8 1.0000 0.2914 0.7942 0.0663 1.0000\n P P9 1.0000 0.3050 0.4931 0.6666 1.0000\n P P10 1.0000 0.4455 0.3323 0.1962 1.0000\n P P11 1.0000 0.5439 0.8279 0.3108 1.0000\n P P12 1.0000 0.9740 0.1774 0.8090 1.0000\n O O1 1.0000 0.6420 0.6944 0.3588 1.0000\n O O2 1.0000 0.9630 0.7052 0.8576 1.0000\n O O3 1.0000 0.8976 0.8801 0.3816 1.0000\n O O4 1.0000 0.9003 0.6327 0.5834 1.0000\n O O5 1.0000 0.0477 0.2039 0.6480 1.0000\n O O6 1.0000 0.0881 0.3710 0.1435 1.0000\n O O7 1.0000 0.0934 0.1266 0.9248 1.0000\n O O8 1.0000 0.0912 0.5980 0.3366 1.0000\n O O9 1.0000 0.1269 0.8178 0.6542 1.0000\n O O10 1.0000 0.1380 0.5347 0.7281 1.0000\n O O11 1.0000 0.1510 0.1477 0.3908 1.0000\n O O12 1.0000 0.1953 0.9153 0.1329 1.0000\n O O13 1.0000 0.2154 0.6234 0.0816 1.0000\n O O14 1.0000 0.2659 0.3580 0.5499 1.0000\n O O15 1.0000 0.3150 0.0900 0.6376 1.0000\n O O16 1.0000 0.3458 0.7848 0.9060 1.0000\n O O17 1.0000 0.3369 0.4588 0.2764 1.0000\n O O18 1.0000 0.3499 0.1963 0.1415 1.0000\n O O19 1.0000 0.3992 0.4331 0.8011 1.0000\n O O20 1.0000 0.4275 0.8950 0.4090 1.0000\n O O21 1.0000 0.3759 0.6250 0.5882 1.0000\n O O22 1.0000 0.4566 0.7664 0.1544 1.0000\n O O23 1.0000 0.5494 0.2764 0.3330 1.0000\n O O24 1.0000 0.8830 0.3167 0.8484 1.0000\n O O25 1.0000 0.5377 0.4167 0.0826 1.0000\n O O26 1.0000 0.6059 0.8989 0.6980 1.0000\n O O27 1.0000 0.9050 0.0878 0.1785 1.0000\n O O28 1.0000 0.6527 0.9612 0.2432 1.0000\n O O29 1.0000 0.6581 0.3431 0.5895 1.0000\n O O30 1.0000 0.6935 0.5909 0.8808 1.0000\n O O31 1.0000 0.7454 0.8675 0.9527 1.0000\n O O32 1.0000 0.7820 0.1425 0.4301 1.0000\n O O33 1.0000 0.8056 0.4229 0.3528 1.0000\n O O34 1.0000 0.8604 0.6672 0.1170 1.0000\n O O35 1.0000 0.8604 0.0343 0.7601 1.0000\n O O36 1.0000 0.6204 0.1214 0.8956 1.0000\n Dy Dy1 1.0000 0.6985 0.6810 0.6019 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 13 and 9 that are 2.1600 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe5CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe5CuO8\n_chemical_formula_sum 'Mg1 Fe5 Cu1 O8'\n_cell_volume 172.8405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7841 0.7840 0.2098 1\n Fe Fe1 1 0.0807 0.0807 0.9031 1\n Fe Fe2 1 0.1165 0.6415 0.6176 1\n Fe Fe3 1 0.6415 0.1165 0.6176 1\n Fe Fe4 1 0.5697 0.5697 0.1513 1\n Fe Fe5 1 0.5720 0.5720 0.6987 1\n Cu Cu6 1 0.2254 0.2254 0.2759 1\n O O7 1 0.3547 0.3547 0.4380 1\n O O8 1 0.3628 0.3629 0.8716 1\n O O9 1 0.3992 0.8173 0.4040 1\n O O10 1 0.8173 0.3992 0.4040 1\n O O11 1 0.4422 0.8568 0.8449 1\n O O12 1 0.8567 0.4422 0.8449 1\n O O13 1 0.8991 0.8991 0.3660 1\n O O14 1 0.8988 0.8988 0.8318 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe5CuO8Tb\n_chemical_formula_sum \"Mg1 Fe5 Cu1 O8 Tb1\"\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7841 0.7840 0.2098 1.0000\n Fe Fe1 1.0000 0.0807 0.0807 0.9031 1.0000\n Fe Fe2 1.0000 0.1165 0.6415 0.6176 1.0000\n Fe Fe3 1.0000 0.6415 0.1165 0.6176 1.0000\n Fe Fe4 1.0000 0.5697 0.5697 0.1513 1.0000\n Fe Fe5 1.0000 0.5720 0.5720 0.6987 1.0000\n Cu Cu1 1.0000 0.2254 0.2254 0.2759 1.0000\n O O1 1.0000 0.3547 0.3547 0.4380 1.0000\n O O2 1.0000 0.3628 0.3629 0.8716 1.0000\n O O3 1.0000 0.3992 0.8173 0.4040 1.0000\n O O4 1.0000 0.8173 0.3992 0.4040 1.0000\n O O5 1.0000 0.4422 0.8568 0.8449 1.0000\n O O6 1.0000 0.8567 0.4422 0.8449 1.0000\n O O7 1.0000 0.8991 0.8991 0.3660 1.0000\n O O8 1.0000 0.8988 0.8988 0.8318 1.0000\n Tb Tb1 1.0000 0.5719 0.8456 0.3909 1.0000\n" + }, + { + "action_prompt": "Insert Cf between atoms at indices 4 and 8 that are 3.9700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn6(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O5F)2\n_chemical_formula_sum 'Mg1 Mn6 O10 F2'\n_cell_volume 214.9117\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8283 0.6636 0.5118 1\n Mn Mn1 1 0.0443 0.0311 0.0105 1\n Mn Mn2 1 0.3427 0.1551 0.5104 1\n Mn Mn3 1 0.0250 0.4971 0.5107 1\n Mn Mn4 1 0.6403 0.3031 0.0112 1\n Mn Mn5 1 0.3282 0.6810 0.0107 1\n Mn Mn6 1 0.6280 0.8315 0.5117 1\n O O7 1 0.1573 0.0588 0.5103 1\n O O8 1 0.0292 0.3213 0.0107 1\n O O9 1 0.9690 0.6629 0.0113 1\n O O10 1 0.6324 0.0125 0.0116 1\n O O11 1 0.5232 0.2854 0.5110 1\n O O12 1 0.2110 0.6274 0.5106 1\n O O13 1 0.4445 0.7077 0.5108 1\n O O14 1 0.7587 0.3639 0.5114 1\n O O15 1 0.6914 0.6778 0.0114 1\n O O16 1 0.3478 0.9792 0.0104 1\n F F17 1 0.3264 0.3539 0.0105 1\n F F18 1 0.9037 0.9639 0.5114 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn6O10F2Cf\n_chemical_formula_sum \"Mg1 Mn6 O10 F2 Cf1\"\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8283 0.6636 0.5118 1.0000\n Mn Mn1 1.0000 0.0443 0.0311 0.0105 1.0000\n Mn Mn2 1.0000 0.3427 0.1551 0.5104 1.0000\n Mn Mn3 1.0000 0.0250 0.4971 0.5107 1.0000\n Mn Mn4 1.0000 0.6403 0.3031 0.0113 1.0000\n Mn Mn5 1.0000 0.3282 0.6810 0.0107 1.0000\n Mn Mn6 1.0000 0.6280 0.8315 0.5117 1.0000\n O O1 1.0000 0.1573 0.0588 0.5103 1.0000\n O O2 1.0000 0.0292 0.3213 0.0107 1.0000\n O O3 1.0000 0.9690 0.6629 0.0113 1.0000\n O O4 1.0000 0.6324 0.0125 0.0116 1.0000\n O O5 1.0000 0.5232 0.2854 0.5110 1.0000\n O O6 1.0000 0.2110 0.6274 0.5106 1.0000\n O O7 1.0000 0.4445 0.7077 0.5108 1.0000\n O O8 1.0000 0.7587 0.3639 0.5114 1.0000\n O O9 1.0000 0.6914 0.6778 0.0114 1.0000\n O O10 1.0000 0.3478 0.9792 0.0104 1.0000\n F F1 1.0000 0.3264 0.3539 0.0105 1.0000\n F F2 1.0000 0.9037 0.9639 0.5114 1.0000\n Cf Cf1 1.0000 0.2845 0.3137 0.0109 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 15 and 1 that are 2.9100 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr4Mg(Co2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Mg(Co2O5)2\n_chemical_formula_sum 'Sr4 Mg1 Co4 O10'\n_cell_volume 285.2552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5788 0.0881 0.1733 1\n Sr Sr1 1 0.8888 0.4189 0.7626 1\n Sr Sr2 1 0.1597 0.6860 0.1663 1\n Sr Sr3 1 0.3297 0.8206 0.7708 1\n Mg Mg4 1 0.9557 0.4759 0.3213 1\n Co Co5 1 0.7470 0.8204 0.5160 1\n Co Co6 1 0.9637 0.0278 0.9601 1\n Co Co7 1 0.2536 0.1171 0.5198 1\n Co Co8 1 0.4900 0.4437 0.9621 1\n O O9 1 0.6056 0.5589 0.3265 1\n O O10 1 0.3219 0.3453 0.7216 1\n O O11 1 0.5731 0.1178 0.5019 1\n O O12 1 0.8506 0.8292 0.7103 1\n O O13 1 0.8437 0.3693 0.0903 1\n O O14 1 0.2463 0.2437 0.9639 1\n O O15 1 0.0464 0.1472 0.3357 1\n O O16 1 0.7592 0.8011 0.9653 1\n O O17 1 0.0992 0.8090 0.4897 1\n O O18 1 0.2736 0.7610 0.9925 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4MgCo4O10Sc\n_chemical_formula_sum \"Sr4 Mg1 Co4 O10 Sc1\"\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5788 0.0881 0.1733 1.0000\n Sr Sr2 1.0000 0.8888 0.4189 0.7626 1.0000\n Sr Sr3 1.0000 0.1597 0.6860 0.1663 1.0000\n Sr Sr4 1.0000 0.3297 0.8206 0.7708 1.0000\n Mg Mg1 1.0000 0.9557 0.4759 0.3213 1.0000\n Co Co1 1.0000 0.7470 0.8204 0.5160 1.0000\n Co Co2 1.0000 0.9637 0.0278 0.9601 1.0000\n Co Co3 1.0000 0.2536 0.1171 0.5198 1.0000\n Co Co4 1.0000 0.4900 0.4437 0.9621 1.0000\n O O1 1.0000 0.6056 0.5589 0.3265 1.0000\n O O2 1.0000 0.3219 0.3453 0.7216 1.0000\n O O3 1.0000 0.5731 0.1178 0.5019 1.0000\n O O4 1.0000 0.8506 0.8292 0.7103 1.0000\n O O5 1.0000 0.8437 0.3693 0.0903 1.0000\n O O6 1.0000 0.2463 0.2437 0.9639 1.0000\n O O7 1.0000 0.0464 0.1472 0.3357 1.0000\n O O8 1.0000 0.7592 0.8011 0.9653 1.0000\n O O9 1.0000 0.0992 0.8090 0.4897 1.0000\n O O10 1.0000 0.2736 0.7610 0.9925 1.0000\n Sc Sc1 1.0000 0.5459 0.3083 0.5888 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 3 and 16 that are 1.7700 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTi4Bi2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi4Bi2O11\n_chemical_formula_sum 'Mg1 Ti4 Bi2 O11'\n_cell_volume 240.9496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.5000 1\n Ti Ti1 1 0.6431 0.2133 0.5005 1\n Ti Ti2 1 0.3569 0.7867 0.4995 1\n Ti Ti3 1 0.6587 0.8667 0.8159 1\n Ti Ti4 1 0.3413 0.1333 0.1841 1\n Bi Bi5 1 0.1128 0.6520 0.1224 1\n Bi Bi6 1 0.8872 0.3480 0.8776 1\n O O7 1 0.7103 0.6328 0.9466 1\n O O8 1 0.2897 0.3672 0.0534 1\n O O9 1 0.6451 0.0547 0.6550 1\n O O10 1 0.3549 0.9453 0.3450 1\n O O11 1 0.4823 0.3977 0.6376 1\n O O12 1 0.5177 0.6023 0.3624 1\n O O13 1 0.7930 0.1691 0.2449 1\n O O14 1 0.2070 0.8309 0.7551 1\n O O15 1 0.1477 0.2702 0.4344 1\n O O16 1 0.8523 0.7298 0.5656 1\n O O17 1 0.5000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural MgTi4Bi2O11H\n_chemical_formula_sum \"Mg1 Ti4 Bi2 O11 H1\"\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ti Ti1 1.0000 0.6431 0.2133 0.5005 1.0000\n Ti Ti2 1.0000 0.3569 0.7867 0.4995 1.0000\n Ti Ti3 1.0000 0.6587 0.8667 0.8159 1.0000\n Ti Ti4 1.0000 0.3413 0.1333 0.1841 1.0000\n Bi Bi1 1.0000 0.1128 0.6520 0.1224 1.0000\n Bi Bi2 1.0000 0.8872 0.3480 0.8776 1.0000\n O O1 1.0000 0.7103 0.6328 0.9466 1.0000\n O O2 1.0000 0.2897 0.3672 0.0534 1.0000\n O O3 1.0000 0.6451 0.0547 0.6550 1.0000\n O O4 1.0000 0.3549 0.9453 0.3450 1.0000\n O O5 1.0000 0.4823 0.3977 0.6376 1.0000\n O O6 1.0000 0.5177 0.6023 0.3624 1.0000\n O O7 1.0000 0.7930 0.1691 0.2449 1.0000\n O O8 1.0000 0.2070 0.8309 0.7551 1.0000\n O O9 1.0000 0.1477 0.2702 0.4344 1.0000\n O O10 1.0000 0.8523 0.7298 0.5656 1.0000\n O O11 1.0000 0.5000 0.0000 0.0000 1.0000\n H H1 1.0000 0.8070 0.7618 0.6241 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 13 and 4 that are 2.3300 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_SrMg(NiO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg(NiO2)4\n_chemical_formula_sum 'Sr1 Mg1 Ni4 O8'\n_cell_volume 164.7357\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5013 0.4986 0.5013 1\n Mg Mg1 1 0.8641 0.8287 0.8641 1\n Ni Ni2 1 0.0048 0.0123 0.0048 1\n Ni Ni3 1 0.4969 0.0013 0.4969 1\n Ni Ni4 1 0.4929 0.5013 0.0038 1\n Ni Ni5 1 0.0038 0.5013 0.4929 1\n O O6 1 0.7831 0.2240 0.7831 1\n O O7 1 0.2219 0.2395 0.7222 1\n O O8 1 0.2224 0.7606 0.2224 1\n O O9 1 0.7222 0.2395 0.2219 1\n O O10 1 0.2682 0.2904 0.2682 1\n O O11 1 0.7342 0.7159 0.7342 1\n O O12 1 0.7820 0.7646 0.2542 1\n O O13 1 0.2542 0.7646 0.7820 1\n", + "output": "data_image0\n_chemical_formula_structural SrMgNi4O8Mo\n_chemical_formula_sum \"Sr1 Mg1 Ni4 O8 Mo1\"\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5013 0.4986 0.5013 1.0000\n Mg Mg1 1.0000 0.8641 0.8287 0.8641 1.0000\n Ni Ni1 1.0000 0.0048 0.0123 0.0048 1.0000\n Ni Ni2 1.0000 0.4969 0.0013 0.4969 1.0000\n Ni Ni3 1.0000 0.4929 0.5013 0.0038 1.0000\n Ni Ni4 1.0000 0.0038 0.5013 0.4929 1.0000\n O O1 1.0000 0.7831 0.2240 0.7831 1.0000\n O O2 1.0000 0.2219 0.2395 0.7222 1.0000\n O O3 1.0000 0.2224 0.7606 0.2224 1.0000\n O O4 1.0000 0.7222 0.2395 0.2219 1.0000\n O O5 1.0000 0.2682 0.2904 0.2682 1.0000\n O O6 1.0000 0.7342 0.7159 0.7342 1.0000\n O O7 1.0000 0.7820 0.7646 0.2542 1.0000\n O O8 1.0000 0.2542 0.7646 0.7820 1.0000\n Mo Mo1 1.0000 0.3584 0.6497 0.4423 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 7 and 12 that are 4.0100 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb4MgMo2(SO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4MgMo2(SO)4\n_chemical_formula_sum 'Rb4 Mg1 Mo2 S4 O4'\n_cell_volume 424.3402\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3792 0.3481 0.6598 1\n Rb Rb1 1 0.1883 0.7194 0.8402 1\n Rb Rb2 1 0.6343 0.6860 0.3445 1\n Rb Rb3 1 0.8416 0.2898 0.1555 1\n Mg Mg4 1 0.3981 0.1481 0.2500 1\n Mo Mo5 1 0.8953 0.1453 0.7500 1\n Mo Mo6 1 0.1077 0.8577 0.2500 1\n S S7 1 0.2860 0.2926 0.9909 1\n S S8 1 0.8017 0.2951 0.5091 1\n S S9 1 0.7310 0.7500 0.0331 1\n S S10 1 0.2169 0.6979 0.4669 1\n O O11 1 0.8774 0.9149 0.6792 1\n O O12 1 0.7357 0.1982 0.8208 1\n O O13 1 0.1888 0.1162 0.3180 1\n O O14 1 0.2983 0.8709 0.1820 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4MgMo2S4O4Lr\n_chemical_formula_sum \"Rb4 Mg1 Mo2 S4 O4 Lr1\"\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3792 0.3481 0.6598 1.0000\n Rb Rb2 1.0000 0.1883 0.7194 0.8402 1.0000\n Rb Rb3 1.0000 0.6343 0.6860 0.3445 1.0000\n Rb Rb4 1.0000 0.8416 0.2898 0.1555 1.0000\n Mg Mg1 1.0000 0.3981 0.1481 0.2500 1.0000\n Mo Mo1 1.0000 0.8953 0.1453 0.7500 1.0000\n Mo Mo2 1.0000 0.1077 0.8577 0.2500 1.0000\n S S1 1.0000 0.2860 0.2926 0.9909 1.0000\n S S2 1.0000 0.8017 0.2951 0.5091 1.0000\n S S3 1.0000 0.7310 0.7500 0.0331 1.0000\n S S4 1.0000 0.2169 0.6979 0.4669 1.0000\n O O1 1.0000 0.8774 0.9149 0.6792 1.0000\n O O2 1.0000 0.7357 0.1982 0.8208 1.0000\n O O3 1.0000 0.1888 0.1162 0.3180 1.0000\n O O4 1.0000 0.2983 0.8709 0.1820 1.0000\n Lr Lr1 1.0000 0.6703 0.2119 0.8455 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 16 and 10 that are 4.2100 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_MgV5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV5O12\n_chemical_formula_sum 'Mg1 V5 O12'\n_cell_volume 256.2516\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0792 0.0648 0.7592 1\n V V1 1 0.2040 0.5827 0.7662 1\n V V2 1 0.3868 0.7786 0.2612 1\n V V3 1 0.6092 0.1923 0.7642 1\n V V4 1 0.7840 0.3746 0.2545 1\n V V5 1 0.9140 0.8965 0.2755 1\n O O6 1 0.0402 0.8080 0.6175 1\n O O7 1 0.0737 0.3613 0.7681 1\n O O8 1 0.1797 0.9411 0.1491 1\n O O9 1 0.3690 0.6267 0.5441 1\n O O10 1 0.3818 0.0760 0.7464 1\n O O11 1 0.3595 0.6259 0.0574 1\n O O12 1 0.6326 0.3573 0.9611 1\n O O13 1 0.6233 0.8982 0.2880 1\n O O14 1 0.6256 0.3316 0.4645 1\n O O15 1 0.8046 0.0228 0.8894 1\n O O16 1 0.8947 0.6062 0.2306 1\n O O17 1 0.9562 0.1832 0.3593 1\n", + "output": "data_image0\n_chemical_formula_structural MgV5O12Au\n_chemical_formula_sum \"Mg1 V5 O12 Au1\"\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0792 0.0648 0.7592 1.0000\n V V1 1.0000 0.2040 0.5827 0.7662 1.0000\n V V2 1.0000 0.3868 0.7786 0.2612 1.0000\n V V3 1.0000 0.6092 0.1923 0.7642 1.0000\n V V4 1.0000 0.7840 0.3746 0.2545 1.0000\n V V5 1.0000 0.9140 0.8965 0.2755 1.0000\n O O1 1.0000 0.0402 0.8080 0.6175 1.0000\n O O2 1.0000 0.0737 0.3613 0.7681 1.0000\n O O3 1.0000 0.1797 0.9411 0.1491 1.0000\n O O4 1.0000 0.3690 0.6267 0.5440 1.0000\n O O5 1.0000 0.3818 0.0760 0.7464 1.0000\n O O6 1.0000 0.3595 0.6259 0.0574 1.0000\n O O7 1.0000 0.6326 0.3573 0.9611 1.0000\n O O8 1.0000 0.6233 0.8982 0.2880 1.0000\n O O9 1.0000 0.6256 0.3316 0.4645 1.0000\n O O10 1.0000 0.8046 0.0228 0.8894 1.0000\n O O11 1.0000 0.8947 0.6062 0.2306 1.0000\n O O12 1.0000 0.9562 0.1832 0.3593 1.0000\n Au Au1 1.0000 0.5122 0.2108 0.6152 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 16 and 10 that are 0.6300 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2Mg(NiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mg(NiO2)5\n_chemical_formula_sum 'Na2 Mg1 Ni5 O10'\n_cell_volume 192.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8873 0.9978 0.4072 1\n Na Na1 1 0.7274 0.5735 0.2530 1\n Mg Mg2 1 0.3115 0.7851 0.8468 1\n Ni Ni3 1 0.9918 0.0133 0.9885 1\n Ni Ni4 1 0.1890 0.4130 0.1926 1\n Ni Ni5 1 0.3831 0.8141 0.3931 1\n Ni Ni6 1 0.5745 0.2093 0.6144 1\n Ni Ni7 1 0.7876 0.6097 0.7984 1\n O O8 1 0.2441 0.0738 0.0500 1\n O O9 1 0.1366 0.7581 0.3245 1\n O O10 1 0.3337 0.0980 0.5537 1\n O O11 1 0.4376 0.5289 0.2415 1\n O O12 1 0.0498 0.7303 0.8353 1\n O O13 1 0.9320 0.3238 0.1182 1\n O O14 1 0.5015 0.5504 0.7289 1\n O O15 1 0.6294 0.8864 0.4695 1\n O O16 1 0.8264 0.2913 0.6625 1\n O O17 1 0.7622 0.9072 0.9618 1\n", + "output": "data_image0\n_chemical_formula_structural Na2MgNi5O10Ds\n_chemical_formula_sum \"Na2 Mg1 Ni5 O10 Ds1\"\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8873 0.9978 0.4072 1.0000\n Na Na2 1.0000 0.7274 0.5735 0.2530 1.0000\n Mg Mg1 1.0000 0.3115 0.7851 0.8468 1.0000\n Ni Ni1 1.0000 0.9918 0.0133 0.9885 1.0000\n Ni Ni2 1.0000 0.1890 0.4130 0.1926 1.0000\n Ni Ni3 1.0000 0.3831 0.8141 0.3931 1.0000\n Ni Ni4 1.0000 0.5745 0.2093 0.6144 1.0000\n Ni Ni5 1.0000 0.7876 0.6097 0.7984 1.0000\n O O1 1.0000 0.2441 0.0738 0.0500 1.0000\n O O2 1.0000 0.1366 0.7581 0.3245 1.0000\n O O3 1.0000 0.3337 0.0980 0.5537 1.0000\n O O4 1.0000 0.4376 0.5289 0.2415 1.0000\n O O5 1.0000 0.0498 0.7303 0.8353 1.0000\n O O6 1.0000 0.9320 0.3238 0.1182 1.0000\n O O7 1.0000 0.5015 0.5504 0.7289 1.0000\n O O8 1.0000 0.6294 0.8864 0.4695 1.0000\n O O9 1.0000 0.8264 0.2913 0.6625 1.0000\n O O10 1.0000 0.7622 0.9072 0.9618 1.0000\n Ds Ds1 1.0000 0.7468 0.2600 0.6449 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 12 and 10 that are 1.1800 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Na6MgMo2(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6MgMo2(NO3)2\n_chemical_formula_sum 'Na6 Mg1 Mo2 N2 O6'\n_cell_volume 268.9129\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5423 0.8321 0.0000 1\n Na Na1 1 0.4871 0.3196 0.2624 1\n Na Na2 1 0.4871 0.3196 0.7376 1\n Na Na3 1 0.0375 0.7072 0.8039 1\n Na Na4 1 0.9794 0.0795 0.5000 1\n Na Na5 1 0.0375 0.7072 0.1961 1\n Mg Mg6 1 0.8915 0.5386 0.5000 1\n Mo Mo7 1 0.4776 0.8056 0.5000 1\n Mo Mo8 1 0.9925 0.2056 0.0000 1\n N N9 1 0.6947 0.1681 0.0000 1\n N N10 1 0.1571 0.7529 0.5000 1\n O O11 1 0.6660 0.6414 0.6955 1\n O O12 1 0.0676 0.3448 0.7764 1\n O O13 1 0.0676 0.3448 0.2235 1\n O O14 1 0.6660 0.6414 0.3045 1\n O O15 1 0.1413 0.9504 0.0000 1\n O O16 1 0.5662 0.0993 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na6MgMo2N2O6Lr\n_chemical_formula_sum \"Na6 Mg1 Mo2 N2 O6 Lr1\"\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5423 0.8321 0.0000 1.0000\n Na Na2 1.0000 0.4871 0.3196 0.2624 1.0000\n Na Na3 1.0000 0.4871 0.3196 0.7376 1.0000\n Na Na4 1.0000 0.0375 0.7072 0.8039 1.0000\n Na Na5 1.0000 0.9794 0.0795 0.5000 1.0000\n Na Na6 1.0000 0.0375 0.7072 0.1961 1.0000\n Mg Mg1 1.0000 0.8915 0.5386 0.5000 1.0000\n Mo Mo1 1.0000 0.4776 0.8056 0.5000 1.0000\n Mo Mo2 1.0000 0.9925 0.2056 0.0000 1.0000\n N N1 1.0000 0.6947 0.1681 0.0000 1.0000\n N N2 1.0000 0.1571 0.7529 0.5000 1.0000\n O O1 1.0000 0.6660 0.6414 0.6955 1.0000\n O O2 1.0000 0.0676 0.3448 0.7764 1.0000\n O O3 1.0000 0.0676 0.3448 0.2235 1.0000\n O O4 1.0000 0.6660 0.6414 0.3045 1.0000\n O O5 1.0000 0.1413 0.9504 0.0000 1.0000\n O O6 1.0000 0.5662 0.0993 0.5000 1.0000\n Lr Lr1 1.0000 0.0990 0.4879 0.6795 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 9 and 10 that are 0.3000 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe4(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(TeO6)2\n_chemical_formula_sum 'Mg1 Fe4 Te2 O12'\n_cell_volume 246.4289\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8103 0.8112 0.5000 1\n Fe Fe1 1 0.0895 0.0899 0.3164 1\n Fe Fe2 1 0.4959 0.4968 0.8412 1\n Fe Fe3 1 0.0895 0.0899 0.6836 1\n Fe Fe4 1 0.4960 0.4969 0.1587 1\n Te Te5 1 0.9270 0.9283 -0.0000 1\n Te Te6 1 0.4739 0.4744 0.5000 1\n O O7 1 0.6400 0.6412 0.6521 1\n O O8 1 0.3257 0.3255 0.6632 1\n O O9 1 0.6400 0.6412 0.3479 1\n O O10 1 0.1792 0.8039 0.1562 1\n O O11 1 0.8040 0.1811 0.1561 1\n O O12 1 0.8040 0.1811 0.8439 1\n O O13 1 0.3529 0.3526 0.0000 1\n O O14 1 0.1833 0.7911 0.5000 1\n O O15 1 0.7910 0.1843 0.5000 1\n O O16 1 0.1792 0.8039 0.8438 1\n O O17 1 0.3256 0.3255 0.3368 1\n O O18 1 0.6983 0.7007 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe4Te2O12Sc\n_chemical_formula_sum \"Mg1 Fe4 Te2 O12 Sc1\"\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8103 0.8112 0.5000 1.0000\n Fe Fe1 1.0000 0.0895 0.0899 0.3164 1.0000\n Fe Fe2 1.0000 0.4959 0.4968 0.8412 1.0000\n Fe Fe3 1.0000 0.0895 0.0899 0.6836 1.0000\n Fe Fe4 1.0000 0.4960 0.4969 0.1587 1.0000\n Te Te1 1.0000 0.9270 0.9283 1.0000 1.0000\n Te Te2 1.0000 0.4739 0.4744 0.5000 1.0000\n O O1 1.0000 0.6400 0.6412 0.6521 1.0000\n O O2 1.0000 0.3257 0.3255 0.6632 1.0000\n O O3 1.0000 0.6400 0.6412 0.3479 1.0000\n O O4 1.0000 0.1792 0.8039 0.1562 1.0000\n O O5 1.0000 0.8040 0.1811 0.1561 1.0000\n O O6 1.0000 0.8040 0.1811 0.8439 1.0000\n O O7 1.0000 0.3529 0.3526 0.0000 1.0000\n O O8 1.0000 0.1833 0.7911 0.5000 1.0000\n O O9 1.0000 0.7910 0.1843 0.5000 1.0000\n O O10 1.0000 0.1792 0.8039 0.8438 1.0000\n O O11 1.0000 0.3256 0.3255 0.3368 1.0000\n O O12 1.0000 0.6983 0.7007 0.0000 1.0000\n Sc Sc1 1.0000 0.5927 0.6579 0.3282 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 2 and 17 that are 2.4700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn5Cr2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn5Cr2O12\n_chemical_formula_sum 'Mg1 Mn5 Cr2 O12'\n_cell_volume 227.6029\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8292 0.2942 0.5141 1\n Mn Mn1 1 0.0813 0.0805 0.2398 1\n Mn Mn2 1 0.0073 0.5472 0.9769 1\n Mn Mn3 1 0.5054 0.0021 0.5136 1\n Mn Mn4 1 0.4172 0.4244 0.2411 1\n Mn Mn5 1 0.5804 0.5652 0.7561 1\n Cr Cr6 1 0.2694 0.2551 0.7515 1\n Cr Cr7 1 0.7466 0.7490 0.2483 1\n O O8 1 0.9841 0.2676 0.8711 1\n O O9 1 0.2543 0.9724 0.6289 1\n O O10 1 0.1044 0.3268 0.3747 1\n O O11 1 0.3636 0.1676 0.1377 1\n O O12 1 0.3155 0.5181 0.8534 1\n O O13 1 0.5408 0.2972 0.6372 1\n O O14 1 0.4658 0.6951 0.3499 1\n O O15 1 0.7367 0.4651 0.1398 1\n O O16 1 0.6006 0.8372 0.8651 1\n O O17 1 0.8338 0.5938 0.6243 1\n O O18 1 0.7442 0.0443 0.3785 1\n O O19 1 0.0231 0.7882 0.1419 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn5Cr2O12Es\n_chemical_formula_sum \"Mg1 Mn5 Cr2 O12 Es1\"\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8292 0.2942 0.5141 1.0000\n Mn Mn1 1.0000 0.0813 0.0805 0.2398 1.0000\n Mn Mn2 1.0000 0.0073 0.5472 0.9769 1.0000\n Mn Mn3 1.0000 0.5054 0.0021 0.5136 1.0000\n Mn Mn4 1.0000 0.4172 0.4244 0.2411 1.0000\n Mn Mn5 1.0000 0.5804 0.5652 0.7561 1.0000\n Cr Cr1 1.0000 0.2694 0.2551 0.7515 1.0000\n Cr Cr2 1.0000 0.7466 0.7490 0.2483 1.0000\n O O1 1.0000 0.9841 0.2676 0.8711 1.0000\n O O2 1.0000 0.2543 0.9724 0.6289 1.0000\n O O3 1.0000 0.1044 0.3268 0.3747 1.0000\n O O4 1.0000 0.3636 0.1676 0.1377 1.0000\n O O5 1.0000 0.3155 0.5181 0.8534 1.0000\n O O6 1.0000 0.5408 0.2972 0.6372 1.0000\n O O7 1.0000 0.4658 0.6951 0.3499 1.0000\n O O8 1.0000 0.7367 0.4651 0.1398 1.0000\n O O9 1.0000 0.6006 0.8372 0.8651 1.0000\n O O10 1.0000 0.8338 0.5938 0.6243 1.0000\n O O11 1.0000 0.7442 0.0443 0.3785 1.0000\n O O12 1.0000 0.0231 0.7882 0.1419 1.0000\n Es Es1 1.0000 0.3444 0.5662 0.8331 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 10 and 9 that are 4.0300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn2(SbO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(SbO3)4\n_chemical_formula_sum 'Mg1 Mn2 Sb4 O12'\n_cell_volume 246.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0001 0.5001 0.7594 1\n Mn Mn1 1 0.9999 0.9999 0.3181 1\n Mn Mn2 1 0.5002 0.5002 0.8827 1\n Sb Sb3 1 0.0001 0.0001 0.0131 1\n Sb Sb4 1 1.0000 0.0000 0.6205 1\n Sb Sb5 1 0.5000 0.5000 0.1749 1\n Sb Sb6 1 0.4999 0.4999 0.4858 1\n O O7 1 0.1713 0.7759 0.8685 1\n O O8 1 0.1972 0.7956 0.1610 1\n O O9 1 0.2213 0.8173 0.4790 1\n O O10 1 0.3045 0.2862 0.0298 1\n O O11 1 0.3132 0.3250 0.3290 1\n O O12 1 0.2821 0.3412 0.6338 1\n O O13 1 0.6957 0.7140 0.0299 1\n O O14 1 0.6868 0.6749 0.3290 1\n O O15 1 0.7172 0.6583 0.6340 1\n O O16 1 0.8029 0.2045 0.1610 1\n O O17 1 0.8290 0.2243 0.8685 1\n O O18 1 0.7785 0.1825 0.4790 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2Sb4O12Np\n_chemical_formula_sum \"Mg1 Mn2 Sb4 O12 Np1\"\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0001 0.5001 0.7594 1.0000\n Mn Mn1 1.0000 0.9999 0.9999 0.3181 1.0000\n Mn Mn2 1.0000 0.5002 0.5002 0.8827 1.0000\n Sb Sb1 1.0000 0.0001 0.0001 0.0131 1.0000\n Sb Sb2 1.0000 1.0000 0.0000 0.6205 1.0000\n Sb Sb3 1.0000 0.5000 0.5000 0.1749 1.0000\n Sb Sb4 1.0000 0.4999 0.4999 0.4858 1.0000\n O O1 1.0000 0.1713 0.7759 0.8685 1.0000\n O O2 1.0000 0.1972 0.7956 0.1610 1.0000\n O O3 1.0000 0.2213 0.8173 0.4790 1.0000\n O O4 1.0000 0.3045 0.2862 0.0298 1.0000\n O O5 1.0000 0.3132 0.3250 0.3290 1.0000\n O O6 1.0000 0.2821 0.3412 0.6338 1.0000\n O O7 1.0000 0.6957 0.7140 0.0299 1.0000\n O O8 1.0000 0.6868 0.6749 0.3290 1.0000\n O O9 1.0000 0.7172 0.6583 0.6340 1.0000\n O O10 1.0000 0.8029 0.2045 0.1610 1.0000\n O O11 1.0000 0.8290 0.2243 0.8685 1.0000\n O O12 1.0000 0.7785 0.1825 0.4790 1.0000\n Np Np1 1.0000 0.2412 0.6899 0.3712 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 17 and 11 that are 3.4900 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_MgFe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6O7F5\n_chemical_formula_sum 'Mg1 Fe6 O7 F5'\n_cell_volume 230.7912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0063 0.5100 0.3272 1\n Fe Fe1 1 0.9674 0.0040 0.0086 1\n Fe Fe2 1 0.0529 0.0274 0.3329 1\n Fe Fe3 1 0.0113 0.9830 0.6557 1\n Fe Fe4 1 0.5441 0.4009 0.1367 1\n Fe Fe5 1 0.4510 0.5352 0.8327 1\n Fe Fe6 1 0.4434 0.5593 0.5154 1\n O O7 1 0.1705 0.7833 0.4917 1\n O O8 1 0.3084 0.2600 0.9879 1\n O O9 1 0.3364 0.3522 0.3257 1\n O O10 1 0.2975 0.3013 0.6666 1\n O O11 1 0.6737 0.6936 0.0004 1\n O O12 1 0.6741 0.7238 0.6661 1\n O O13 1 0.8394 0.2202 0.1746 1\n F F14 1 0.1416 0.7807 0.1582 1\n F F15 1 0.1660 0.7864 0.8288 1\n F F16 1 0.7180 0.7162 0.3403 1\n F F17 1 0.8420 0.1627 0.8331 1\n F F18 1 0.8561 0.2275 0.4960 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe6O7F5Ru\n_chemical_formula_sum \"Mg1 Fe6 O7 F5 Ru1\"\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0063 0.5100 0.3272 1.0000\n Fe Fe1 1.0000 0.9674 0.0040 0.0086 1.0000\n Fe Fe2 1.0000 0.0529 0.0274 0.3329 1.0000\n Fe Fe3 1.0000 0.0113 0.9830 0.6557 1.0000\n Fe Fe4 1.0000 0.5441 0.4009 0.1367 1.0000\n Fe Fe5 1.0000 0.4510 0.5352 0.8327 1.0000\n Fe Fe6 1.0000 0.4434 0.5593 0.5154 1.0000\n O O1 1.0000 0.1705 0.7833 0.4917 1.0000\n O O2 1.0000 0.3084 0.2600 0.9879 1.0000\n O O3 1.0000 0.3364 0.3522 0.3257 1.0000\n O O4 1.0000 0.2975 0.3013 0.6666 1.0000\n O O5 1.0000 0.6737 0.6936 0.0004 1.0000\n O O6 1.0000 0.6741 0.7238 0.6661 1.0000\n O O7 1.0000 0.8394 0.2202 0.1746 1.0000\n F F1 1.0000 0.1416 0.7807 0.1582 1.0000\n F F2 1.0000 0.1660 0.7864 0.8288 1.0000\n F F3 1.0000 0.7180 0.7162 0.3403 1.0000\n F F4 1.0000 0.8420 0.1627 0.8331 1.0000\n F F5 1.0000 0.8561 0.2275 0.4960 1.0000\n Ru Ru1 1.0000 0.7694 0.3917 0.4739 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 15 and 8 that are 4.5300 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_MgTi2Tl2W2(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi2Tl2W2(O5F)2\n_chemical_formula_sum 'Mg1 Ti2 Tl2 W2 O10 F2'\n_cell_volume 295.6078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6815 0.7668 0.7668 1\n Ti Ti1 1 0.0117 0.0129 0.0129 1\n Ti Ti2 1 0.4979 0.0276 0.0276 1\n Tl Tl3 1 0.4165 0.4141 0.4141 1\n Tl Tl4 1 0.7505 0.5337 0.5337 1\n W W5 1 0.0038 0.0016 0.5127 1\n W W6 1 0.0038 0.5127 0.0016 1\n O O7 1 0.0518 0.0611 0.6932 1\n O O8 1 0.0518 0.6932 0.0611 1\n O O9 1 0.0422 0.6765 0.6765 1\n O O10 1 0.3230 0.3087 0.9370 1\n O O11 1 0.3230 0.9370 0.3087 1\n O O12 1 0.6783 0.0599 0.6904 1\n O O13 1 0.6783 0.6904 0.0599 1\n O O14 1 0.9122 0.3246 0.3246 1\n O O15 1 0.9571 0.3025 0.9408 1\n O O16 1 0.9571 0.9408 0.3025 1\n F F17 1 0.6873 0.0796 0.0796 1\n F F18 1 0.3423 0.9152 0.9152 1\n", + "output": "data_image0\n_chemical_formula_structural MgTi2Tl2W2O10F2Ba\n_chemical_formula_sum \"Mg1 Ti2 Tl2 W2 O10 F2 Ba1\"\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6815 0.7668 0.7668 1.0000\n Ti Ti1 1.0000 0.0117 0.0129 0.0129 1.0000\n Ti Ti2 1.0000 0.4979 0.0276 0.0276 1.0000\n Tl Tl1 1.0000 0.4165 0.4141 0.4141 1.0000\n Tl Tl2 1.0000 0.7505 0.5337 0.5337 1.0000\n W W1 1.0000 0.0038 0.0016 0.5127 1.0000\n W W2 1.0000 0.0038 0.5127 0.0016 1.0000\n O O1 1.0000 0.0518 0.0611 0.6932 1.0000\n O O2 1.0000 0.0518 0.6932 0.0611 1.0000\n O O3 1.0000 0.0422 0.6765 0.6765 1.0000\n O O4 1.0000 0.3230 0.3087 0.9370 1.0000\n O O5 1.0000 0.3230 0.9370 0.3087 1.0000\n O O6 1.0000 0.6783 0.0599 0.6904 1.0000\n O O7 1.0000 0.6783 0.6904 0.0599 1.0000\n O O8 1.0000 0.9122 0.3246 0.3246 1.0000\n O O9 1.0000 0.9571 0.3025 0.9408 1.0000\n O O10 1.0000 0.9571 0.9408 0.3025 1.0000\n F F1 1.0000 0.6873 0.0796 0.0796 1.0000\n F F2 1.0000 0.3423 0.9152 0.9152 1.0000\n Ba Ba1 1.0000 0.5599 0.4739 0.5549 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 11 and 7 that are 1.5800 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 223.2097\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5034 0.9782 0.5047 1\n Mn Mn1 1 0.8546 0.6887 0.6867 1\n Mn Mn2 1 0.6899 0.3593 0.3347 1\n Mn Mn3 1 0.2729 0.6014 0.6533 1\n Mn Mn4 1 0.1352 0.2924 0.3120 1\n Mn Mn5 1 0.4958 0.9857 0.0011 1\n Mn Mn6 1 0.0056 0.0299 0.9745 1\n O O7 1 0.6749 0.0324 0.6436 1\n O O8 1 0.3144 0.3389 0.9708 1\n O O9 1 0.9549 0.2419 0.2064 1\n O O10 1 0.0295 0.8014 0.7862 1\n O O11 1 0.4312 0.3810 0.4402 1\n O O12 1 0.3358 0.9325 0.3673 1\n O O13 1 0.6703 0.6410 0.0252 1\n O O14 1 0.0193 0.3300 0.6729 1\n F F15 1 0.3188 0.8964 0.8581 1\n F F16 1 0.6539 0.6051 0.5519 1\n F F17 1 0.6952 0.0727 0.1442 1\n F F18 1 0.0158 0.7196 0.2948 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn6O8F4U\n_chemical_formula_sum \"Mg1 Mn6 O8 F4 U1\"\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5034 0.9782 0.5047 1.0000\n Mn Mn1 1.0000 0.8546 0.6887 0.6867 1.0000\n Mn Mn2 1.0000 0.6899 0.3593 0.3347 1.0000\n Mn Mn3 1.0000 0.2729 0.6014 0.6533 1.0000\n Mn Mn4 1.0000 0.1352 0.2924 0.3120 1.0000\n Mn Mn5 1.0000 0.4958 0.9857 0.0011 1.0000\n Mn Mn6 1.0000 0.0056 0.0299 0.9745 1.0000\n O O1 1.0000 0.6749 0.0324 0.6436 1.0000\n O O2 1.0000 0.3144 0.3389 0.9708 1.0000\n O O3 1.0000 0.9549 0.2419 0.2064 1.0000\n O O4 1.0000 0.0295 0.8014 0.7862 1.0000\n O O5 1.0000 0.4312 0.3810 0.4402 1.0000\n O O6 1.0000 0.3358 0.9325 0.3673 1.0000\n O O7 1.0000 0.6703 0.6410 0.0252 1.0000\n O O8 1.0000 0.0193 0.3300 0.6729 1.0000\n F F1 1.0000 0.3188 0.8964 0.8581 1.0000\n F F2 1.0000 0.6539 0.6051 0.5519 1.0000\n F F3 1.0000 0.6952 0.0727 0.1442 1.0000\n F F4 1.0000 0.0158 0.7196 0.2948 1.0000\n U U1 1.0000 0.5810 0.1667 0.5652 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 14 and 6 that are 1.0700 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 224.2856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8200 0.1811 0.6758 1\n Mn Mn1 1 0.8305 0.6764 0.6651 1\n Mn Mn2 1 0.6993 0.4181 0.2417 1\n Mn Mn3 1 0.3294 0.7226 0.6193 1\n Mn Mn4 1 0.1687 0.3162 0.3294 1\n Mn Mn5 1 0.4886 0.0104 0.0290 1\n Mn Mn6 1 0.9778 0.9238 0.0859 1\n O O7 1 0.2969 0.3133 0.0155 1\n O O8 1 0.6484 0.5331 0.5690 1\n O O9 1 0.9537 0.1781 0.3097 1\n O O10 1 0.7189 0.1643 0.0428 1\n O O11 1 0.0077 0.8298 0.7534 1\n O O12 1 0.3479 0.9980 0.3598 1\n O O13 1 0.6814 0.6939 0.0071 1\n O O14 1 0.9900 0.6420 0.3325 1\n F F15 1 0.6123 0.0383 0.6643 1\n F F16 1 0.2863 0.8522 0.9518 1\n F F17 1 0.3723 0.4487 0.3971 1\n F F18 1 0.0384 0.3097 0.6891 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn6O8F4Al\n_chemical_formula_sum \"Mg1 Mn6 O8 F4 Al1\"\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8200 0.1811 0.6758 1.0000\n Mn Mn1 1.0000 0.8305 0.6764 0.6651 1.0000\n Mn Mn2 1.0000 0.6993 0.4181 0.2417 1.0000\n Mn Mn3 1.0000 0.3294 0.7226 0.6193 1.0000\n Mn Mn4 1.0000 0.1687 0.3162 0.3294 1.0000\n Mn Mn5 1.0000 0.4886 0.0104 0.0290 1.0000\n Mn Mn6 1.0000 0.9778 0.9238 0.0859 1.0000\n O O1 1.0000 0.2969 0.3133 0.0155 1.0000\n O O2 1.0000 0.6484 0.5331 0.5690 1.0000\n O O3 1.0000 0.9537 0.1781 0.3097 1.0000\n O O4 1.0000 0.7189 0.1643 0.0428 1.0000\n O O5 1.0000 0.0077 0.8298 0.7534 1.0000\n O O6 1.0000 0.3479 0.9980 0.3598 1.0000\n O O7 1.0000 0.6814 0.6939 0.0071 1.0000\n O O8 1.0000 0.9900 0.6420 0.3325 1.0000\n F F1 1.0000 0.6123 0.0383 0.6643 1.0000\n F F2 1.0000 0.2863 0.8522 0.9518 1.0000\n F F3 1.0000 0.3723 0.4487 0.3971 1.0000\n F F4 1.0000 0.0384 0.3097 0.6891 1.0000\n Al Al1 1.0000 0.9836 0.7910 0.2022 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 10 and 8 that are 6.7400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2Mg(CuO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(CuO2)4\n_chemical_formula_sum 'Sm2 Mg1 Cu4 O8'\n_cell_volume 189.0648\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8753 0.1248 0.7501 1\n Sm Sm1 1 0.1247 0.8754 0.2501 1\n Mg Mg2 1 0.3757 0.6237 0.7498 1\n Cu Cu3 1 0.5145 0.0638 0.0764 1\n Cu Cu4 1 0.5628 0.5133 0.0776 1\n Cu Cu5 1 0.9358 0.4383 0.4238 1\n Cu Cu6 1 0.4865 0.4853 0.4220 1\n O O7 1 0.7272 0.5292 0.9024 1\n O O8 1 0.1751 0.8721 0.9014 1\n O O9 1 0.2697 0.4723 0.1194 1\n O O10 1 0.8498 0.1481 0.1201 1\n O O11 1 0.5275 0.1500 0.3795 1\n O O12 1 0.8525 0.7306 0.3808 1\n O O13 1 0.1271 0.2729 0.5979 1\n O O14 1 0.4710 0.8251 0.5987 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2MgCu4O8Er\n_chemical_formula_sum \"Sm2 Mg1 Cu4 O8 Er1\"\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8753 0.1248 0.7501 1.0000\n Sm Sm2 1.0000 0.1247 0.8754 0.2501 1.0000\n Mg Mg1 1.0000 0.3757 0.6237 0.7498 1.0000\n Cu Cu1 1.0000 0.5145 0.0638 0.0764 1.0000\n Cu Cu2 1.0000 0.5628 0.5133 0.0776 1.0000\n Cu Cu3 1.0000 0.9358 0.4383 0.4238 1.0000\n Cu Cu4 1.0000 0.4865 0.4853 0.4220 1.0000\n O O1 1.0000 0.7272 0.5292 0.9024 1.0000\n O O2 1.0000 0.1751 0.8721 0.9014 1.0000\n O O3 1.0000 0.2697 0.4723 0.1194 1.0000\n O O4 1.0000 0.8498 0.1481 0.1201 1.0000\n O O5 1.0000 0.5275 0.1500 0.3795 1.0000\n O O6 1.0000 0.8525 0.7306 0.3808 1.0000\n O O7 1.0000 0.1271 0.2729 0.5979 1.0000\n O O8 1.0000 0.4710 0.8251 0.5987 1.0000\n Er Er1 1.0000 0.2677 0.7728 0.7941 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 7 and 0 that are 1.9000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2MgFeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgFeWO6\n_chemical_formula_sum 'Ba2 Mg1 Fe1 W1 O6'\n_cell_volume 179.7149\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5001 0.8148 0.3146 1\n Ba Ba1 1 0.5005 0.1856 0.6857 1\n Mg Mg2 1 0.4998 0.4997 0.0002 1\n Fe Fe3 1 0.9995 0.4995 0.4995 1\n W W4 1 0.9997 0.9996 0.0001 1\n O O5 1 0.4877 0.7338 0.7485 1\n O O6 1 0.9862 0.7337 0.2471 1\n O O7 1 0.0132 0.2661 0.7525 1\n O O8 1 0.5118 0.2655 0.2518 1\n O O9 1 0.9989 0.1902 0.1922 1\n O O10 1 0.0026 0.8113 0.8079 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2MgFeWO6C\n_chemical_formula_sum \"Ba2 Mg1 Fe1 W1 O6 C1\"\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5001 0.8148 0.3146 1.0000\n Ba Ba2 1.0000 0.5005 0.1856 0.6857 1.0000\n Mg Mg1 1.0000 0.4998 0.4997 0.0002 1.0000\n Fe Fe1 1.0000 0.9995 0.4995 0.4995 1.0000\n W W1 1.0000 0.9997 0.9996 0.0001 1.0000\n O O1 1.0000 0.4877 0.7338 0.7485 1.0000\n O O2 1.0000 0.9862 0.7337 0.2471 1.0000\n O O3 1.0000 0.0132 0.2661 0.7525 1.0000\n O O4 1.0000 0.5118 0.2655 0.2518 1.0000\n O O5 1.0000 0.9989 0.1902 0.1922 1.0000\n O O6 1.0000 0.0026 0.8113 0.8079 1.0000\n C C1 1.0000 0.1981 0.4745 0.5862 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 6 and 5 that are 1.7600 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_TmMgSb(PbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMgSb(PbO3)2\n_chemical_formula_sum 'Tm1 Mg1 Sb1 Pb2 O6'\n_cell_volume 196.8509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0071 0.0071 0.0071 1\n Mg Mg1 1 0.6402 0.6402 0.6402 1\n Sb Sb2 1 0.4305 0.4305 0.4305 1\n Pb Pb3 1 0.8537 0.8537 0.8537 1\n Pb Pb4 1 0.2672 0.2672 0.2672 1\n O O5 1 0.3879 0.0836 0.6616 1\n O O6 1 0.6616 0.3879 0.0836 1\n O O7 1 0.0836 0.6616 0.3879 1\n O O8 1 0.6943 0.8535 0.2456 1\n O O9 1 0.2456 0.6943 0.8535 1\n O O10 1 0.8535 0.2456 0.6943 1\n", + "output": "data_image0\n_chemical_formula_structural TmMgSbPb2O6Sn\n_chemical_formula_sum \"Tm1 Mg1 Sb1 Pb2 O6 Sn1\"\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.0071 0.0071 0.0071 1.0000\n Mg Mg1 1.0000 0.6402 0.6402 0.6402 1.0000\n Sb Sb1 1.0000 0.4305 0.4305 0.4305 1.0000\n Pb Pb1 1.0000 0.8537 0.8537 0.8537 1.0000\n Pb Pb2 1.0000 0.2672 0.2672 0.2672 1.0000\n O O1 1.0000 0.3879 0.0836 0.6616 1.0000\n O O2 1.0000 0.6616 0.3879 0.0836 1.0000\n O O3 1.0000 0.0836 0.6616 0.3879 1.0000\n O O4 1.0000 0.6943 0.8535 0.2456 1.0000\n O O5 1.0000 0.2456 0.6943 0.8535 1.0000\n O O6 1.0000 0.8535 0.2456 0.6943 1.0000\n Sn Sn1 1.0000 0.4959 0.2037 0.4334 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 4 and 10 that are 1.0000 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2ErMgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErMgSbO6\n_chemical_formula_sum 'Ba2 Er1 Mg1 Sb1 O6'\n_cell_volume 216.6788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7232 0.7222 0.7232 1\n Ba Ba1 1 0.1748 0.1739 0.1748 1\n Er Er2 1 0.9967 0.9963 0.9967 1\n Mg Mg3 1 0.4013 0.4004 0.4013 1\n Sb Sb4 1 0.5503 0.5503 0.5503 1\n O O5 1 0.2883 0.7586 0.7575 1\n O O6 1 0.2298 0.7589 0.2298 1\n O O7 1 0.7581 0.2899 0.7581 1\n O O8 1 0.2299 0.2291 0.7598 1\n O O9 1 0.7598 0.2291 0.2299 1\n O O10 1 0.7575 0.7586 0.2883 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2ErMgSbO6Sg\n_chemical_formula_sum \"Ba2 Er1 Mg1 Sb1 O6 Sg1\"\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7232 0.7222 0.7232 1.0000\n Ba Ba2 1.0000 0.1748 0.1739 0.1748 1.0000\n Er Er1 1.0000 0.9967 0.9963 0.9967 1.0000\n Mg Mg1 1.0000 0.4013 0.4004 0.4013 1.0000\n Sb Sb1 1.0000 0.5503 0.5503 0.5503 1.0000\n O O1 1.0000 0.2883 0.7586 0.7575 1.0000\n O O2 1.0000 0.2298 0.7589 0.2298 1.0000\n O O3 1.0000 0.7581 0.2899 0.7581 1.0000\n O O4 1.0000 0.2299 0.2291 0.7598 1.0000\n O O5 1.0000 0.7598 0.2291 0.2299 1.0000\n O O6 1.0000 0.7575 0.7586 0.2883 1.0000\n Sg Sg1 1.0000 0.6564 0.6569 0.4162 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 27 and 35 that are 1.0900 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al16 O24'\n_cell_volume 358.1016\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6769 0.1522 0.2070 1\n Al Al1 1 0.8231 0.6522 0.7070 1\n Al Al2 1 0.6836 0.8399 0.0161 1\n Al Al3 1 0.8164 0.3399 0.5161 1\n Al Al4 1 0.3164 0.1601 0.5161 1\n Al Al5 1 0.1732 0.0303 0.0064 1\n Al Al6 1 0.6862 0.1540 0.7942 1\n Al Al7 1 0.1862 0.3460 0.7942 1\n Al Al8 1 0.3138 0.8460 0.2942 1\n Al Al9 1 0.8268 0.9697 0.5064 1\n Al Al10 1 0.6732 0.4697 0.0064 1\n Al Al11 1 0.1769 0.3478 0.2070 1\n Al Al12 1 0.3231 0.8478 0.7070 1\n Al Al13 1 0.8138 0.6540 0.2942 1\n Al Al14 1 0.3268 0.5303 0.5064 1\n Al Al15 1 0.1836 0.6601 0.0161 1\n O O16 1 0.9780 0.5122 0.1416 1\n O O17 1 0.3431 0.8388 0.9060 1\n O O18 1 0.0201 0.8243 0.1353 1\n O O19 1 0.4813 0.6684 0.6474 1\n O O20 1 0.8431 0.6612 0.9060 1\n O O21 1 0.3432 0.1684 0.8804 1\n O O22 1 0.9799 0.1757 0.6353 1\n O O23 1 0.1569 0.3388 0.4060 1\n O O24 1 0.9813 0.8316 0.6474 1\n O O25 1 0.5201 0.6757 0.1353 1\n O O26 1 0.5220 0.0122 0.6416 1\n O O27 1 0.6569 0.1612 0.4060 1\n O O28 1 0.6573 0.5011 0.4118 1\n O O29 1 0.5187 0.3316 0.1474 1\n O O30 1 0.0187 0.1684 0.1474 1\n O O31 1 0.0220 0.4878 0.6416 1\n O O32 1 0.1573 0.9989 0.4118 1\n O O33 1 0.1568 0.6684 0.3804 1\n O O34 1 0.4799 0.3243 0.6353 1\n O O35 1 0.6568 0.8316 0.3804 1\n O O36 1 0.4780 0.9878 0.1416 1\n O O37 1 0.8427 0.0011 0.9118 1\n O O38 1 0.3427 0.4989 0.9118 1\n O O39 1 0.8432 0.3316 0.8804 1\n", + "output": "data_image0\n_chemical_formula_structural Al16O24Nd\n_chemical_formula_sum \"Al16 O24 Nd1\"\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6769 0.1522 0.2070 1.0000\n Al Al2 1.0000 0.8231 0.6522 0.7070 1.0000\n Al Al3 1.0000 0.6836 0.8399 0.0161 1.0000\n Al Al4 1.0000 0.8164 0.3399 0.5161 1.0000\n Al Al5 1.0000 0.3164 0.1601 0.5161 1.0000\n Al Al6 1.0000 0.1732 0.0303 0.0064 1.0000\n Al Al7 1.0000 0.6862 0.1540 0.7942 1.0000\n Al Al8 1.0000 0.1862 0.3460 0.7942 1.0000\n Al Al9 1.0000 0.3138 0.8460 0.2942 1.0000\n Al Al10 1.0000 0.8268 0.9697 0.5064 1.0000\n Al Al11 1.0000 0.6732 0.4697 0.0064 1.0000\n Al Al12 1.0000 0.1769 0.3478 0.2070 1.0000\n Al Al13 1.0000 0.3231 0.8478 0.7070 1.0000\n Al Al14 1.0000 0.8138 0.6540 0.2942 1.0000\n Al Al15 1.0000 0.3268 0.5303 0.5064 1.0000\n Al Al16 1.0000 0.1836 0.6601 0.0161 1.0000\n O O1 1.0000 0.9780 0.5122 0.1416 1.0000\n O O2 1.0000 0.3431 0.8388 0.9060 1.0000\n O O3 1.0000 0.0201 0.8243 0.1353 1.0000\n O O4 1.0000 0.4813 0.6684 0.6474 1.0000\n O O5 1.0000 0.8431 0.6612 0.9060 1.0000\n O O6 1.0000 0.3432 0.1684 0.8804 1.0000\n O O7 1.0000 0.9799 0.1757 0.6353 1.0000\n O O8 1.0000 0.1569 0.3388 0.4060 1.0000\n O O9 1.0000 0.9813 0.8316 0.6474 1.0000\n O O10 1.0000 0.5201 0.6757 0.1353 1.0000\n O O11 1.0000 0.5220 0.0122 0.6416 1.0000\n O O12 1.0000 0.6569 0.1612 0.4060 1.0000\n O O13 1.0000 0.6573 0.5011 0.4118 1.0000\n O O14 1.0000 0.5187 0.3316 0.1474 1.0000\n O O15 1.0000 0.0187 0.1684 0.1474 1.0000\n O O16 1.0000 0.0220 0.4878 0.6416 1.0000\n O O17 1.0000 0.1573 0.9989 0.4118 1.0000\n O O18 1.0000 0.1568 0.6684 0.3804 1.0000\n O O19 1.0000 0.4799 0.3243 0.6353 1.0000\n O O20 1.0000 0.6568 0.8316 0.3804 1.0000\n O O21 1.0000 0.4780 0.9878 0.1416 1.0000\n O O22 1.0000 0.8427 0.0011 0.9118 1.0000\n O O23 1.0000 0.3427 0.4989 0.9118 1.0000\n O O24 1.0000 0.8432 0.3316 0.8804 1.0000\n Nd Nd1 1.0000 0.6569 0.2920 0.4010 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 13 and 9 that are 2.6900 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg3(SCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3(SCl)2\n_chemical_formula_sum 'Hg6 S4 Cl4'\n_cell_volume 373.0673\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.7500 0.9486 0.1986 1\n Hg Hg1 1 0.3014 0.2500 0.5514 1\n Hg Hg2 1 0.5514 0.3014 0.2500 1\n Hg Hg3 1 0.1986 0.7500 0.9486 1\n Hg Hg4 1 0.9486 0.1986 0.7500 1\n Hg Hg5 1 0.2500 0.5514 0.3014 1\n S S6 1 0.0000 0.9707 0.5000 1\n S S7 1 0.5000 0.0000 0.9707 1\n S S8 1 0.9707 0.5000 0.0000 1\n S S9 1 0.5293 0.5293 0.5293 1\n Cl Cl10 1 -0.0000 0.4806 0.5000 1\n Cl Cl11 1 0.5000 -0.0000 0.4806 1\n Cl Cl12 1 0.0194 0.0194 0.0194 1\n Cl Cl13 1 0.4806 0.5000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hg6S4Cl4Er\n_chemical_formula_sum \"Hg6 S4 Cl4 Er1\"\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.7500 0.9486 0.1986 1.0000\n Hg Hg2 1.0000 0.3014 0.2500 0.5514 1.0000\n Hg Hg3 1.0000 0.5514 0.3014 0.2500 1.0000\n Hg Hg4 1.0000 0.1986 0.7500 0.9486 1.0000\n Hg Hg5 1.0000 0.9486 0.1986 0.7500 1.0000\n Hg Hg6 1.0000 0.2500 0.5514 0.3014 1.0000\n S S1 1.0000 0.0000 0.9707 0.5000 1.0000\n S S2 1.0000 0.5000 0.0000 0.9707 1.0000\n S S3 1.0000 0.9707 0.5000 0.0000 1.0000\n S S4 1.0000 0.5293 0.5293 0.5293 1.0000\n Cl Cl1 1.0000 0.0000 0.4806 0.5000 1.0000\n Cl Cl2 1.0000 0.5000 0.0000 0.4806 1.0000\n Cl Cl3 1.0000 0.0194 0.0194 0.0194 1.0000\n Cl Cl4 1.0000 0.4806 0.5000 0.0000 1.0000\n Er Er1 1.0000 0.5137 0.5199 0.3592 1.0000\n" + }, + { + "action_prompt": "Insert Sb between atoms at indices 11 and 17 that are 1.1200 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_NbSeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSeBr3\n_chemical_formula_sum 'Nb4 Se4 Br12'\n_cell_volume 614.9831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6343 0.0703 0.8497 1\n Nb Nb1 1 0.6343 0.9297 0.6503 1\n Nb Nb2 1 0.3657 0.9297 0.1503 1\n Nb Nb3 1 0.3657 0.0703 0.3497 1\n Se Se4 1 0.1007 0.1566 0.2017 1\n Se Se5 1 0.8993 0.1566 0.7017 1\n Se Se6 1 0.8993 0.8434 0.7983 1\n Se Se7 1 0.1007 0.8434 0.2983 1\n Br Br8 1 0.7758 0.3634 0.9215 1\n Br Br9 1 0.7758 0.6366 0.5785 1\n Br Br10 1 0.2242 0.6366 0.0785 1\n Br Br11 1 0.2242 0.3634 0.4215 1\n Br Br12 1 0.4308 0.2456 0.6950 1\n Br Br13 1 0.4308 0.7544 0.8050 1\n Br Br14 1 0.5692 0.7544 0.3050 1\n Br Br15 1 0.5692 0.2456 0.1950 1\n Br Br16 1 0.3143 0.1475 0.9600 1\n Br Br17 1 0.6857 0.1475 0.4600 1\n Br Br18 1 0.6857 0.8525 0.0400 1\n Br Br19 1 0.3143 0.8525 0.5400 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Se4Br12Sb\n_chemical_formula_sum \"Nb4 Se4 Br12 Sb1\"\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6343 0.0703 0.8497 1.0000\n Nb Nb2 1.0000 0.6343 0.9297 0.6503 1.0000\n Nb Nb3 1.0000 0.3657 0.9297 0.1503 1.0000\n Nb Nb4 1.0000 0.3657 0.0703 0.3497 1.0000\n Se Se1 1.0000 0.1007 0.1566 0.2017 1.0000\n Se Se2 1.0000 0.8993 0.1566 0.7017 1.0000\n Se Se3 1.0000 0.8993 0.8434 0.7983 1.0000\n Se Se4 1.0000 0.1007 0.8434 0.2983 1.0000\n Br Br1 1.0000 0.7758 0.3634 0.9215 1.0000\n Br Br2 1.0000 0.7758 0.6366 0.5785 1.0000\n Br Br3 1.0000 0.2242 0.6366 0.0785 1.0000\n Br Br4 1.0000 0.2242 0.3634 0.4215 1.0000\n Br Br5 1.0000 0.4308 0.2456 0.6950 1.0000\n Br Br6 1.0000 0.4308 0.7544 0.8050 1.0000\n Br Br7 1.0000 0.5692 0.7544 0.3050 1.0000\n Br Br8 1.0000 0.5692 0.2456 0.1950 1.0000\n Br Br9 1.0000 0.3143 0.1475 0.9600 1.0000\n Br Br10 1.0000 0.6857 0.1475 0.4600 1.0000\n Br Br11 1.0000 0.6857 0.8525 0.0400 1.0000\n Br Br12 1.0000 0.3143 0.8525 0.5400 1.0000\n Sb Sb1 1.0000 0.3668 0.2967 0.4334 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 22 and 15 that are 3.4800 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg6S4Br3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6S4Br3Cl\n_chemical_formula_sum 'Hg12 S8 Br6 Cl2'\n_cell_volume 835.0849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1575 0.6944 0.7948 1\n Hg Hg1 1 0.3056 0.8425 0.2052 1\n Hg Hg2 1 0.8425 0.3056 0.2052 1\n Hg Hg3 1 0.6944 0.1575 0.7948 1\n Hg Hg4 1 0.4257 0.4257 0.2253 1\n Hg Hg5 1 0.5743 0.5743 0.7747 1\n Hg Hg6 1 0.2826 0.2826 0.7881 1\n Hg Hg7 1 0.7174 0.7174 0.2119 1\n Hg Hg8 1 0.3677 0.8941 0.4954 1\n Hg Hg9 1 0.1059 0.6323 0.5046 1\n Hg Hg10 1 0.6323 0.1059 0.5046 1\n Hg Hg11 1 0.8941 0.3677 0.4954 1\n S S12 1 0.1762 0.6911 0.2468 1\n S S13 1 0.6911 0.1762 0.2468 1\n S S14 1 0.8238 0.3089 0.7532 1\n S S15 1 0.9524 0.4403 0.2376 1\n S S16 1 0.5597 0.0476 0.7624 1\n S S17 1 0.0476 0.5597 0.7624 1\n S S18 1 0.4403 0.9524 0.2376 1\n S S19 1 0.3089 0.8238 0.7532 1\n Br Br20 1 0.2512 0.2512 0.5020 1\n Br Br21 1 0.7488 0.7488 0.4980 1\n Br Br22 1 0.5000 0.5000 0.5000 1\n Br Br23 1 0.6192 0.6192 0.0104 1\n Br Br24 1 0.3808 0.3808 0.9896 1\n Br Br25 1 0.0000 0.0000 0.5000 1\n Cl Cl26 1 0.1253 0.1253 0.0133 1\n Cl Cl27 1 0.8747 0.8747 0.9867 1\n", + "output": "data_image0\n_chemical_formula_structural Hg12S8Br6Cl2W\n_chemical_formula_sum \"Hg12 S8 Br6 Cl2 W1\"\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1575 0.6944 0.7948 1.0000\n Hg Hg2 1.0000 0.3056 0.8425 0.2052 1.0000\n Hg Hg3 1.0000 0.8425 0.3056 0.2052 1.0000\n Hg Hg4 1.0000 0.6944 0.1575 0.7948 1.0000\n Hg Hg5 1.0000 0.4257 0.4257 0.2253 1.0000\n Hg Hg6 1.0000 0.5743 0.5743 0.7747 1.0000\n Hg Hg7 1.0000 0.2826 0.2826 0.7881 1.0000\n Hg Hg8 1.0000 0.7174 0.7174 0.2119 1.0000\n Hg Hg9 1.0000 0.3677 0.8941 0.4954 1.0000\n Hg Hg10 1.0000 0.1059 0.6323 0.5046 1.0000\n Hg Hg11 1.0000 0.6323 0.1059 0.5046 1.0000\n Hg Hg12 1.0000 0.8941 0.3677 0.4954 1.0000\n S S1 1.0000 0.1762 0.6911 0.2468 1.0000\n S S2 1.0000 0.6911 0.1762 0.2468 1.0000\n S S3 1.0000 0.8238 0.3089 0.7532 1.0000\n S S4 1.0000 0.9523 0.4403 0.2376 1.0000\n S S5 1.0000 0.5597 0.0477 0.7624 1.0000\n S S6 1.0000 0.0477 0.5597 0.7624 1.0000\n S S7 1.0000 0.4403 0.9524 0.2376 1.0000\n S S8 1.0000 0.3089 0.8238 0.7532 1.0000\n Br Br1 1.0000 0.2512 0.2512 0.5020 1.0000\n Br Br2 1.0000 0.7488 0.7488 0.4980 1.0000\n Br Br3 1.0000 0.5000 0.5000 0.5000 1.0000\n Br Br4 1.0000 0.6192 0.6192 0.0104 1.0000\n Br Br5 1.0000 0.3808 0.3808 0.9896 1.0000\n Br Br6 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.1253 0.1253 0.0133 1.0000\n Cl Cl2 1.0000 0.8747 0.8747 0.9867 1.0000\n W W1 1.0000 0.8729 0.4508 0.2836 1.0000\n" + }, + { + "action_prompt": "Insert Cf between atoms at indices 11 and 12 that are 0.9800 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_K3H(SeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3H(SeO4)2\n_chemical_formula_sum 'K6 H2 Se4 O16'\n_cell_volume 465.6797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7572 0.2428 0.2500 1\n K K1 1 0.2428 0.7572 0.7500 1\n K K2 1 0.5390 0.0717 0.6520 1\n K K3 1 0.9283 0.4610 0.8480 1\n K K4 1 0.0717 0.5390 0.1520 1\n K K5 1 0.4610 0.9283 0.3480 1\n H H6 1 0.0000 0.0000 0.0000 1\n H H7 1 0.0000 0.0000 0.5000 1\n Se Se8 1 0.1124 0.6551 0.4613 1\n Se Se9 1 0.3449 0.8876 0.0387 1\n Se Se10 1 0.8876 0.3449 0.5387 1\n Se Se11 1 0.6551 0.1124 0.9613 1\n O O12 1 0.4112 0.3344 0.8814 1\n O O13 1 0.6656 0.5888 0.6186 1\n O O14 1 0.5888 0.6656 0.1186 1\n O O15 1 0.3344 0.4112 0.3814 1\n O O16 1 0.5944 0.0956 0.1253 1\n O O17 1 0.9044 0.4056 0.3747 1\n O O18 1 0.4056 0.9044 0.8747 1\n O O19 1 0.0956 0.5944 0.6253 1\n O O20 1 0.8506 0.8322 0.3997 1\n O O21 1 0.1678 0.1494 0.1003 1\n O O22 1 0.1494 0.1678 0.6003 1\n O O23 1 0.8322 0.8506 0.8997 1\n O O24 1 0.1696 0.8249 0.4385 1\n O O25 1 0.1751 0.8304 0.0615 1\n O O26 1 0.8304 0.1751 0.5615 1\n O O27 1 0.8249 0.1696 0.9385 1\n", + "output": "data_image0\n_chemical_formula_structural K6H2Se4O16Cf\n_chemical_formula_sum \"K6 H2 Se4 O16 Cf1\"\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7572 0.2428 0.2500 1.0000\n K K2 1.0000 0.2428 0.7572 0.7500 1.0000\n K K3 1.0000 0.5390 0.0717 0.6520 1.0000\n K K4 1.0000 0.9283 0.4610 0.8480 1.0000\n K K5 1.0000 0.0717 0.5390 0.1520 1.0000\n K K6 1.0000 0.4610 0.9283 0.3480 1.0000\n H H1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.1124 0.6551 0.4613 1.0000\n Se Se2 1.0000 0.3449 0.8876 0.0387 1.0000\n Se Se3 1.0000 0.8876 0.3449 0.5387 1.0000\n Se Se4 1.0000 0.6551 0.1124 0.9613 1.0000\n O O1 1.0000 0.4112 0.3344 0.8814 1.0000\n O O2 1.0000 0.6656 0.5888 0.6186 1.0000\n O O3 1.0000 0.5888 0.6656 0.1186 1.0000\n O O4 1.0000 0.3344 0.4112 0.3814 1.0000\n O O5 1.0000 0.5944 0.0956 0.1253 1.0000\n O O6 1.0000 0.9044 0.4056 0.3747 1.0000\n O O7 1.0000 0.4056 0.9044 0.8747 1.0000\n O O8 1.0000 0.0956 0.5944 0.6253 1.0000\n O O9 1.0000 0.8506 0.8322 0.3997 1.0000\n O O10 1.0000 0.1678 0.1494 0.1003 1.0000\n O O11 1.0000 0.1494 0.1678 0.6003 1.0000\n O O12 1.0000 0.8322 0.8506 0.8997 1.0000\n O O13 1.0000 0.1696 0.8249 0.4385 1.0000\n O O14 1.0000 0.1751 0.8304 0.0615 1.0000\n O O15 1.0000 0.8304 0.1751 0.5615 1.0000\n O O16 1.0000 0.8249 0.1696 0.9385 1.0000\n Cf Cf1 1.0000 0.5107 0.2438 0.9140 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 23 and 0 that are 1.7000 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_CoH9(CN2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH9(CN2)3\n_chemical_formula_sum 'Co2 H18 C6 N12'\n_cell_volume 380.5645\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.5000 0.5000 1\n Co Co1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.6494 0.4524 0.2010 1\n H H3 1 0.2010 0.6494 0.4524 1\n H H4 1 0.7990 0.3506 0.5476 1\n H H5 1 0.5476 0.7990 0.3506 1\n H H6 1 0.4349 0.3399 0.1607 1\n H H7 1 0.1607 0.4349 0.3399 1\n H H8 1 0.3399 0.1607 0.4349 1\n H H9 1 0.5651 0.6601 0.8393 1\n H H10 1 0.8393 0.5651 0.6601 1\n H H11 1 0.6601 0.8393 0.5651 1\n H H12 1 0.6020 0.2493 0.2740 1\n H H13 1 0.3506 0.5476 0.7990 1\n H H14 1 0.2493 0.2740 0.6020 1\n H H15 1 0.3980 0.7507 0.7260 1\n H H16 1 0.7260 0.3980 0.7507 1\n H H17 1 0.7507 0.7260 0.3980 1\n H H18 1 0.4524 0.2010 0.6494 1\n H H19 1 0.2740 0.6020 0.2493 1\n C C20 1 0.2257 0.9503 0.1224 1\n C C21 1 0.7743 0.0497 0.8776 1\n C C22 1 0.9503 0.1224 0.2257 1\n C C23 1 0.8776 0.7743 0.0497 1\n C C24 1 0.0497 0.8776 0.7743 1\n C C25 1 0.1224 0.2257 0.9503 1\n N N26 1 0.2599 0.5519 0.3722 1\n N N27 1 0.7401 0.4481 0.6278 1\n N N28 1 0.6278 0.7401 0.4481 1\n N N29 1 0.4481 0.6278 0.7401 1\n N N30 1 0.0772 0.7961 0.6334 1\n N N31 1 0.6334 0.0772 0.7961 1\n N N32 1 0.7961 0.6334 0.0772 1\n N N33 1 0.5519 0.3722 0.2599 1\n N N34 1 0.3666 0.9228 0.2039 1\n N N35 1 0.2039 0.3666 0.9228 1\n N N36 1 0.3722 0.2599 0.5519 1\n N N37 1 0.9228 0.2039 0.3666 1\n", + "output": "data_image0\n_chemical_formula_structural Co2H18C6N12Pd\n_chemical_formula_sum \"Co2 H18 C6 N12 Pd1\"\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.6494 0.4524 0.2010 1.0000\n H H2 1.0000 0.2010 0.6494 0.4524 1.0000\n H H3 1.0000 0.7990 0.3506 0.5476 1.0000\n H H4 1.0000 0.5476 0.7990 0.3506 1.0000\n H H5 1.0000 0.4349 0.3399 0.1607 1.0000\n H H6 1.0000 0.1607 0.4349 0.3399 1.0000\n H H7 1.0000 0.3399 0.1607 0.4349 1.0000\n H H8 1.0000 0.5651 0.6601 0.8393 1.0000\n H H9 1.0000 0.8393 0.5651 0.6601 1.0000\n H H10 1.0000 0.6601 0.8393 0.5651 1.0000\n H H11 1.0000 0.6020 0.2493 0.2740 1.0000\n H H12 1.0000 0.3506 0.5476 0.7990 1.0000\n H H13 1.0000 0.2493 0.2740 0.6020 1.0000\n H H14 1.0000 0.3980 0.7507 0.7260 1.0000\n H H15 1.0000 0.7260 0.3980 0.7507 1.0000\n H H16 1.0000 0.7507 0.7260 0.3980 1.0000\n H H17 1.0000 0.4524 0.2010 0.6494 1.0000\n H H18 1.0000 0.2740 0.6020 0.2493 1.0000\n C C1 1.0000 0.2257 0.9503 0.1224 1.0000\n C C2 1.0000 0.7743 0.0497 0.8776 1.0000\n C C3 1.0000 0.9503 0.1224 0.2257 1.0000\n C C4 1.0000 0.8776 0.7743 0.0497 1.0000\n C C5 1.0000 0.0497 0.8776 0.7743 1.0000\n C C6 1.0000 0.1224 0.2257 0.9503 1.0000\n N N1 1.0000 0.2599 0.5519 0.3722 1.0000\n N N2 1.0000 0.7401 0.4481 0.6278 1.0000\n N N3 1.0000 0.6278 0.7401 0.4481 1.0000\n N N4 1.0000 0.4481 0.6278 0.7401 1.0000\n N N5 1.0000 0.0772 0.7961 0.6334 1.0000\n N N6 1.0000 0.6334 0.0772 0.7961 1.0000\n N N7 1.0000 0.7961 0.6334 0.0772 1.0000\n N N8 1.0000 0.5519 0.3722 0.2599 1.0000\n N N9 1.0000 0.3666 0.9228 0.2039 1.0000\n N N10 1.0000 0.2039 0.3666 0.9228 1.0000\n N N11 1.0000 0.3722 0.2599 0.5519 1.0000\n N N12 1.0000 0.9228 0.2039 0.3666 1.0000\n Pd Pd1 1.0000 0.7496 0.6813 0.2023 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 8 and 16 that are 1.4500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CaH12(BrO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaH12(BrO3)2\n_chemical_formula_sum 'Ca1 H12 Br2 O6'\n_cell_volume 234.3926\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n H H1 1 0.0988 0.4227 0.0906 1\n H H2 1 0.5773 0.6762 0.0906 1\n H H3 1 0.3238 0.9012 0.0906 1\n H H4 1 0.6762 0.5773 0.9094 1\n H H5 1 0.9012 0.3238 0.9094 1\n H H6 1 0.4227 0.0988 0.9094 1\n H H7 1 0.1101 0.7746 0.5177 1\n H H8 1 0.2254 0.3355 0.5177 1\n H H9 1 0.6645 0.8899 0.5177 1\n H H10 1 0.7746 0.1101 0.4823 1\n H H11 1 0.8899 0.6645 0.4823 1\n H H12 1 0.3355 0.2254 0.4823 1\n Br Br13 1 0.3333 0.6667 0.4104 1\n Br Br14 1 0.6667 0.3333 0.5896 1\n O O15 1 0.6994 0.6994 0.0000 1\n O O16 1 0.0000 0.3006 0.0000 1\n O O17 1 0.3006 0.0000 0.0000 1\n O O18 1 0.2063 0.2063 0.5000 1\n O O19 1 0.0000 0.7937 0.5000 1\n O O20 1 0.7937 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural CaH12Br2O6Ir\n_chemical_formula_sum \"Ca1 H12 Br2 O6 Ir1\"\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.0988 0.4227 0.0906 1.0000\n H H2 1.0000 0.5773 0.6762 0.0906 1.0000\n H H3 1.0000 0.3238 0.9012 0.0906 1.0000\n H H4 1.0000 0.6762 0.5773 0.9094 1.0000\n H H5 1.0000 0.9012 0.3238 0.9094 1.0000\n H H6 1.0000 0.4227 0.0988 0.9094 1.0000\n H H7 1.0000 0.1101 0.7746 0.5177 1.0000\n H H8 1.0000 0.2254 0.3355 0.5177 1.0000\n H H9 1.0000 0.6645 0.8899 0.5177 1.0000\n H H10 1.0000 0.7746 0.1101 0.4823 1.0000\n H H11 1.0000 0.8899 0.6645 0.4823 1.0000\n H H12 1.0000 0.3355 0.2254 0.4823 1.0000\n Br Br1 1.0000 0.3333 0.6667 0.4104 1.0000\n Br Br2 1.0000 0.6667 0.3333 0.5896 1.0000\n O O1 1.0000 0.6994 0.6994 0.0000 1.0000\n O O2 1.0000 0.0000 0.3006 0.0000 1.0000\n O O3 1.0000 0.3006 0.0000 0.0000 1.0000\n O O4 1.0000 0.2063 0.2063 0.5000 1.0000\n O O5 1.0000 0.0000 0.7937 0.5000 1.0000\n O O6 1.0000 0.7937 0.0000 0.5000 1.0000\n Ir Ir1 1.0000 0.1052 0.3169 0.2415 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 3 and 19 that are 4.7200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_RbAl(H2N)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAl(H2N)4\n_chemical_formula_sum 'Rb2 Al2 H16 N8'\n_cell_volume 376.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.0000 0.8254 1\n Rb Rb1 1 0.0000 0.5000 0.1746 1\n Al Al2 1 0.0000 0.0000 -0.0000 1\n Al Al3 1 0.5000 0.5000 -0.0000 1\n H H4 1 0.2165 0.2279 0.0143 1\n H H5 1 0.7279 0.2835 0.0143 1\n H H6 1 0.2721 0.7165 0.0143 1\n H H7 1 0.7835 0.7721 0.0143 1\n H H8 1 0.2835 0.2721 0.9857 1\n H H9 1 0.7721 0.2165 0.9857 1\n H H10 1 0.2279 0.7835 0.9857 1\n H H11 1 0.7165 0.7279 0.9857 1\n H H12 1 0.6426 0.3985 0.4205 1\n H H13 1 0.8985 0.8574 0.4205 1\n H H14 1 0.1015 0.1426 0.4205 1\n H H15 1 0.3574 0.6015 0.4205 1\n H H16 1 0.1426 0.8985 0.5795 1\n H H17 1 0.3985 0.3574 0.5795 1\n H H18 1 0.6015 0.6426 0.5795 1\n H H19 1 0.8574 0.1015 0.5795 1\n N N20 1 0.3371 0.5267 0.2529 1\n N N21 1 0.0267 0.1629 0.2529 1\n N N22 1 0.9733 0.8371 0.2529 1\n N N23 1 0.6629 0.4733 0.2529 1\n N N24 1 0.1629 0.9733 0.7471 1\n N N25 1 0.4733 0.3371 0.7471 1\n N N26 1 0.5267 0.6629 0.7471 1\n N N27 1 0.8371 0.0267 0.7471 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Al2H16N8Sm\n_chemical_formula_sum \"Rb2 Al2 H16 N8 Sm1\"\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.0000 0.8254 1.0000\n Rb Rb2 1.0000 0.0000 0.5000 0.1746 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.0000 1.0000\n H H1 1.0000 0.2165 0.2279 0.0143 1.0000\n H H2 1.0000 0.7279 0.2835 0.0143 1.0000\n H H3 1.0000 0.2721 0.7165 0.0143 1.0000\n H H4 1.0000 0.7835 0.7721 0.0143 1.0000\n H H5 1.0000 0.2835 0.2721 0.9857 1.0000\n H H6 1.0000 0.7721 0.2165 0.9857 1.0000\n H H7 1.0000 0.2279 0.7835 0.9857 1.0000\n H H8 1.0000 0.7165 0.7279 0.9857 1.0000\n H H9 1.0000 0.6426 0.3985 0.4205 1.0000\n H H10 1.0000 0.8985 0.8574 0.4205 1.0000\n H H11 1.0000 0.1015 0.1426 0.4205 1.0000\n H H12 1.0000 0.3574 0.6015 0.4205 1.0000\n H H13 1.0000 0.1426 0.8985 0.5795 1.0000\n H H14 1.0000 0.3985 0.3574 0.5795 1.0000\n H H15 1.0000 0.6015 0.6426 0.5795 1.0000\n H H16 1.0000 0.8574 0.1015 0.5795 1.0000\n N N1 1.0000 0.3371 0.5267 0.2529 1.0000\n N N2 1.0000 0.0267 0.1629 0.2529 1.0000\n N N3 1.0000 0.9733 0.8371 0.2529 1.0000\n N N4 1.0000 0.6629 0.4733 0.2529 1.0000\n N N5 1.0000 0.1629 0.9733 0.7471 1.0000\n N N6 1.0000 0.4733 0.3371 0.7471 1.0000\n N N7 1.0000 0.5267 0.6629 0.7471 1.0000\n N N8 1.0000 0.8371 0.0267 0.7471 1.0000\n Sm Sm1 1.0000 0.8037 0.1613 0.4925 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 8 and 4 that are 2.2900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_OsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsSe2\n_chemical_formula_sum 'Os4 Se8'\n_cell_volume 213.7814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 -0.0000 0.5000 0.5000 1\n Os Os1 1 0.5000 0.5000 0.0000 1\n Os Os2 1 0.5000 -0.0000 0.5000 1\n Os Os3 1 -0.0000 -0.0000 0.0000 1\n Se Se4 1 0.3782 0.1218 0.8782 1\n Se Se5 1 0.1218 0.8782 0.3782 1\n Se Se6 1 0.8782 0.3782 0.1218 1\n Se Se7 1 0.6218 0.6218 0.6218 1\n Se Se8 1 0.3782 0.3782 0.3782 1\n Se Se9 1 0.1218 0.6218 0.8782 1\n Se Se10 1 0.8782 0.1218 0.6218 1\n Se Se11 1 0.6218 0.8782 0.1218 1\n", + "output": "data_image0\n_chemical_formula_structural Os4Se8Ar\n_chemical_formula_sum \"Os4 Se8 Ar1\"\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0000 0.0000 0.5000 0.5000 1.0000\n Os Os2 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os3 1.0000 0.5000 0.0000 0.5000 1.0000\n Os Os4 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.3782 0.1218 0.8782 1.0000\n Se Se2 1.0000 0.1218 0.8782 0.3782 1.0000\n Se Se3 1.0000 0.8782 0.3782 0.1218 1.0000\n Se Se4 1.0000 0.6218 0.6218 0.6218 1.0000\n Se Se5 1.0000 0.3782 0.3782 0.3782 1.0000\n Se Se6 1.0000 0.1218 0.6218 0.8782 1.0000\n Se Se7 1.0000 0.8782 0.1218 0.6218 1.0000\n Se Se8 1.0000 0.6218 0.8782 0.1218 1.0000\n Ar Ar1 1.0000 0.3782 0.2033 0.7192 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 10 and 6 that are 5.0800 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_LiCuPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuPO4F\n_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'\n_cell_volume 176.7131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4330 0.0766 0.8088 1\n Li Li1 1 0.5670 0.9234 0.1912 1\n Cu Cu2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n P P4 1 0.8836 0.5518 0.2411 1\n P P5 1 0.1164 0.4482 0.7589 1\n O O6 1 0.1709 0.2869 0.9141 1\n O O7 1 0.3225 0.3546 0.6538 1\n O O8 1 0.6775 0.6454 0.3462 1\n O O9 1 0.8127 0.3521 0.6038 1\n O O10 1 0.8291 0.7131 0.0859 1\n O O11 1 0.1873 0.6479 0.3962 1\n O O12 1 0.2176 0.7593 0.8771 1\n O O13 1 0.7824 0.2407 0.1229 1\n F F14 1 0.6792 0.8787 0.7471 1\n F F15 1 0.3208 0.1213 0.2529 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Cu2P2O8F2Al\n_chemical_formula_sum \"Li2 Cu2 P2 O8 F2 Al1\"\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4330 0.0766 0.8088 1.0000\n Li Li2 1.0000 0.5670 0.9234 0.1912 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n P P1 1.0000 0.8836 0.5518 0.2411 1.0000\n P P2 1.0000 0.1164 0.4482 0.7589 1.0000\n O O1 1.0000 0.1709 0.2869 0.9141 1.0000\n O O2 1.0000 0.3225 0.3546 0.6538 1.0000\n O O3 1.0000 0.6775 0.6454 0.3462 1.0000\n O O4 1.0000 0.8127 0.3521 0.6038 1.0000\n O O5 1.0000 0.8291 0.7131 0.0859 1.0000\n O O6 1.0000 0.1873 0.6479 0.3962 1.0000\n O O7 1.0000 0.2176 0.7593 0.8771 1.0000\n O O8 1.0000 0.7824 0.2407 0.1229 1.0000\n F F1 1.0000 0.6792 0.8787 0.7471 1.0000\n F F2 1.0000 0.3208 0.1213 0.2529 1.0000\n Al Al1 1.0000 0.4331 0.4567 0.5841 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 46 and 1 that are 3.3400 Å from 46 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2FePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FePCO7\n_chemical_formula_sum 'Li8 Fe4 P4 C4 O28'\n_cell_volume 556.6760\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7851 0.4002 0.3877 1\n Li Li1 1 0.7851 0.9002 0.8877 1\n Li Li2 1 0.2149 0.5998 0.6123 1\n Li Li3 1 0.2149 0.0998 0.1123 1\n Li Li4 1 0.2149 0.3623 0.8498 1\n Li Li5 1 0.2148 0.8623 0.3498 1\n Li Li6 1 0.7852 0.6377 0.1502 1\n Li Li7 1 0.7852 0.1377 0.6502 1\n Fe Fe8 1 0.7861 0.0516 0.3015 1\n Fe Fe9 1 0.2139 0.9484 0.6985 1\n Fe Fe10 1 0.7863 0.5517 0.8014 1\n Fe Fe11 1 0.2137 0.4483 0.1986 1\n P P12 1 0.7274 0.3372 0.0871 1\n P P13 1 0.7274 0.8371 0.5871 1\n P P14 1 0.2726 0.6628 0.9129 1\n P P15 1 0.2726 0.1629 0.4129 1\n C C16 1 0.7429 0.4049 0.6549 1\n C C17 1 0.7429 0.9049 0.1549 1\n C C18 1 0.2571 0.5951 0.3451 1\n C C19 1 0.2571 0.0951 0.8451 1\n O O20 1 0.9739 0.4349 0.6849 1\n O O21 1 0.9739 0.9349 0.1849 1\n O O22 1 0.0261 0.5651 0.3151 1\n O O23 1 0.0261 0.0651 0.8151 1\n O O24 1 0.4579 0.5420 0.2920 1\n O O25 1 0.4579 0.0420 0.7920 1\n O O26 1 0.5421 0.4580 0.7080 1\n O O27 1 0.5421 0.9580 0.2080 1\n O O28 1 0.1691 0.5790 0.8290 1\n O O29 1 0.1691 0.0790 0.3290 1\n O O30 1 0.8309 0.4210 0.1710 1\n O O31 1 0.8309 0.9210 0.6710 1\n O O32 1 0.4206 0.3473 0.0973 1\n O O33 1 0.4206 0.8473 0.5973 1\n O O34 1 0.5794 0.6527 0.9027 1\n O O35 1 0.5794 0.1527 0.4027 1\n O O36 1 0.7139 0.8320 0.0820 1\n O O37 1 0.7139 0.3320 0.5820 1\n O O38 1 0.2861 0.1680 0.9180 1\n O O39 1 0.2861 0.6680 0.4180 1\n O O40 1 0.1720 0.8060 0.8630 1\n O O41 1 0.1720 0.3060 0.3630 1\n O O42 1 0.1719 0.6130 0.0560 1\n O O43 1 0.1719 0.1130 0.5560 1\n O O44 1 0.8281 0.3870 0.9440 1\n O O45 1 0.8281 0.8870 0.4440 1\n O O46 1 0.8280 0.1940 0.1370 1\n O O47 1 0.8280 0.6940 0.6370 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Fe4P4C4O28Pt\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O28 Pt1\"\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7851 0.4002 0.3877 1.0000\n Li Li2 1.0000 0.7851 0.9002 0.8877 1.0000\n Li Li3 1.0000 0.2149 0.5998 0.6123 1.0000\n Li Li4 1.0000 0.2149 0.0998 0.1123 1.0000\n Li Li5 1.0000 0.2149 0.3623 0.8498 1.0000\n Li Li6 1.0000 0.2148 0.8623 0.3498 1.0000\n Li Li7 1.0000 0.7852 0.6377 0.1502 1.0000\n Li Li8 1.0000 0.7852 0.1377 0.6502 1.0000\n Fe Fe1 1.0000 0.7861 0.0516 0.3015 1.0000\n Fe Fe2 1.0000 0.2139 0.9484 0.6985 1.0000\n Fe Fe3 1.0000 0.7863 0.5517 0.8014 1.0000\n Fe Fe4 1.0000 0.2137 0.4483 0.1986 1.0000\n P P1 1.0000 0.7274 0.3372 0.0871 1.0000\n P P2 1.0000 0.7274 0.8371 0.5871 1.0000\n P P3 1.0000 0.2726 0.6628 0.9129 1.0000\n P P4 1.0000 0.2726 0.1629 0.4129 1.0000\n C C1 1.0000 0.7429 0.4049 0.6549 1.0000\n C C2 1.0000 0.7429 0.9049 0.1549 1.0000\n C C3 1.0000 0.2571 0.5951 0.3451 1.0000\n C C4 1.0000 0.2571 0.0951 0.8451 1.0000\n O O1 1.0000 0.9739 0.4349 0.6849 1.0000\n O O2 1.0000 0.9739 0.9349 0.1849 1.0000\n O O3 1.0000 0.0261 0.5651 0.3151 1.0000\n O O4 1.0000 0.0261 0.0651 0.8151 1.0000\n O O5 1.0000 0.4579 0.5420 0.2920 1.0000\n O O6 1.0000 0.4579 0.0420 0.7920 1.0000\n O O7 1.0000 0.5421 0.4580 0.7080 1.0000\n O O8 1.0000 0.5421 0.9580 0.2080 1.0000\n O O9 1.0000 0.1691 0.5790 0.8290 1.0000\n O O10 1.0000 0.1691 0.0790 0.3290 1.0000\n O O11 1.0000 0.8309 0.4210 0.1710 1.0000\n O O12 1.0000 0.8309 0.9210 0.6710 1.0000\n O O13 1.0000 0.4206 0.3473 0.0973 1.0000\n O O14 1.0000 0.4206 0.8473 0.5973 1.0000\n O O15 1.0000 0.5794 0.6527 0.9027 1.0000\n O O16 1.0000 0.5794 0.1527 0.4027 1.0000\n O O17 1.0000 0.7139 0.8320 0.0820 1.0000\n O O18 1.0000 0.7139 0.3320 0.5820 1.0000\n O O19 1.0000 0.2861 0.1680 0.9180 1.0000\n O O20 1.0000 0.2861 0.6680 0.4180 1.0000\n O O21 1.0000 0.1720 0.8060 0.8630 1.0000\n O O22 1.0000 0.1720 0.3060 0.3630 1.0000\n O O23 1.0000 0.1719 0.6130 0.0560 1.0000\n O O24 1.0000 0.1719 0.1130 0.5560 1.0000\n O O25 1.0000 0.8281 0.3870 0.9440 1.0000\n O O26 1.0000 0.8281 0.8870 0.4440 1.0000\n O O27 1.0000 0.8280 0.1940 0.1370 1.0000\n O O28 1.0000 0.8280 0.6940 0.6370 1.0000\n Pt Pt1 1.0000 0.8165 0.3835 0.3384 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 16 and 9 that are 0.9100 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnP2O7\n_chemical_formula_sum 'Li2 Mn2 P4 O14'\n_cell_volume 260.0811\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7056 0.0085 0.8451 1\n Li Li1 1 0.2944 0.9915 0.1549 1\n Mn Mn2 1 0.8996 0.3529 0.2471 1\n Mn Mn3 1 0.1004 0.6471 0.7529 1\n P P4 1 0.7831 0.8602 0.2411 1\n P P5 1 0.6518 0.6095 0.6425 1\n P P6 1 0.2169 0.1398 0.7589 1\n P P7 1 0.3482 0.3905 0.3575 1\n O O8 1 0.0616 0.9651 0.7584 1\n O O9 1 0.6133 0.9398 0.1372 1\n O O10 1 0.9384 0.0349 0.2416 1\n O O11 1 0.3867 0.0602 0.8628 1\n O O12 1 0.3606 0.2029 0.5304 1\n O O13 1 0.2162 0.3023 0.2435 1\n O O14 1 0.0535 0.3428 0.8410 1\n O O15 1 0.6019 0.3971 0.2210 1\n O O16 1 0.7658 0.3996 0.5519 1\n O O17 1 0.2342 0.6004 0.4481 1\n O O18 1 0.3981 0.6029 0.7790 1\n O O19 1 0.9465 0.6572 0.1590 1\n O O20 1 0.7838 0.6977 0.7565 1\n O O21 1 0.6394 0.7971 0.4696 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn2P4O14Au\n_chemical_formula_sum \"Li2 Mn2 P4 O14 Au1\"\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7056 0.0085 0.8451 1.0000\n Li Li2 1.0000 0.2944 0.9915 0.1549 1.0000\n Mn Mn1 1.0000 0.8996 0.3529 0.2471 1.0000\n Mn Mn2 1.0000 0.1004 0.6471 0.7529 1.0000\n P P1 1.0000 0.7831 0.8602 0.2411 1.0000\n P P2 1.0000 0.6518 0.6095 0.6425 1.0000\n P P3 1.0000 0.2169 0.1398 0.7589 1.0000\n P P4 1.0000 0.3482 0.3905 0.3575 1.0000\n O O1 1.0000 0.0616 0.9651 0.7584 1.0000\n O O2 1.0000 0.6133 0.9398 0.1372 1.0000\n O O3 1.0000 0.9384 0.0349 0.2416 1.0000\n O O4 1.0000 0.3867 0.0602 0.8628 1.0000\n O O5 1.0000 0.3606 0.2029 0.5304 1.0000\n O O6 1.0000 0.2162 0.3023 0.2435 1.0000\n O O7 1.0000 0.0535 0.3428 0.8410 1.0000\n O O8 1.0000 0.6019 0.3971 0.2210 1.0000\n O O9 1.0000 0.7658 0.3996 0.5519 1.0000\n O O10 1.0000 0.2342 0.6004 0.4481 1.0000\n O O11 1.0000 0.3981 0.6029 0.7790 1.0000\n O O12 1.0000 0.9465 0.6572 0.1590 1.0000\n O O13 1.0000 0.7838 0.6977 0.7565 1.0000\n O O14 1.0000 0.6394 0.7971 0.4696 1.0000\n Au Au1 1.0000 0.7346 0.5101 0.4670 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 7 and 24 that are 1.2200 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(PO3)4\n_chemical_formula_sum 'Fe2 P8 O24'\n_cell_volume 460.6586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n P P2 1 0.7275 0.2746 0.4630 1\n P P3 1 0.7254 0.2725 0.0370 1\n P P4 1 0.6985 0.6637 0.8124 1\n P P5 1 0.2746 0.7275 0.9630 1\n P P6 1 0.2725 0.7254 0.5370 1\n P P7 1 0.3363 0.3015 0.6876 1\n P P8 1 0.6637 0.6985 0.3124 1\n P P9 1 0.3015 0.3363 0.1876 1\n O O10 1 0.8761 0.1404 0.1244 1\n O O11 1 0.1925 0.3569 0.3444 1\n O O12 1 0.8075 0.6431 0.6556 1\n O O13 1 0.8186 0.3188 0.5591 1\n O O14 1 0.3188 0.8186 0.0591 1\n O O15 1 0.4781 0.6413 0.8468 1\n O O16 1 0.3141 0.1515 0.1529 1\n O O17 1 0.2080 0.5272 0.0659 1\n O O18 1 0.5272 0.2080 0.5659 1\n O O19 1 0.3587 0.5219 0.6532 1\n O O20 1 0.1239 0.8596 0.8756 1\n O O21 1 0.3569 0.1925 0.8444 1\n O O22 1 0.8485 0.6859 0.3471 1\n O O23 1 0.1404 0.8761 0.6244 1\n O O24 1 0.8596 0.1239 0.3756 1\n O O25 1 0.6812 0.1814 0.9409 1\n O O26 1 0.6431 0.8075 0.1556 1\n O O27 1 0.1814 0.6812 0.4409 1\n O O28 1 0.6413 0.4781 0.3468 1\n O O29 1 0.4728 0.7920 0.4341 1\n O O30 1 0.7920 0.4728 0.9341 1\n O O31 1 0.6859 0.8485 0.8471 1\n O O32 1 0.5219 0.3587 0.1532 1\n O O33 1 0.1515 0.3141 0.6529 1\n", + "output": "data_image0\n_chemical_formula_structural Fe2P8O24Th\n_chemical_formula_sum \"Fe2 P8 O24 Th1\"\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.7275 0.2746 0.4630 1.0000\n P P2 1.0000 0.7254 0.2725 0.0370 1.0000\n P P3 1.0000 0.6985 0.6637 0.8124 1.0000\n P P4 1.0000 0.2746 0.7275 0.9630 1.0000\n P P5 1.0000 0.2725 0.7254 0.5370 1.0000\n P P6 1.0000 0.3363 0.3015 0.6876 1.0000\n P P7 1.0000 0.6637 0.6985 0.3124 1.0000\n P P8 1.0000 0.3015 0.3363 0.1876 1.0000\n O O1 1.0000 0.8761 0.1404 0.1244 1.0000\n O O2 1.0000 0.1925 0.3569 0.3444 1.0000\n O O3 1.0000 0.8075 0.6431 0.6556 1.0000\n O O4 1.0000 0.8186 0.3188 0.5591 1.0000\n O O5 1.0000 0.3188 0.8186 0.0591 1.0000\n O O6 1.0000 0.4781 0.6413 0.8468 1.0000\n O O7 1.0000 0.3141 0.1515 0.1529 1.0000\n O O8 1.0000 0.2080 0.5272 0.0659 1.0000\n O O9 1.0000 0.5272 0.2080 0.5659 1.0000\n O O10 1.0000 0.3587 0.5219 0.6532 1.0000\n O O11 1.0000 0.1239 0.8596 0.8756 1.0000\n O O12 1.0000 0.3569 0.1925 0.8444 1.0000\n O O13 1.0000 0.8485 0.6859 0.3471 1.0000\n O O14 1.0000 0.1404 0.8761 0.6244 1.0000\n O O15 1.0000 0.8596 0.1239 0.3756 1.0000\n O O16 1.0000 0.6812 0.1814 0.9409 1.0000\n O O17 1.0000 0.6431 0.8075 0.1556 1.0000\n O O18 1.0000 0.1814 0.6812 0.4409 1.0000\n O O19 1.0000 0.6413 0.4781 0.3468 1.0000\n O O20 1.0000 0.4728 0.7920 0.4341 1.0000\n O O21 1.0000 0.7920 0.4728 0.9341 1.0000\n O O22 1.0000 0.6859 0.8485 0.8471 1.0000\n O O23 1.0000 0.5219 0.3587 0.1532 1.0000\n O O24 1.0000 0.1515 0.3141 0.6529 1.0000\n Th Th1 1.0000 0.4901 0.2493 0.5959 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 10 and 8 that are 1.8900 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_ErBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErBH4\n_chemical_formula_sum 'Er3 B3 H12'\n_cell_volume 133.5614\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.5439 1.0000 1\n Er Er1 1 0.3359 0.8892 0.6717 1\n Er Er2 1 0.6641 0.2174 0.3283 1\n B B3 1 1.0000 0.0547 0.0000 1\n B B4 1 0.3345 0.3862 0.6693 1\n B B5 1 0.6655 0.7169 0.3307 1\n H H6 1 0.9084 0.0936 0.8168 1\n H H7 1 0.0916 0.2769 0.1832 1\n H H8 1 0.7449 0.9183 0.0000 1\n H H9 1 0.2551 0.9183 1.0000 1\n H H10 1 0.0798 0.5184 0.6728 1\n H H11 1 0.9203 0.8456 0.3272 1\n H H12 1 0.4201 0.3338 0.8401 1\n H H13 1 0.5800 0.4937 0.1599 1\n H H14 1 0.5931 0.5184 0.6728 1\n H H15 1 0.4069 0.8456 0.3272 1\n H H16 1 0.2417 0.1764 0.4834 1\n H H17 1 0.7583 0.6930 0.5166 1\n", + "output": "data_image0\n_chemical_formula_structural Er3B3H12Tm\n_chemical_formula_sum \"Er3 B3 H12 Tm1\"\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.5439 1.0000 1.0000\n Er Er2 1.0000 0.3359 0.8892 0.6717 1.0000\n Er Er3 1.0000 0.6641 0.2174 0.3283 1.0000\n B B1 1.0000 1.0000 0.0547 0.0000 1.0000\n B B2 1.0000 0.3345 0.3862 0.6693 1.0000\n B B3 1.0000 0.6655 0.7169 0.3307 1.0000\n H H1 1.0000 0.9084 0.0936 0.8168 1.0000\n H H2 1.0000 0.0916 0.2769 0.1832 1.0000\n H H3 1.0000 0.7449 0.9183 1e-06 1.0000\n H H4 1.0000 0.2551 0.9183 1.0000 1.0000\n H H5 1.0000 0.0798 0.5184 0.6728 1.0000\n H H6 1.0000 0.9203 0.8456 0.3272 1.0000\n H H7 1.0000 0.4201 0.3338 0.8401 1.0000\n H H8 1.0000 0.5800 0.4937 0.1599 1.0000\n H H9 1.0000 0.5931 0.5184 0.6728 1.0000\n H H10 1.0000 0.4069 0.8456 0.3272 1.0000\n H H11 1.0000 0.2417 0.1764 0.4834 1.0000\n H H12 1.0000 0.7583 0.6930 0.5166 1.0000\n Tm Tm1 1.0000 0.2589 0.6261 0.4916 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 19 and 11 that are 3.9600 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe6 P6 O24'\n_cell_volume 457.2039\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4451 0.3849 0.5273 1\n Fe Fe1 1 0.0602 0.6151 0.0273 1\n Fe Fe2 1 0.6151 0.0602 0.5273 1\n Fe Fe3 1 0.5549 0.9398 0.0273 1\n Fe Fe4 1 0.9398 0.5549 0.5273 1\n Fe Fe5 1 0.3849 0.4451 0.0273 1\n P P6 1 0.6667 0.3333 0.8256 1\n P P7 1 0.3333 0.6667 0.3256 1\n P P8 1 0.6667 0.3333 0.2173 1\n P P9 1 0.3333 0.6667 0.7173 1\n P P10 1 0.0000 0.0000 0.4770 1\n P P11 1 0.0000 0.0000 0.9770 1\n O O12 1 0.2248 0.1200 0.5434 1\n O O13 1 0.1049 0.8800 0.0434 1\n O O14 1 0.4780 0.3450 0.8741 1\n O O15 1 0.1331 0.6550 0.3741 1\n O O16 1 0.1116 0.5283 0.6664 1\n O O17 1 0.5832 0.4717 0.1664 1\n O O18 1 0.4168 0.8884 0.6664 1\n O O19 1 0.5283 0.1116 0.1664 1\n O O20 1 0.6667 0.3333 0.3907 1\n O O21 1 0.0000 0.0000 0.3194 1\n O O22 1 0.3333 0.6667 0.8907 1\n O O23 1 0.6667 0.3333 0.6525 1\n O O24 1 0.3333 0.6667 0.1525 1\n O O25 1 0.8951 0.7752 0.5434 1\n O O26 1 0.1200 0.2248 0.0434 1\n O O27 1 0.6550 0.1331 0.8741 1\n O O28 1 0.5220 0.8669 0.3741 1\n O O29 1 0.8669 0.5220 0.8741 1\n O O30 1 0.3450 0.4780 0.3741 1\n O O31 1 0.4717 0.5832 0.6664 1\n O O32 1 0.8884 0.4168 0.1664 1\n O O33 1 0.8800 0.1049 0.5434 1\n O O34 1 0.7752 0.8951 0.0434 1\n O O35 1 0.0000 0.0000 0.8194 1\n", + "output": "data_image0\n_chemical_formula_structural Fe6P6O24Sn\n_chemical_formula_sum \"Fe6 P6 O24 Sn1\"\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4451 0.3849 0.5273 1.0000\n Fe Fe2 1.0000 0.0602 0.6151 0.0273 1.0000\n Fe Fe3 1.0000 0.6151 0.0602 0.5273 1.0000\n Fe Fe4 1.0000 0.5549 0.9398 0.0273 1.0000\n Fe Fe5 1.0000 0.9398 0.5549 0.5273 1.0000\n Fe Fe6 1.0000 0.3849 0.4451 0.0273 1.0000\n P P1 1.0000 0.6667 0.3333 0.8256 1.0000\n P P2 1.0000 0.3333 0.6667 0.3256 1.0000\n P P3 1.0000 0.6667 0.3333 0.2173 1.0000\n P P4 1.0000 0.3333 0.6667 0.7173 1.0000\n P P5 1.0000 0.0000 0.0000 0.4770 1.0000\n P P6 1.0000 0.0000 0.0000 0.9770 1.0000\n O O1 1.0000 0.2248 0.1200 0.5434 1.0000\n O O2 1.0000 0.1049 0.8800 0.0434 1.0000\n O O3 1.0000 0.4780 0.3450 0.8741 1.0000\n O O4 1.0000 0.1331 0.6550 0.3741 1.0000\n O O5 1.0000 0.1116 0.5283 0.6664 1.0000\n O O6 1.0000 0.5832 0.4717 0.1664 1.0000\n O O7 1.0000 0.4168 0.8884 0.6664 1.0000\n O O8 1.0000 0.5283 0.1116 0.1664 1.0000\n O O9 1.0000 0.6667 0.3333 0.3907 1.0000\n O O10 1.0000 0.0000 0.0000 0.3194 1.0000\n O O11 1.0000 0.3333 0.6667 0.8907 1.0000\n O O12 1.0000 0.6667 0.3333 0.6525 1.0000\n O O13 1.0000 0.3333 0.6667 0.1525 1.0000\n O O14 1.0000 0.8951 0.7752 0.5434 1.0000\n O O15 1.0000 0.1200 0.2248 0.0434 1.0000\n O O16 1.0000 0.6550 0.1331 0.8741 1.0000\n O O17 1.0000 0.5220 0.8669 0.3741 1.0000\n O O18 1.0000 0.8669 0.5220 0.8741 1.0000\n O O19 1.0000 0.3450 0.4780 0.3741 1.0000\n O O20 1.0000 0.4717 0.5832 0.6664 1.0000\n O O21 1.0000 0.8884 0.4168 0.1664 1.0000\n O O22 1.0000 0.8800 0.1049 0.5434 1.0000\n O O23 1.0000 0.7752 0.8951 0.0434 1.0000\n O O24 1.0000 0.0000 0.0000 0.8194 1.0000\n Sn Sn1 1.0000 0.2802 0.0592 0.5472 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 3 and 48 that are 3.6800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3La2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3La2(PO4)3\n_chemical_formula_sum 'Na12 La8 P12 O48'\n_cell_volume 1256.1284\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2425 0.7704 0.9952 1\n Na Na1 1 0.7425 0.7296 0.4952 1\n Na Na2 1 0.7425 0.2704 0.9952 1\n Na Na3 1 0.2425 0.2296 0.4952 1\n Na Na4 1 0.5005 0.0984 0.7347 1\n Na Na5 1 0.5005 0.9016 0.2347 1\n Na Na6 1 0.0005 0.5984 0.7347 1\n Na Na7 1 0.0005 0.4016 0.2347 1\n Na Na8 1 0.8106 0.9341 0.1916 1\n Na Na9 1 0.8106 0.0659 0.6916 1\n Na Na10 1 0.3106 0.4341 0.1916 1\n Na Na11 1 0.3106 0.5659 0.6916 1\n La La12 1 0.1027 0.7670 0.5453 1\n La La13 1 0.8995 0.7503 0.9459 1\n La La14 1 0.8995 0.2497 0.4459 1\n La La15 1 0.1027 0.2330 0.0453 1\n La La16 1 0.6027 0.2670 0.5453 1\n La La17 1 0.3995 0.2503 0.9459 1\n La La18 1 0.3995 0.7497 0.4459 1\n La La19 1 0.6027 0.7330 0.0453 1\n P P20 1 0.9913 0.9336 0.7340 1\n P P21 1 0.9913 0.0664 0.2340 1\n P P22 1 0.4913 0.4336 0.7340 1\n P P23 1 0.4913 0.5664 0.2340 1\n P P24 1 0.3567 0.8993 0.7686 1\n P P25 1 0.6571 0.9131 0.7539 1\n P P26 1 0.6571 0.0869 0.2539 1\n P P27 1 0.3567 0.1007 0.2686 1\n P P28 1 0.8567 0.3993 0.7686 1\n P P29 1 0.1571 0.4131 0.7539 1\n P P30 1 0.1571 0.5869 0.2539 1\n P P31 1 0.8567 0.6007 0.2686 1\n O O32 1 0.1609 0.5762 0.7585 1\n O O33 1 0.8426 0.5593 0.7349 1\n O O34 1 0.8426 0.4407 0.2349 1\n O O35 1 0.1609 0.4238 0.2585 1\n O O36 1 0.6609 0.0762 0.7585 1\n O O37 1 0.3426 0.0593 0.7349 1\n O O38 1 0.3426 0.9407 0.2349 1\n O O39 1 0.6609 0.9238 0.2585 1\n O O40 1 0.4402 0.5256 0.5736 1\n O O41 1 0.5404 0.5283 0.8927 1\n O O42 1 0.5404 0.4717 0.3927 1\n O O43 1 0.4402 0.4744 0.0736 1\n O O44 1 0.9402 0.0256 0.5736 1\n O O45 1 0.0404 0.0283 0.8927 1\n O O46 1 0.0404 0.9717 0.3927 1\n O O47 1 0.9402 0.9744 0.0736 1\n O O48 1 0.2716 0.8303 0.7684 1\n O O49 1 0.7387 0.8575 0.7363 1\n O O50 1 0.7387 0.1425 0.2363 1\n O O51 1 0.2716 0.1697 0.2684 1\n O O52 1 0.7716 0.3303 0.7684 1\n O O53 1 0.2387 0.3575 0.7363 1\n O O54 1 0.2387 0.6425 0.2363 1\n O O55 1 0.7716 0.6697 0.2684 1\n O O56 1 0.3611 0.8300 0.6276 1\n O O57 1 0.6725 0.8636 0.9216 1\n O O58 1 0.6725 0.1364 0.4216 1\n O O59 1 0.3611 0.1700 0.1276 1\n O O60 1 0.8611 0.3300 0.6276 1\n O O61 1 0.1725 0.3636 0.9216 1\n O O62 1 0.1725 0.6364 0.4216 1\n O O63 1 0.8611 0.6700 0.1276 1\n O O64 1 0.4559 0.8692 0.9409 1\n O O65 1 0.5551 0.8611 0.6022 1\n O O66 1 0.5551 0.1389 0.1022 1\n O O67 1 0.4559 0.1308 0.4409 1\n O O68 1 0.9559 0.3692 0.9409 1\n O O69 1 0.0551 0.3611 0.6022 1\n O O70 1 0.0551 0.6389 0.1022 1\n O O71 1 0.9559 0.6308 0.4409 1\n O O72 1 0.0706 0.8334 0.7517 1\n O O73 1 0.9095 0.8429 0.7224 1\n O O74 1 0.9095 0.1571 0.2224 1\n O O75 1 0.0706 0.1666 0.2517 1\n O O76 1 0.5706 0.3334 0.7517 1\n O O77 1 0.4095 0.3429 0.7224 1\n O O78 1 0.4095 0.6571 0.2224 1\n O O79 1 0.5706 0.6666 0.2517 1\n", + "output": "data_image0\n_chemical_formula_structural Na12La8P12O48Ga\n_chemical_formula_sum \"Na12 La8 P12 O48 Ga1\"\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2425 0.7704 0.9952 1.0000\n Na Na2 1.0000 0.7425 0.7296 0.4952 1.0000\n Na Na3 1.0000 0.7425 0.2704 0.9952 1.0000\n Na Na4 1.0000 0.2425 0.2296 0.4952 1.0000\n Na Na5 1.0000 0.5005 0.0984 0.7347 1.0000\n Na Na6 1.0000 0.5005 0.9016 0.2347 1.0000\n Na Na7 1.0000 0.0005 0.5984 0.7347 1.0000\n Na Na8 1.0000 0.0005 0.4016 0.2347 1.0000\n Na Na9 1.0000 0.8106 0.9341 0.1916 1.0000\n Na Na10 1.0000 0.8106 0.0659 0.6916 1.0000\n Na Na11 1.0000 0.3106 0.4341 0.1916 1.0000\n Na Na12 1.0000 0.3106 0.5659 0.6916 1.0000\n La La1 1.0000 0.1027 0.7670 0.5453 1.0000\n La La2 1.0000 0.8995 0.7503 0.9459 1.0000\n La La3 1.0000 0.8995 0.2497 0.4459 1.0000\n La La4 1.0000 0.1027 0.2330 0.0453 1.0000\n La La5 1.0000 0.6027 0.2670 0.5453 1.0000\n La La6 1.0000 0.3995 0.2503 0.9459 1.0000\n La La7 1.0000 0.3995 0.7497 0.4459 1.0000\n La La8 1.0000 0.6027 0.7330 0.0453 1.0000\n P P1 1.0000 0.9913 0.9336 0.7340 1.0000\n P P2 1.0000 0.9913 0.0664 0.2340 1.0000\n P P3 1.0000 0.4913 0.4336 0.7340 1.0000\n P P4 1.0000 0.4913 0.5664 0.2340 1.0000\n P P5 1.0000 0.3567 0.8993 0.7686 1.0000\n P P6 1.0000 0.6571 0.9131 0.7539 1.0000\n P P7 1.0000 0.6571 0.0869 0.2539 1.0000\n P P8 1.0000 0.3567 0.1007 0.2686 1.0000\n P P9 1.0000 0.8567 0.3993 0.7686 1.0000\n P P10 1.0000 0.1571 0.4131 0.7539 1.0000\n P P11 1.0000 0.1571 0.5869 0.2539 1.0000\n P P12 1.0000 0.8567 0.6007 0.2686 1.0000\n O O1 1.0000 0.1609 0.5762 0.7585 1.0000\n O O2 1.0000 0.8426 0.5593 0.7349 1.0000\n O O3 1.0000 0.8426 0.4407 0.2349 1.0000\n O O4 1.0000 0.1609 0.4238 0.2585 1.0000\n O O5 1.0000 0.6609 0.0762 0.7585 1.0000\n O O6 1.0000 0.3426 0.0593 0.7349 1.0000\n O O7 1.0000 0.3426 0.9407 0.2349 1.0000\n O O8 1.0000 0.6609 0.9238 0.2585 1.0000\n O O9 1.0000 0.4402 0.5256 0.5736 1.0000\n O O10 1.0000 0.5404 0.5283 0.8927 1.0000\n O O11 1.0000 0.5404 0.4717 0.3927 1.0000\n O O12 1.0000 0.4402 0.4744 0.0736 1.0000\n O O13 1.0000 0.9402 0.0256 0.5736 1.0000\n O O14 1.0000 0.0404 0.0283 0.8927 1.0000\n O O15 1.0000 0.0404 0.9717 0.3927 1.0000\n O O16 1.0000 0.9402 0.9744 0.0736 1.0000\n O O17 1.0000 0.2716 0.8303 0.7684 1.0000\n O O18 1.0000 0.7387 0.8575 0.7363 1.0000\n O O19 1.0000 0.7387 0.1425 0.2363 1.0000\n O O20 1.0000 0.2716 0.1697 0.2684 1.0000\n O O21 1.0000 0.7716 0.3303 0.7684 1.0000\n O O22 1.0000 0.2387 0.3575 0.7363 1.0000\n O O23 1.0000 0.2387 0.6425 0.2363 1.0000\n O O24 1.0000 0.7716 0.6697 0.2684 1.0000\n O O25 1.0000 0.3611 0.8300 0.6276 1.0000\n O O26 1.0000 0.6725 0.8636 0.9216 1.0000\n O O27 1.0000 0.6725 0.1364 0.4216 1.0000\n O O28 1.0000 0.3611 0.1700 0.1276 1.0000\n O O29 1.0000 0.8611 0.3300 0.6276 1.0000\n O O30 1.0000 0.1725 0.3636 0.9216 1.0000\n O O31 1.0000 0.1725 0.6364 0.4216 1.0000\n O O32 1.0000 0.8611 0.6700 0.1276 1.0000\n O O33 1.0000 0.4559 0.8692 0.9409 1.0000\n O O34 1.0000 0.5551 0.8611 0.6022 1.0000\n O O35 1.0000 0.5551 0.1389 0.1022 1.0000\n O O36 1.0000 0.4559 0.1308 0.4409 1.0000\n O O37 1.0000 0.9559 0.3692 0.9409 1.0000\n O O38 1.0000 0.0551 0.3611 0.6022 1.0000\n O O39 1.0000 0.0551 0.6389 0.1022 1.0000\n O O40 1.0000 0.9559 0.6308 0.4409 1.0000\n O O41 1.0000 0.0706 0.8334 0.7517 1.0000\n O O42 1.0000 0.9095 0.8429 0.7224 1.0000\n O O43 1.0000 0.9095 0.1571 0.2224 1.0000\n O O44 1.0000 0.0706 0.1666 0.2517 1.0000\n O O45 1.0000 0.5706 0.3334 0.7517 1.0000\n O O46 1.0000 0.4095 0.3429 0.7224 1.0000\n O O47 1.0000 0.4095 0.6571 0.2224 1.0000\n O O48 1.0000 0.5706 0.6666 0.2517 1.0000\n Ga Ga1 1.0000 0.2597 0.5841 0.6565 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 56 and 74 that are 8.7000 Å from 56 in the cif file.", + "input": "# generated using pymatgen\ndata_Na6Hf3MgSi2(PO6)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6Hf3MgSi2(PO6)4\n_chemical_formula_sum 'Na12 Hf6 Mg2 Si4 P8 O48'\n_cell_volume 1063.6972\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2501 0.7488 0.9994 1\n Na Na1 1 0.7423 0.7462 0.4774 1\n Na Na2 1 0.7501 0.2488 0.9994 1\n Na Na3 1 0.2423 0.2462 0.4774 1\n Na Na4 1 0.5102 0.0913 0.7695 1\n Na Na5 1 0.4973 0.8859 0.2336 1\n Na Na6 1 0.0102 0.5913 0.7695 1\n Na Na7 1 0.9973 0.3859 0.2336 1\n Na Na8 1 0.7974 0.9260 0.2077 1\n Na Na9 1 0.1853 0.0814 0.8114 1\n Na Na10 1 0.2974 0.4260 0.2077 1\n Na Na11 1 0.6853 0.5814 0.8114 1\n Hf Hf12 1 0.1046 0.7488 0.5583 1\n Hf Hf13 1 0.8945 0.7548 0.9346 1\n Hf Hf14 1 0.8961 0.2529 0.4422 1\n Hf Hf15 1 0.6046 0.2488 0.5583 1\n Hf Hf16 1 0.3945 0.2548 0.9346 1\n Hf Hf17 1 0.3961 0.7529 0.4422 1\n Mg Mg18 1 0.1041 0.2445 0.0606 1\n Mg Mg19 1 0.6041 0.7445 0.0606 1\n Si Si20 1 0.6497 0.8989 0.7515 1\n Si Si21 1 0.3509 0.1010 0.2518 1\n Si Si22 1 0.1497 0.3989 0.7515 1\n Si Si23 1 0.8509 0.6010 0.2518 1\n P P24 1 0.9984 0.9584 0.7469 1\n P P25 1 0.0023 0.0458 0.2557 1\n P P26 1 0.4984 0.4584 0.7469 1\n P P27 1 0.5023 0.5458 0.2557 1\n P P28 1 0.3573 0.8955 0.7654 1\n P P29 1 0.6455 0.1058 0.2405 1\n P P30 1 0.8573 0.3955 0.7654 1\n P P31 1 0.1455 0.6058 0.2405 1\n O O32 1 0.1569 0.5797 0.7379 1\n O O33 1 0.8536 0.5691 0.7571 1\n O O34 1 0.8493 0.4181 0.2573 1\n O O35 1 0.1503 0.4364 0.2469 1\n O O36 1 0.6569 0.0797 0.7379 1\n O O37 1 0.3536 0.0691 0.7571 1\n O O38 1 0.3493 0.9181 0.2573 1\n O O39 1 0.6503 0.9364 0.2469 1\n O O40 1 0.4300 0.5475 0.5715 1\n O O41 1 0.5622 0.5599 0.9077 1\n O O42 1 0.5654 0.4528 0.4268 1\n O O43 1 0.4426 0.4373 0.0927 1\n O O44 1 0.9300 0.0475 0.5715 1\n O O45 1 0.0622 0.0599 0.9077 1\n O O46 1 0.0654 0.9528 0.4268 1\n O O47 1 0.9426 0.9373 0.0927 1\n O O48 1 0.2566 0.8441 0.7432 1\n O O49 1 0.7451 0.8165 0.7564 1\n O O50 1 0.7417 0.1672 0.2527 1\n O O51 1 0.2582 0.1832 0.2443 1\n O O52 1 0.7566 0.3441 0.7432 1\n O O53 1 0.2451 0.3165 0.7564 1\n O O54 1 0.2417 0.6672 0.2527 1\n O O55 1 0.7582 0.6832 0.2443 1\n O O56 1 0.3595 0.8473 0.6020 1\n O O57 1 0.6488 0.8656 0.9242 1\n O O58 1 0.6449 0.1625 0.4010 1\n O O59 1 0.3545 0.1391 0.0756 1\n O O60 1 0.8595 0.3473 0.6020 1\n O O61 1 0.1488 0.3656 0.9242 1\n O O62 1 0.1449 0.6625 0.4010 1\n O O63 1 0.8545 0.6391 0.0756 1\n O O64 1 0.4522 0.8400 0.9387 1\n O O65 1 0.5408 0.8310 0.5723 1\n O O66 1 0.5465 0.1625 0.0658 1\n O O67 1 0.4642 0.1593 0.4263 1\n O O68 1 0.9522 0.3400 0.9387 1\n O O69 1 0.0408 0.3310 0.5723 1\n O O70 1 0.0465 0.6625 0.0658 1\n O O71 1 0.9642 0.6593 0.4263 1\n O O72 1 0.0782 0.8617 0.7360 1\n O O73 1 0.9281 0.8459 0.7585 1\n O O74 1 0.9147 0.1299 0.2563 1\n O O75 1 0.0698 0.1571 0.2421 1\n O O76 1 0.5782 0.3617 0.7360 1\n O O77 1 0.4281 0.3459 0.7585 1\n O O78 1 0.4147 0.6299 0.2563 1\n O O79 1 0.5698 0.6571 0.2421 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Hf6Mg2Si4P8O48Se\n_chemical_formula_sum \"Na12 Hf6 Mg2 Si4 P8 O48 Se1\"\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2501 0.7488 0.9994 1.0000\n Na Na2 1.0000 0.7423 0.7462 0.4774 1.0000\n Na Na3 1.0000 0.7501 0.2488 0.9994 1.0000\n Na Na4 1.0000 0.2423 0.2462 0.4774 1.0000\n Na Na5 1.0000 0.5102 0.0913 0.7695 1.0000\n Na Na6 1.0000 0.4973 0.8859 0.2336 1.0000\n Na Na7 1.0000 0.0102 0.5913 0.7695 1.0000\n Na Na8 1.0000 0.9973 0.3859 0.2336 1.0000\n Na Na9 1.0000 0.7974 0.9260 0.2077 1.0000\n Na Na10 1.0000 0.1853 0.0814 0.8114 1.0000\n Na Na11 1.0000 0.2974 0.4260 0.2077 1.0000\n Na Na12 1.0000 0.6853 0.5814 0.8114 1.0000\n Hf Hf1 1.0000 0.1046 0.7488 0.5583 1.0000\n Hf Hf2 1.0000 0.8945 0.7548 0.9346 1.0000\n Hf Hf3 1.0000 0.8961 0.2529 0.4422 1.0000\n Hf Hf4 1.0000 0.6046 0.2488 0.5583 1.0000\n Hf Hf5 1.0000 0.3945 0.2548 0.9346 1.0000\n Hf Hf6 1.0000 0.3961 0.7529 0.4422 1.0000\n Mg Mg1 1.0000 0.1041 0.2445 0.0606 1.0000\n Mg Mg2 1.0000 0.6041 0.7445 0.0606 1.0000\n Si Si1 1.0000 0.6497 0.8989 0.7515 1.0000\n Si Si2 1.0000 0.3509 0.1010 0.2518 1.0000\n Si Si3 1.0000 0.1497 0.3989 0.7515 1.0000\n Si Si4 1.0000 0.8509 0.6010 0.2518 1.0000\n P P1 1.0000 0.9984 0.9584 0.7469 1.0000\n P P2 1.0000 0.0023 0.0458 0.2557 1.0000\n P P3 1.0000 0.4984 0.4584 0.7469 1.0000\n P P4 1.0000 0.5023 0.5458 0.2557 1.0000\n P P5 1.0000 0.3573 0.8955 0.7654 1.0000\n P P6 1.0000 0.6455 0.1058 0.2405 1.0000\n P P7 1.0000 0.8573 0.3955 0.7654 1.0000\n P P8 1.0000 0.1455 0.6058 0.2405 1.0000\n O O1 1.0000 0.1569 0.5797 0.7379 1.0000\n O O2 1.0000 0.8536 0.5691 0.7571 1.0000\n O O3 1.0000 0.8493 0.4181 0.2573 1.0000\n O O4 1.0000 0.1503 0.4364 0.2469 1.0000\n O O5 1.0000 0.6569 0.0797 0.7379 1.0000\n O O6 1.0000 0.3536 0.0691 0.7571 1.0000\n O O7 1.0000 0.3493 0.9181 0.2573 1.0000\n O O8 1.0000 0.6503 0.9364 0.2469 1.0000\n O O9 1.0000 0.4300 0.5475 0.5715 1.0000\n O O10 1.0000 0.5622 0.5599 0.9077 1.0000\n O O11 1.0000 0.5654 0.4528 0.4268 1.0000\n O O12 1.0000 0.4426 0.4373 0.0927 1.0000\n O O13 1.0000 0.9300 0.0475 0.5715 1.0000\n O O14 1.0000 0.0622 0.0599 0.9077 1.0000\n O O15 1.0000 0.0654 0.9528 0.4268 1.0000\n O O16 1.0000 0.9426 0.9373 0.0927 1.0000\n O O17 1.0000 0.2566 0.8441 0.7432 1.0000\n O O18 1.0000 0.7451 0.8165 0.7564 1.0000\n O O19 1.0000 0.7417 0.1672 0.2527 1.0000\n O O20 1.0000 0.2582 0.1832 0.2443 1.0000\n O O21 1.0000 0.7566 0.3441 0.7432 1.0000\n O O22 1.0000 0.2451 0.3165 0.7564 1.0000\n O O23 1.0000 0.2417 0.6672 0.2527 1.0000\n O O24 1.0000 0.7582 0.6832 0.2443 1.0000\n O O25 1.0000 0.3595 0.8473 0.6020 1.0000\n O O26 1.0000 0.6488 0.8656 0.9242 1.0000\n O O27 1.0000 0.6449 0.1625 0.4010 1.0000\n O O28 1.0000 0.3545 0.1391 0.0756 1.0000\n O O29 1.0000 0.8595 0.3473 0.6020 1.0000\n O O30 1.0000 0.1488 0.3656 0.9242 1.0000\n O O31 1.0000 0.1449 0.6625 0.4010 1.0000\n O O32 1.0000 0.8545 0.6391 0.0756 1.0000\n O O33 1.0000 0.4522 0.8400 0.9387 1.0000\n O O34 1.0000 0.5408 0.8310 0.5723 1.0000\n O O35 1.0000 0.5465 0.1625 0.0658 1.0000\n O O36 1.0000 0.4642 0.1593 0.4263 1.0000\n O O37 1.0000 0.9522 0.3400 0.9387 1.0000\n O O38 1.0000 0.0408 0.3310 0.5723 1.0000\n O O39 1.0000 0.0465 0.6625 0.0658 1.0000\n O O40 1.0000 0.9642 0.6593 0.4263 1.0000\n O O41 1.0000 0.0782 0.8617 0.7360 1.0000\n O O42 1.0000 0.9281 0.8459 0.7585 1.0000\n O O43 1.0000 0.9147 0.1299 0.2563 1.0000\n O O44 1.0000 0.0698 0.1571 0.2421 1.0000\n O O45 1.0000 0.5782 0.3617 0.7360 1.0000\n O O46 1.0000 0.4281 0.3459 0.7585 1.0000\n O O47 1.0000 0.4147 0.6299 0.2563 1.0000\n O O48 1.0000 0.5698 0.6571 0.2421 1.0000\n Se Se1 1.0000 0.7424 0.3525 0.3635 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 11 and 35 that are 0.6700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba(Ag3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Ag3O2)2\n_chemical_formula_sum 'Ba4 Ag24 O16'\n_cell_volume 778.1146\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.8775 0.5000 1\n Ba Ba1 1 0.2500 0.6225 -0.0000 1\n Ba Ba2 1 0.7500 0.1225 0.5000 1\n Ba Ba3 1 0.7500 0.3775 -0.0000 1\n Ag Ag4 1 0.2928 0.2379 0.3742 1\n Ag Ag5 1 0.0760 0.5345 0.2631 1\n Ag Ag6 1 0.4240 0.9655 0.7631 1\n Ag Ag7 1 0.0760 0.9655 0.2369 1\n Ag Ag8 1 0.9240 0.0345 0.7631 1\n Ag Ag9 1 0.9240 0.4655 0.7369 1\n Ag Ag10 1 0.5760 0.0345 0.2369 1\n Ag Ag11 1 0.5760 0.4655 0.2631 1\n Ag Ag12 1 0.3985 0.7500 0.2500 1\n Ag Ag13 1 0.1015 0.7500 0.7500 1\n Ag Ag14 1 0.6015 0.2500 0.7500 1\n Ag Ag15 1 0.8985 0.2500 0.2500 1\n Ag Ag16 1 0.2072 0.2379 0.6258 1\n Ag Ag17 1 0.2072 0.2621 0.8742 1\n Ag Ag18 1 0.7072 0.7621 0.6258 1\n Ag Ag19 1 0.7072 0.7379 0.8742 1\n Ag Ag20 1 0.7928 0.7621 0.3742 1\n Ag Ag21 1 0.7928 0.7379 0.1258 1\n Ag Ag22 1 0.5000 0.5000 0.5000 1\n Ag Ag23 1 0.5000 -0.0000 -0.0000 1\n Ag Ag24 1 -0.0000 0.5000 0.5000 1\n Ag Ag25 1 -0.0000 -0.0000 -0.0000 1\n Ag Ag26 1 0.4240 0.5345 0.7369 1\n Ag Ag27 1 0.2928 0.2621 0.1258 1\n O O28 1 0.5773 0.3359 0.3943 1\n O O29 1 0.5773 0.1641 0.1057 1\n O O30 1 0.9227 0.3359 0.6057 1\n O O31 1 0.9227 0.1641 0.8943 1\n O O32 1 0.0773 0.6641 0.3943 1\n O O33 1 0.0773 0.8359 0.1057 1\n O O34 1 0.0518 0.0914 0.3705 1\n O O35 1 0.0518 0.4086 0.1295 1\n O O36 1 0.4482 0.0914 0.6295 1\n O O37 1 0.4482 0.4086 0.8705 1\n O O38 1 0.9482 0.9086 0.6295 1\n O O39 1 0.9482 0.5914 0.8705 1\n O O40 1 0.5518 0.9086 0.3705 1\n O O41 1 0.5518 0.5914 0.1295 1\n O O42 1 0.4227 0.6641 0.6057 1\n O O43 1 0.4227 0.8359 0.8943 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Ag24O16I\n_chemical_formula_sum \"Ba4 Ag24 O16 I1\"\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.8775 0.5000 1.0000\n Ba Ba2 1.0000 0.2500 0.6225 0.0000 1.0000\n Ba Ba3 1.0000 0.7500 0.1225 0.5000 1.0000\n Ba Ba4 1.0000 0.7500 0.3775 0.0000 1.0000\n Ag Ag1 1.0000 0.2928 0.2379 0.3742 1.0000\n Ag Ag2 1.0000 0.0760 0.5345 0.2631 1.0000\n Ag Ag3 1.0000 0.4240 0.9655 0.7631 1.0000\n Ag Ag4 1.0000 0.0760 0.9655 0.2369 1.0000\n Ag Ag5 1.0000 0.9240 0.0345 0.7631 1.0000\n Ag Ag6 1.0000 0.9240 0.4655 0.7369 1.0000\n Ag Ag7 1.0000 0.5760 0.0345 0.2369 1.0000\n Ag Ag8 1.0000 0.5760 0.4655 0.2631 1.0000\n Ag Ag9 1.0000 0.3985 0.7500 0.2500 1.0000\n Ag Ag10 1.0000 0.1015 0.7500 0.7500 1.0000\n Ag Ag11 1.0000 0.6015 0.2500 0.7500 1.0000\n Ag Ag12 1.0000 0.8985 0.2500 0.2500 1.0000\n Ag Ag13 1.0000 0.2072 0.2379 0.6258 1.0000\n Ag Ag14 1.0000 0.2072 0.2621 0.8742 1.0000\n Ag Ag15 1.0000 0.7072 0.7621 0.6258 1.0000\n Ag Ag16 1.0000 0.7072 0.7379 0.8742 1.0000\n Ag Ag17 1.0000 0.7928 0.7621 0.3742 1.0000\n Ag Ag18 1.0000 0.7928 0.7379 0.1258 1.0000\n Ag Ag19 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag20 1.0000 0.5000 0.0000 0.0000 1.0000\n Ag Ag21 1.0000 0.0000 0.5000 0.5000 1.0000\n Ag Ag22 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag23 1.0000 0.4240 0.5345 0.7369 1.0000\n Ag Ag24 1.0000 0.2928 0.2621 0.1258 1.0000\n O O1 1.0000 0.5773 0.3359 0.3943 1.0000\n O O2 1.0000 0.5773 0.1641 0.1057 1.0000\n O O3 1.0000 0.9227 0.3359 0.6057 1.0000\n O O4 1.0000 0.9227 0.1641 0.8943 1.0000\n O O5 1.0000 0.0773 0.6641 0.3943 1.0000\n O O6 1.0000 0.0773 0.8359 0.1057 1.0000\n O O7 1.0000 0.0518 0.0914 0.3705 1.0000\n O O8 1.0000 0.0518 0.4086 0.1295 1.0000\n O O9 1.0000 0.4482 0.0914 0.6295 1.0000\n O O10 1.0000 0.4482 0.4086 0.8705 1.0000\n O O11 1.0000 0.9482 0.9086 0.6295 1.0000\n O O12 1.0000 0.9482 0.5914 0.8705 1.0000\n O O13 1.0000 0.5518 0.9086 0.3705 1.0000\n O O14 1.0000 0.5518 0.5914 0.1295 1.0000\n O O15 1.0000 0.4227 0.6641 0.6057 1.0000\n O O16 1.0000 0.4227 0.8359 0.8943 1.0000\n I I1 1.0000 0.4861 0.4557 0.2402 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 43 and 27 that are 0.8200 Å from 43 in the cif file.", + "input": "# generated using pymatgen\ndata_BH4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH4N\n_chemical_formula_sum 'B12 H48 N12'\n_cell_volume 630.1036\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8545 0.7500 0.1150 1\n B B1 1 0.8545 0.2500 0.3850 1\n B B2 1 0.1455 0.2500 0.8850 1\n B B3 1 0.1455 0.7500 0.6150 1\n B B4 1 0.8510 0.1319 0.5723 1\n B B5 1 0.8510 0.8681 0.9277 1\n B B6 1 0.1490 0.6319 0.4277 1\n B B7 1 0.1490 0.3681 0.0723 1\n B B8 1 0.1490 0.8681 0.4277 1\n B B9 1 0.1490 0.1319 0.0723 1\n B B10 1 0.8510 0.3681 0.5723 1\n B B11 1 0.8510 0.6319 0.9277 1\n H H12 1 0.1668 0.7500 0.2939 1\n H H13 1 0.1668 0.2500 0.2061 1\n H H14 1 0.8332 0.2500 0.7061 1\n H H15 1 0.8332 0.7500 0.7939 1\n H H16 1 0.4793 0.7500 0.3601 1\n H H17 1 0.4793 0.2500 0.1399 1\n H H18 1 0.5207 0.2500 0.6399 1\n H H19 1 0.5207 0.7500 0.8601 1\n H H20 1 0.7376 0.0467 0.6169 1\n H H21 1 0.7376 0.9533 0.8831 1\n H H22 1 0.2624 0.5467 0.3831 1\n H H23 1 0.2624 0.4533 0.1169 1\n H H24 1 0.2624 0.9533 0.3831 1\n H H25 1 0.2624 0.0467 0.1169 1\n H H26 1 0.7376 0.4533 0.6169 1\n H H27 1 0.7376 0.5467 0.8831 1\n H H28 1 0.1232 0.1274 0.5749 1\n H H29 1 0.8307 0.0633 0.4127 1\n H H30 1 0.1232 0.8726 0.9251 1\n H H31 1 0.8768 0.3726 0.0749 1\n H H32 1 0.8768 0.8726 0.4251 1\n H H33 1 0.8768 0.1274 0.0749 1\n H H34 1 0.1232 0.3726 0.5749 1\n H H35 1 0.1232 0.6274 0.9251 1\n H H36 1 0.1270 0.7500 0.1192 1\n H H37 1 0.1270 0.2500 0.3808 1\n H H38 1 0.8730 0.2500 0.8808 1\n H H39 1 0.8730 0.7500 0.6192 1\n H H40 1 0.7430 0.7500 0.2049 1\n H H41 1 0.7430 0.2500 0.2951 1\n H H42 1 0.2570 0.2500 0.7951 1\n H H43 1 0.2570 0.7500 0.7049 1\n H H44 1 0.5214 0.6289 0.0551 1\n H H45 1 0.5214 0.3711 0.4449 1\n H H46 1 0.4786 0.1289 0.9449 1\n H H47 1 0.4786 0.8711 0.5551 1\n H H48 1 0.4786 0.3711 0.9449 1\n H H49 1 0.4786 0.6289 0.5551 1\n H H50 1 0.5214 0.8711 0.0551 1\n H H51 1 0.5214 0.1289 0.4449 1\n H H52 1 0.8307 0.5633 0.0873 1\n H H53 1 0.8307 0.4367 0.4127 1\n H H54 1 0.1693 0.0633 0.9127 1\n H H55 1 0.1693 0.9367 0.5873 1\n H H56 1 0.1693 0.4367 0.9127 1\n H H57 1 0.1693 0.5633 0.5873 1\n H H58 1 0.8307 0.9367 0.0873 1\n H H59 1 0.8768 0.6274 0.4251 1\n N N60 1 0.7491 0.1375 0.4501 1\n N N61 1 0.7491 0.8625 0.0499 1\n N N62 1 0.2509 0.6375 0.5499 1\n N N63 1 0.2509 0.3625 0.9501 1\n N N64 1 0.2509 0.8625 0.5499 1\n N N65 1 0.2509 0.1375 0.9501 1\n N N66 1 0.7491 0.3625 0.4501 1\n N N67 1 0.7491 0.6375 0.0499 1\n N N68 1 0.7481 0.7500 0.8709 1\n N N69 1 0.7481 0.2500 0.6291 1\n N N70 1 0.2519 0.2500 0.1291 1\n N N71 1 0.2519 0.7500 0.3709 1\n", + "output": "data_image0\n_chemical_formula_structural B12H48N12O\n_chemical_formula_sum \"B12 H48 N12 O1\"\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.8545 0.7500 0.1150 1.0000\n B B2 1.0000 0.8545 0.2500 0.3850 1.0000\n B B3 1.0000 0.1455 0.2500 0.8850 1.0000\n B B4 1.0000 0.1455 0.7500 0.6150 1.0000\n B B5 1.0000 0.8510 0.1319 0.5723 1.0000\n B B6 1.0000 0.8510 0.8681 0.9277 1.0000\n B B7 1.0000 0.1490 0.6319 0.4277 1.0000\n B B8 1.0000 0.1490 0.3681 0.0723 1.0000\n B B9 1.0000 0.1490 0.8681 0.4277 1.0000\n B B10 1.0000 0.1490 0.1319 0.0723 1.0000\n B B11 1.0000 0.8510 0.3681 0.5723 1.0000\n B B12 1.0000 0.8510 0.6319 0.9277 1.0000\n H H1 1.0000 0.1668 0.7500 0.2939 1.0000\n H H2 1.0000 0.1668 0.2500 0.2061 1.0000\n H H3 1.0000 0.8332 0.2500 0.7061 1.0000\n H H4 1.0000 0.8332 0.7500 0.7939 1.0000\n H H5 1.0000 0.4793 0.7500 0.3601 1.0000\n H H6 1.0000 0.4793 0.2500 0.1399 1.0000\n H H7 1.0000 0.5207 0.2500 0.6399 1.0000\n H H8 1.0000 0.5207 0.7500 0.8601 1.0000\n H H9 1.0000 0.7376 0.0467 0.6169 1.0000\n H H10 1.0000 0.7376 0.9533 0.8831 1.0000\n H H11 1.0000 0.2624 0.5467 0.3831 1.0000\n H H12 1.0000 0.2624 0.4533 0.1169 1.0000\n H H13 1.0000 0.2624 0.9533 0.3831 1.0000\n H H14 1.0000 0.2624 0.0467 0.1169 1.0000\n H H15 1.0000 0.7376 0.4533 0.6169 1.0000\n H H16 1.0000 0.7376 0.5467 0.8831 1.0000\n H H17 1.0000 0.1232 0.1274 0.5749 1.0000\n H H18 1.0000 0.8307 0.0633 0.4127 1.0000\n H H19 1.0000 0.1232 0.8726 0.9251 1.0000\n H H20 1.0000 0.8768 0.3726 0.0749 1.0000\n H H21 1.0000 0.8768 0.8726 0.4251 1.0000\n H H22 1.0000 0.8768 0.1274 0.0749 1.0000\n H H23 1.0000 0.1232 0.3726 0.5749 1.0000\n H H24 1.0000 0.1232 0.6274 0.9251 1.0000\n H H25 1.0000 0.1270 0.7500 0.1192 1.0000\n H H26 1.0000 0.1270 0.2500 0.3808 1.0000\n H H27 1.0000 0.8730 0.2500 0.8808 1.0000\n H H28 1.0000 0.8730 0.7500 0.6192 1.0000\n H H29 1.0000 0.7430 0.7500 0.2049 1.0000\n H H30 1.0000 0.7430 0.2500 0.2951 1.0000\n H H31 1.0000 0.2570 0.2500 0.7951 1.0000\n H H32 1.0000 0.2570 0.7500 0.7049 1.0000\n H H33 1.0000 0.5214 0.6289 0.0551 1.0000\n H H34 1.0000 0.5214 0.3711 0.4449 1.0000\n H H35 1.0000 0.4786 0.1289 0.9449 1.0000\n H H36 1.0000 0.4786 0.8711 0.5551 1.0000\n H H37 1.0000 0.4786 0.3711 0.9449 1.0000\n H H38 1.0000 0.4786 0.6289 0.5551 1.0000\n H H39 1.0000 0.5214 0.8711 0.0551 1.0000\n H H40 1.0000 0.5214 0.1289 0.4449 1.0000\n H H41 1.0000 0.8307 0.5633 0.0873 1.0000\n H H42 1.0000 0.8307 0.4367 0.4127 1.0000\n H H43 1.0000 0.1693 0.0633 0.9127 1.0000\n H H44 1.0000 0.1693 0.9367 0.5873 1.0000\n H H45 1.0000 0.1693 0.4367 0.9127 1.0000\n H H46 1.0000 0.1693 0.5633 0.5873 1.0000\n H H47 1.0000 0.8307 0.9367 0.0873 1.0000\n H H48 1.0000 0.8768 0.6274 0.4251 1.0000\n N N1 1.0000 0.7491 0.1375 0.4501 1.0000\n N N2 1.0000 0.7491 0.8625 0.0499 1.0000\n N N3 1.0000 0.2509 0.6375 0.5499 1.0000\n N N4 1.0000 0.2509 0.3625 0.9501 1.0000\n N N5 1.0000 0.2509 0.8625 0.5499 1.0000\n N N6 1.0000 0.2509 0.1375 0.9501 1.0000\n N N7 1.0000 0.7491 0.3625 0.4501 1.0000\n N N8 1.0000 0.7491 0.6375 0.0499 1.0000\n N N9 1.0000 0.7481 0.7500 0.8709 1.0000\n N N10 1.0000 0.7481 0.2500 0.6291 1.0000\n N N11 1.0000 0.2519 0.2500 0.1291 1.0000\n N N12 1.0000 0.2519 0.7500 0.3709 1.0000\n O O1 1.0000 0.3588 0.7069 0.7426 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 6 and 28 that are 2.6100 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Nb3CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3CuO8\n_chemical_formula_sum 'Nb12 Cu4 O32'\n_cell_volume 581.1619\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7404 0.5171 0.8351 1\n Nb Nb1 1 0.2404 0.4829 0.6649 1\n Nb Nb2 1 0.2596 0.4829 0.1649 1\n Nb Nb3 1 0.7596 0.5171 0.3351 1\n Nb Nb4 1 0.2458 0.2514 0.9241 1\n Nb Nb5 1 0.7458 0.7486 0.5759 1\n Nb Nb6 1 0.7542 0.7486 0.0759 1\n Nb Nb7 1 0.2542 0.2514 0.4241 1\n Nb Nb8 1 0.7355 0.0080 0.8327 1\n Nb Nb9 1 0.2354 0.9920 0.6673 1\n Nb Nb10 1 0.2646 0.9920 0.1673 1\n Nb Nb11 1 0.7645 0.0080 0.3327 1\n Cu Cu12 1 0.7418 0.2661 0.5778 1\n Cu Cu13 1 0.2418 0.7339 0.9222 1\n Cu Cu14 1 0.2582 0.7339 0.4222 1\n Cu Cu15 1 0.7582 0.2661 0.0778 1\n O O16 1 0.9196 0.2197 0.8453 1\n O O17 1 0.4196 0.7803 0.6547 1\n O O18 1 0.0804 0.7803 0.1547 1\n O O19 1 0.5804 0.2197 0.3453 1\n O O20 1 0.4251 0.0422 0.9000 1\n O O21 1 0.9251 0.9578 0.6000 1\n O O22 1 0.5749 0.9578 0.1000 1\n O O23 1 0.0749 0.0422 0.4000 1\n O O24 1 0.5722 0.3516 0.9522 1\n O O25 1 0.0722 0.6484 0.5478 1\n O O26 1 0.4278 0.6484 0.0478 1\n O O27 1 0.9278 0.3516 0.4522 1\n O O28 1 0.0670 0.5027 0.9007 1\n O O29 1 0.5670 0.4973 0.5993 1\n O O30 1 0.9330 0.4973 0.0993 1\n O O31 1 0.4330 0.5027 0.4007 1\n O O32 1 0.9305 0.0835 0.2192 1\n O O33 1 0.4305 0.9165 0.2808 1\n O O34 1 0.0695 0.9165 0.7808 1\n O O35 1 0.5695 0.0835 0.7192 1\n O O36 1 0.9022 0.7338 0.3467 1\n O O37 1 0.4022 0.2662 0.1533 1\n O O38 1 0.0978 0.2662 0.6533 1\n O O39 1 0.5978 0.7338 0.8467 1\n O O40 1 0.0850 0.4156 0.2840 1\n O O41 1 0.5850 0.5844 0.2160 1\n O O42 1 0.9150 0.5844 0.7160 1\n O O43 1 0.4150 0.4156 0.7840 1\n O O44 1 0.5996 0.8480 0.4611 1\n O O45 1 0.0996 0.1520 0.0389 1\n O O46 1 0.4004 0.1520 0.5389 1\n O O47 1 0.9004 0.8480 0.9611 1\n", + "output": "data_image0\n_chemical_formula_structural Nb12Cu4O32Zr\n_chemical_formula_sum \"Nb12 Cu4 O32 Zr1\"\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7404 0.5171 0.8351 1.0000\n Nb Nb2 1.0000 0.2404 0.4829 0.6649 1.0000\n Nb Nb3 1.0000 0.2596 0.4829 0.1649 1.0000\n Nb Nb4 1.0000 0.7596 0.5171 0.3351 1.0000\n Nb Nb5 1.0000 0.2458 0.2514 0.9241 1.0000\n Nb Nb6 1.0000 0.7458 0.7486 0.5759 1.0000\n Nb Nb7 1.0000 0.7542 0.7486 0.0759 1.0000\n Nb Nb8 1.0000 0.2542 0.2514 0.4241 1.0000\n Nb Nb9 1.0000 0.7355 0.0080 0.8327 1.0000\n Nb Nb10 1.0000 0.2354 0.9920 0.6673 1.0000\n Nb Nb11 1.0000 0.2646 0.9920 0.1673 1.0000\n Nb Nb12 1.0000 0.7645 0.0080 0.3327 1.0000\n Cu Cu1 1.0000 0.7418 0.2661 0.5778 1.0000\n Cu Cu2 1.0000 0.2418 0.7339 0.9222 1.0000\n Cu Cu3 1.0000 0.2582 0.7339 0.4222 1.0000\n Cu Cu4 1.0000 0.7582 0.2661 0.0778 1.0000\n O O1 1.0000 0.9196 0.2197 0.8453 1.0000\n O O2 1.0000 0.4196 0.7803 0.6547 1.0000\n O O3 1.0000 0.0804 0.7803 0.1547 1.0000\n O O4 1.0000 0.5804 0.2197 0.3453 1.0000\n O O5 1.0000 0.4251 0.0422 0.9000 1.0000\n O O6 1.0000 0.9251 0.9578 0.6000 1.0000\n O O7 1.0000 0.5749 0.9578 0.1000 1.0000\n O O8 1.0000 0.0749 0.0422 0.4000 1.0000\n O O9 1.0000 0.5722 0.3516 0.9522 1.0000\n O O10 1.0000 0.0722 0.6484 0.5478 1.0000\n O O11 1.0000 0.4278 0.6484 0.0478 1.0000\n O O12 1.0000 0.9278 0.3516 0.4522 1.0000\n O O13 1.0000 0.0670 0.5027 0.9007 1.0000\n O O14 1.0000 0.5670 0.4973 0.5993 1.0000\n O O15 1.0000 0.9330 0.4973 0.0993 1.0000\n O O16 1.0000 0.4330 0.5027 0.4007 1.0000\n O O17 1.0000 0.9305 0.0835 0.2192 1.0000\n O O18 1.0000 0.4305 0.9165 0.2808 1.0000\n O O19 1.0000 0.0695 0.9165 0.7808 1.0000\n O O20 1.0000 0.5695 0.0835 0.7192 1.0000\n O O21 1.0000 0.9022 0.7338 0.3467 1.0000\n O O22 1.0000 0.4022 0.2662 0.1533 1.0000\n O O23 1.0000 0.0978 0.2662 0.6533 1.0000\n O O24 1.0000 0.5978 0.7338 0.8467 1.0000\n O O25 1.0000 0.0850 0.4156 0.2840 1.0000\n O O26 1.0000 0.5850 0.5844 0.2160 1.0000\n O O27 1.0000 0.9150 0.5844 0.7160 1.0000\n O O28 1.0000 0.4150 0.4156 0.7840 1.0000\n O O29 1.0000 0.5996 0.8480 0.4611 1.0000\n O O30 1.0000 0.0996 0.1520 0.0389 1.0000\n O O31 1.0000 0.4004 0.1520 0.5389 1.0000\n O O32 1.0000 0.9004 0.8480 0.9611 1.0000\n Zr Zr1 1.0000 0.6153 0.6989 0.2426 1.0000\n" + }, + { + "action_prompt": "Insert He between atoms at indices 10 and 9 that are 1.6700 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_La6CuSb15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La6CuSb15\n_chemical_formula_sum 'La6 Cu1 Sb15'\n_cell_volume 661.5779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3257 0.6756 0.9316 1\n La La1 1 0.6756 0.3257 0.9316 1\n La La2 1 0.2681 0.0045 0.7974 1\n La La3 1 0.7256 0.9968 0.0721 1\n La La4 1 0.9968 0.7256 0.0721 1\n La La5 1 0.0045 0.2681 0.7974 1\n Cu Cu6 1 0.2632 0.2632 0.6753 1\n Sb Sb7 1 0.4025 0.4025 0.0306 1\n Sb Sb8 1 0.5937 0.5937 0.8371 1\n Sb Sb9 1 0.4655 0.2448 0.5761 1\n Sb Sb10 1 0.5436 0.7520 0.2851 1\n Sb Sb11 1 0.7520 0.5436 0.2851 1\n Sb Sb12 1 0.2448 0.4655 0.5761 1\n Sb Sb13 1 0.5106 0.9142 0.7186 1\n Sb Sb14 1 0.4852 0.0808 0.1498 1\n Sb Sb15 1 0.0808 0.4852 0.1498 1\n Sb Sb16 1 0.9142 0.5106 0.7186 1\n Sb Sb17 1 0.1582 0.1582 0.2771 1\n Sb Sb18 1 0.8587 0.8587 0.5750 1\n Sb Sb19 1 0.1996 0.7991 0.4342 1\n Sb Sb20 1 0.7991 0.1996 0.4342 1\n Sb Sb21 1 0.9927 0.9927 0.9426 1\n", + "output": "data_image0\n_chemical_formula_structural La6CuSb15He\n_chemical_formula_sum \"La6 Cu1 Sb15 He1\"\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3257 0.6756 0.9316 1.0000\n La La2 1.0000 0.6756 0.3257 0.9316 1.0000\n La La3 1.0000 0.2681 0.0045 0.7974 1.0000\n La La4 1.0000 0.7256 0.9968 0.0721 1.0000\n La La5 1.0000 0.9968 0.7256 0.0721 1.0000\n La La6 1.0000 0.0045 0.2681 0.7974 1.0000\n Cu Cu1 1.0000 0.2632 0.2632 0.6753 1.0000\n Sb Sb1 1.0000 0.4025 0.4025 0.0306 1.0000\n Sb Sb2 1.0000 0.5937 0.5937 0.8371 1.0000\n Sb Sb3 1.0000 0.4655 0.2448 0.5761 1.0000\n Sb Sb4 1.0000 0.5436 0.7520 0.2851 1.0000\n Sb Sb5 1.0000 0.7520 0.5436 0.2851 1.0000\n Sb Sb6 1.0000 0.2448 0.4655 0.5761 1.0000\n Sb Sb7 1.0000 0.5106 0.9142 0.7186 1.0000\n Sb Sb8 1.0000 0.4852 0.0808 0.1498 1.0000\n Sb Sb9 1.0000 0.0808 0.4852 0.1498 1.0000\n Sb Sb10 1.0000 0.9142 0.5106 0.7186 1.0000\n Sb Sb11 1.0000 0.1582 0.1582 0.2771 1.0000\n Sb Sb12 1.0000 0.8587 0.8587 0.5750 1.0000\n Sb Sb13 1.0000 0.1996 0.7991 0.4342 1.0000\n Sb Sb14 1.0000 0.7991 0.1996 0.4342 1.0000\n Sb Sb15 1.0000 0.9927 0.9927 0.9426 1.0000\n He He1 1.0000 0.5226 0.6158 0.3632 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 28 and 12 that are 2.9500 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_P3Se4I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Se4I\n_chemical_formula_sum 'P12 Se16 I4'\n_cell_volume 1009.1860\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1517 0.8207 0.1274 1\n P P1 1 0.6517 0.1793 0.3726 1\n P P2 1 0.8483 0.1793 0.8726 1\n P P3 1 0.3483 0.8207 0.6274 1\n P P4 1 0.9063 0.6737 0.9908 1\n P P5 1 0.4063 0.3263 0.5092 1\n P P6 1 0.0937 0.3263 0.0092 1\n P P7 1 0.5937 0.6737 0.4908 1\n P P8 1 0.2239 0.7109 0.9544 1\n P P9 1 0.7239 0.2891 0.5456 1\n P P10 1 0.7761 0.2891 0.0456 1\n P P11 1 0.2761 0.7109 0.4544 1\n Se Se12 1 0.2892 0.8908 0.9682 1\n Se Se13 1 0.7892 0.1092 0.5318 1\n Se Se14 1 0.7108 0.1092 0.0318 1\n Se Se15 1 0.2108 0.8908 0.4682 1\n Se Se16 1 0.8504 0.7454 0.1079 1\n Se Se17 1 0.3504 0.2546 0.3921 1\n Se Se18 1 0.1496 0.2546 0.8921 1\n Se Se19 1 0.6496 0.7454 0.6079 1\n Se Se20 1 0.3262 0.5445 0.1064 1\n Se Se21 1 0.8262 0.4555 0.3936 1\n Se Se22 1 0.6738 0.4555 0.8936 1\n Se Se23 1 0.1738 0.5445 0.6064 1\n Se Se24 1 0.3217 0.6391 0.2214 1\n Se Se25 1 0.8217 0.3609 0.2786 1\n Se Se26 1 0.6783 0.3609 0.7786 1\n Se Se27 1 0.1783 0.6391 0.7214 1\n I I28 1 0.7754 0.8499 0.8204 1\n I I29 1 0.2754 0.1501 0.6796 1\n I I30 1 0.2246 0.1501 0.1796 1\n I I31 1 0.7246 0.8499 0.3204 1\n", + "output": "data_image0\n_chemical_formula_structural P12Se16I4Br\n_chemical_formula_sum \"P12 Se16 I4 Br1\"\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.1517 0.8207 0.1274 1.0000\n P P2 1.0000 0.6517 0.1793 0.3726 1.0000\n P P3 1.0000 0.8483 0.1793 0.8726 1.0000\n P P4 1.0000 0.3483 0.8207 0.6274 1.0000\n P P5 1.0000 0.9063 0.6737 0.9908 1.0000\n P P6 1.0000 0.4063 0.3263 0.5092 1.0000\n P P7 1.0000 0.0937 0.3263 0.0092 1.0000\n P P8 1.0000 0.5937 0.6737 0.4908 1.0000\n P P9 1.0000 0.2239 0.7109 0.9544 1.0000\n P P10 1.0000 0.7239 0.2891 0.5456 1.0000\n P P11 1.0000 0.7761 0.2891 0.0456 1.0000\n P P12 1.0000 0.2761 0.7109 0.4544 1.0000\n Se Se1 1.0000 0.2892 0.8908 0.9682 1.0000\n Se Se2 1.0000 0.7892 0.1092 0.5318 1.0000\n Se Se3 1.0000 0.7108 0.1092 0.0318 1.0000\n Se Se4 1.0000 0.2108 0.8908 0.4682 1.0000\n Se Se5 1.0000 0.8504 0.7454 0.1079 1.0000\n Se Se6 1.0000 0.3504 0.2546 0.3921 1.0000\n Se Se7 1.0000 0.1496 0.2546 0.8921 1.0000\n Se Se8 1.0000 0.6496 0.7454 0.6079 1.0000\n Se Se9 1.0000 0.3262 0.5445 0.1064 1.0000\n Se Se10 1.0000 0.8262 0.4555 0.3936 1.0000\n Se Se11 1.0000 0.6738 0.4555 0.8936 1.0000\n Se Se12 1.0000 0.1738 0.5445 0.6064 1.0000\n Se Se13 1.0000 0.3217 0.6391 0.2214 1.0000\n Se Se14 1.0000 0.8217 0.3609 0.2786 1.0000\n Se Se15 1.0000 0.6783 0.3609 0.7786 1.0000\n Se Se16 1.0000 0.1783 0.6391 0.7214 1.0000\n I I1 1.0000 0.7754 0.8499 0.8204 1.0000\n I I2 1.0000 0.2754 0.1501 0.6796 1.0000\n I I3 1.0000 0.2246 0.1501 0.1796 1.0000\n I I4 1.0000 0.7246 0.8499 0.3204 1.0000\n Br Br1 1.0000 0.4230 0.8795 0.9275 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 14 and 24 that are 10.1900 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Tl2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2PSe3\n_chemical_formula_sum 'Tl16 P8 Se24'\n_cell_volume 1408.6541\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8505 0.5248 0.6866 1\n Tl Tl1 1 0.3505 0.4752 0.8134 1\n Tl Tl2 1 0.1495 0.4752 0.3134 1\n Tl Tl3 1 0.6495 0.5248 0.1866 1\n Tl Tl4 1 0.6819 0.8003 0.2538 1\n Tl Tl5 1 0.1819 0.1997 0.2462 1\n Tl Tl6 1 0.3181 0.1997 0.7462 1\n Tl Tl7 1 0.8181 0.8003 0.7538 1\n Tl Tl8 1 0.6085 0.0974 0.5702 1\n Tl Tl9 1 0.1085 0.9026 0.9298 1\n Tl Tl10 1 0.3915 0.9026 0.4298 1\n Tl Tl11 1 0.8915 0.0974 0.0702 1\n Tl Tl12 1 0.5385 0.2947 0.0503 1\n Tl Tl13 1 0.0385 0.7053 0.4497 1\n Tl Tl14 1 0.4615 0.7053 0.9497 1\n Tl Tl15 1 0.9615 0.2947 0.5503 1\n P P16 1 0.4266 0.0045 0.0721 1\n P P17 1 0.9266 0.9955 0.4279 1\n P P18 1 0.5734 0.9955 0.9279 1\n P P19 1 0.0734 0.0045 0.5721 1\n P P20 1 0.5781 0.4336 0.4827 1\n P P21 1 0.0781 0.5664 0.0173 1\n P P22 1 0.4219 0.5664 0.5173 1\n P P23 1 0.9219 0.4336 0.9827 1\n Se Se24 1 0.5661 0.0547 0.1972 1\n Se Se25 1 0.0661 0.9453 0.3028 1\n Se Se26 1 0.4339 0.9453 0.8028 1\n Se Se27 1 0.9339 0.0547 0.6972 1\n Se Se28 1 0.4747 0.3417 0.3708 1\n Se Se29 1 0.9747 0.6583 0.1292 1\n Se Se30 1 0.5253 0.6583 0.6292 1\n Se Se31 1 0.0253 0.3417 0.8708 1\n Se Se32 1 0.8344 0.1587 0.3777 1\n Se Se33 1 0.3344 0.8413 0.1223 1\n Se Se34 1 0.1656 0.8413 0.6223 1\n Se Se35 1 0.6656 0.1587 0.8777 1\n Se Se36 1 0.1221 0.6636 0.8574 1\n Se Se37 1 0.6221 0.3364 0.6426 1\n Se Se38 1 0.8779 0.3364 0.1426 1\n Se Se39 1 0.3779 0.6636 0.3574 1\n Se Se40 1 0.7633 0.8705 0.4891 1\n Se Se41 1 0.2633 0.1295 0.0109 1\n Se Se42 1 0.2367 0.1295 0.5109 1\n Se Se43 1 0.7367 0.8705 0.9891 1\n Se Se44 1 0.7239 0.5191 0.9154 1\n Se Se45 1 0.2239 0.4809 0.5846 1\n Se Se46 1 0.2761 0.4809 0.0846 1\n Se Se47 1 0.7761 0.5191 0.4154 1\n", + "output": "data_image0\n_chemical_formula_structural Tl16P8Se24Mc\n_chemical_formula_sum \"Tl16 P8 Se24 Mc1\"\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8505 0.5248 0.6866 1.0000\n Tl Tl2 1.0000 0.3505 0.4752 0.8134 1.0000\n Tl Tl3 1.0000 0.1495 0.4752 0.3134 1.0000\n Tl Tl4 1.0000 0.6495 0.5248 0.1866 1.0000\n Tl Tl5 1.0000 0.6819 0.8003 0.2538 1.0000\n Tl Tl6 1.0000 0.1819 0.1997 0.2462 1.0000\n Tl Tl7 1.0000 0.3181 0.1997 0.7462 1.0000\n Tl Tl8 1.0000 0.8181 0.8003 0.7538 1.0000\n Tl Tl9 1.0000 0.6085 0.0974 0.5702 1.0000\n Tl Tl10 1.0000 0.1085 0.9026 0.9298 1.0000\n Tl Tl11 1.0000 0.3915 0.9026 0.4298 1.0000\n Tl Tl12 1.0000 0.8915 0.0974 0.0702 1.0000\n Tl Tl13 1.0000 0.5385 0.2947 0.0503 1.0000\n Tl Tl14 1.0000 0.0385 0.7053 0.4497 1.0000\n Tl Tl15 1.0000 0.4615 0.7053 0.9497 1.0000\n Tl Tl16 1.0000 0.9615 0.2947 0.5503 1.0000\n P P1 1.0000 0.4266 0.0045 0.0721 1.0000\n P P2 1.0000 0.9266 0.9955 0.4279 1.0000\n P P3 1.0000 0.5734 0.9955 0.9279 1.0000\n P P4 1.0000 0.0734 0.0045 0.5721 1.0000\n P P5 1.0000 0.5781 0.4336 0.4827 1.0000\n P P6 1.0000 0.0781 0.5664 0.0173 1.0000\n P P7 1.0000 0.4219 0.5664 0.5173 1.0000\n P P8 1.0000 0.9219 0.4336 0.9827 1.0000\n Se Se1 1.0000 0.5661 0.0547 0.1972 1.0000\n Se Se2 1.0000 0.0661 0.9453 0.3028 1.0000\n Se Se3 1.0000 0.4339 0.9453 0.8028 1.0000\n Se Se4 1.0000 0.9339 0.0547 0.6972 1.0000\n Se Se5 1.0000 0.4747 0.3417 0.3708 1.0000\n Se Se6 1.0000 0.9747 0.6583 0.1292 1.0000\n Se Se7 1.0000 0.5253 0.6583 0.6292 1.0000\n Se Se8 1.0000 0.0253 0.3417 0.8708 1.0000\n Se Se9 1.0000 0.8344 0.1587 0.3777 1.0000\n Se Se10 1.0000 0.3344 0.8413 0.1223 1.0000\n Se Se11 1.0000 0.1656 0.8413 0.6223 1.0000\n Se Se12 1.0000 0.6656 0.1587 0.8777 1.0000\n Se Se13 1.0000 0.1221 0.6636 0.8574 1.0000\n Se Se14 1.0000 0.6221 0.3364 0.6426 1.0000\n Se Se15 1.0000 0.8779 0.3364 0.1426 1.0000\n Se Se16 1.0000 0.3779 0.6636 0.3574 1.0000\n Se Se17 1.0000 0.7633 0.8705 0.4891 1.0000\n Se Se18 1.0000 0.2633 0.1295 0.0109 1.0000\n Se Se19 1.0000 0.2367 0.1295 0.5109 1.0000\n Se Se20 1.0000 0.7367 0.8705 0.9891 1.0000\n Se Se21 1.0000 0.7239 0.5191 0.9154 1.0000\n Se Se22 1.0000 0.2239 0.4809 0.5846 1.0000\n Se Se23 1.0000 0.2761 0.4809 0.0846 1.0000\n Se Se24 1.0000 0.7761 0.5191 0.4154 1.0000\n Mc Mc1 1.0000 0.5406 0.2135 0.3809 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 3 and 8 that are 2.5800 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2TbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TbO3\n_chemical_formula_sum 'Na8 Tb4 O12'\n_cell_volume 346.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0859 0.9141 0.2500 1\n Na Na1 1 0.1592 0.3182 0.0002 1\n Na Na2 1 0.3182 0.1592 0.5002 1\n Na Na3 1 0.8408 0.6818 0.9998 1\n Na Na4 1 0.5000 0.0000 0.0000 1\n Na Na5 1 0.0000 0.5000 0.5000 1\n Na Na6 1 0.9141 0.0859 0.7500 1\n Na Na7 1 0.6818 0.8408 0.4998 1\n Tb Tb8 1 0.7525 0.2475 0.2500 1\n Tb Tb9 1 0.2475 0.7525 0.7500 1\n Tb Tb10 1 0.4184 0.5816 0.2500 1\n Tb Tb11 1 0.5816 0.4184 0.7500 1\n O O12 1 0.0464 0.2396 0.3637 1\n O O13 1 0.7604 0.9536 0.1363 1\n O O14 1 0.9536 0.7604 0.6363 1\n O O15 1 0.2396 0.0464 0.8637 1\n O O16 1 0.4102 0.8771 0.3613 1\n O O17 1 0.1229 0.5898 0.1387 1\n O O18 1 0.5898 0.1229 0.6387 1\n O O19 1 0.8771 0.4102 0.8613 1\n O O20 1 0.6844 0.5147 0.3609 1\n O O21 1 0.5147 0.6844 0.8609 1\n O O22 1 0.3156 0.4853 0.6391 1\n O O23 1 0.4853 0.3156 0.1391 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Tb4O12Rf\n_chemical_formula_sum \"Na8 Tb4 O12 Rf1\"\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0859 0.9141 0.2500 1.0000\n Na Na2 1.0000 0.1592 0.3182 0.0002 1.0000\n Na Na3 1.0000 0.3182 0.1592 0.5002 1.0000\n Na Na4 1.0000 0.8408 0.6818 0.9998 1.0000\n Na Na5 1.0000 0.5000 0.0000 0.0000 1.0000\n Na Na6 1.0000 0.0000 0.5000 0.5000 1.0000\n Na Na7 1.0000 0.9141 0.0859 0.7500 1.0000\n Na Na8 1.0000 0.6818 0.8408 0.4998 1.0000\n Tb Tb1 1.0000 0.7525 0.2475 0.2500 1.0000\n Tb Tb2 1.0000 0.2475 0.7525 0.7500 1.0000\n Tb Tb3 1.0000 0.4184 0.5816 0.2500 1.0000\n Tb Tb4 1.0000 0.5816 0.4184 0.7500 1.0000\n O O1 1.0000 0.0464 0.2396 0.3637 1.0000\n O O2 1.0000 0.7604 0.9536 0.1363 1.0000\n O O3 1.0000 0.9536 0.7604 0.6363 1.0000\n O O4 1.0000 0.2396 0.0464 0.8637 1.0000\n O O5 1.0000 0.4102 0.8771 0.3613 1.0000\n O O6 1.0000 0.1229 0.5898 0.1387 1.0000\n O O7 1.0000 0.5898 0.1229 0.6387 1.0000\n O O8 1.0000 0.8771 0.4102 0.8613 1.0000\n O O9 1.0000 0.6844 0.5147 0.3609 1.0000\n O O10 1.0000 0.5147 0.6844 0.8609 1.0000\n O O11 1.0000 0.3156 0.4853 0.6391 1.0000\n O O12 1.0000 0.4853 0.3156 0.1391 1.0000\n Rf Rf1 1.0000 0.8157 0.5585 0.7870 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 10 and 6 that are 1.9200 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P2O7\n_chemical_formula_sum 'Li8 P4 O14'\n_cell_volume 280.9445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2543 0.1448 0.0118 1\n Li Li1 1 0.7457 0.8552 0.9882 1\n Li Li2 1 0.6059 0.5867 0.2459 1\n Li Li3 1 0.3941 0.4133 0.7541 1\n Li Li4 1 0.9739 0.3255 0.2094 1\n Li Li5 1 0.0261 0.6745 0.7906 1\n Li Li6 1 0.9468 0.2451 0.5504 1\n Li Li7 1 0.0532 0.7549 0.4496 1\n P P8 1 0.4278 0.2144 0.3693 1\n P P9 1 0.5722 0.7856 0.6307 1\n P P10 1 0.2158 0.7772 0.1537 1\n P P11 1 0.7842 0.2228 0.8463 1\n O O12 1 0.4840 0.7414 0.1257 1\n O O13 1 0.9913 0.6008 0.2066 1\n O O14 1 0.0087 0.3992 0.7934 1\n O O15 1 0.1179 0.8488 0.0172 1\n O O16 1 0.2634 0.7438 0.6229 1\n O O17 1 0.7366 0.2562 0.3771 1\n O O18 1 0.6820 0.7271 0.4710 1\n O O19 1 0.3180 0.2729 0.5290 1\n O O20 1 0.6611 0.7024 0.7637 1\n O O21 1 0.3389 0.2976 0.2363 1\n O O22 1 0.2656 0.9614 0.3174 1\n O O23 1 0.7344 0.0386 0.6826 1\n O O24 1 0.8821 0.1512 0.9828 1\n O O25 1 0.5160 0.2586 0.8743 1\n", + "output": "data_image0\n_chemical_formula_structural Li8P4O14Tb\n_chemical_formula_sum \"Li8 P4 O14 Tb1\"\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2543 0.1448 0.0118 1.0000\n Li Li2 1.0000 0.7457 0.8552 0.9882 1.0000\n Li Li3 1.0000 0.6059 0.5867 0.2459 1.0000\n Li Li4 1.0000 0.3941 0.4133 0.7541 1.0000\n Li Li5 1.0000 0.9739 0.3255 0.2094 1.0000\n Li Li6 1.0000 0.0261 0.6745 0.7906 1.0000\n Li Li7 1.0000 0.9468 0.2451 0.5504 1.0000\n Li Li8 1.0000 0.0532 0.7549 0.4496 1.0000\n P P1 1.0000 0.4278 0.2144 0.3693 1.0000\n P P2 1.0000 0.5722 0.7856 0.6307 1.0000\n P P3 1.0000 0.2158 0.7772 0.1537 1.0000\n P P4 1.0000 0.7842 0.2228 0.8463 1.0000\n O O1 1.0000 0.4840 0.7414 0.1257 1.0000\n O O2 1.0000 0.9913 0.6008 0.2066 1.0000\n O O3 1.0000 0.0087 0.3992 0.7934 1.0000\n O O4 1.0000 0.1179 0.8488 0.0172 1.0000\n O O5 1.0000 0.2634 0.7438 0.6229 1.0000\n O O6 1.0000 0.7366 0.2562 0.3771 1.0000\n O O7 1.0000 0.6820 0.7271 0.4710 1.0000\n O O8 1.0000 0.3180 0.2729 0.5290 1.0000\n O O9 1.0000 0.6611 0.7024 0.7637 1.0000\n O O10 1.0000 0.3389 0.2976 0.2363 1.0000\n O O11 1.0000 0.2656 0.9614 0.3174 1.0000\n O O12 1.0000 0.7344 0.0386 0.6826 1.0000\n O O13 1.0000 0.8821 0.1512 0.9828 1.0000\n O O14 1.0000 0.5160 0.2586 0.8743 1.0000\n Tb Tb1 1.0000 0.4036 0.6405 0.2556 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 6 and 5 that are 7.9500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm4Cl6O\n_chemical_formula_sum 'Sm8 Cl12 O2'\n_cell_volume 543.8819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8153 0.1847 0.5462 1\n Sm Sm1 1 0.6306 0.8153 0.0462 1\n Sm Sm2 1 0.1847 0.3694 0.0462 1\n Sm Sm3 1 0.8153 0.6306 0.5462 1\n Sm Sm4 1 0.3694 0.1847 0.5462 1\n Sm Sm5 1 0.1847 0.8153 0.0462 1\n Sm Sm6 1 0.6667 0.3333 0.8464 1\n Sm Sm7 1 0.3333 0.6667 0.3464 1\n Cl Cl8 1 0.4825 0.9650 0.7129 1\n Cl Cl9 1 0.5175 0.0350 0.2129 1\n Cl Cl10 1 0.9650 0.4825 0.2129 1\n Cl Cl11 1 0.4825 0.5175 0.7129 1\n Cl Cl12 1 0.8628 0.1372 0.8898 1\n Cl Cl13 1 0.7255 0.8628 0.3898 1\n Cl Cl14 1 0.5175 0.4825 0.2129 1\n Cl Cl15 1 0.0350 0.5175 0.7129 1\n Cl Cl16 1 0.1372 0.8628 0.3898 1\n Cl Cl17 1 0.2745 0.1372 0.8898 1\n Cl Cl18 1 0.8628 0.7255 0.8898 1\n Cl Cl19 1 0.1372 0.2745 0.3898 1\n O O20 1 0.3333 0.6667 0.0634 1\n O O21 1 0.6667 0.3333 0.5634 1\n", + "output": "data_image0\n_chemical_formula_structural Sm8Cl12O2Pm\n_chemical_formula_sum \"Sm8 Cl12 O2 Pm1\"\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8153 0.1847 0.5462 1.0000\n Sm Sm2 1.0000 0.6306 0.8153 0.0462 1.0000\n Sm Sm3 1.0000 0.1847 0.3694 0.0462 1.0000\n Sm Sm4 1.0000 0.8153 0.6306 0.5462 1.0000\n Sm Sm5 1.0000 0.3694 0.1847 0.5462 1.0000\n Sm Sm6 1.0000 0.1847 0.8153 0.0462 1.0000\n Sm Sm7 1.0000 0.6667 0.3333 0.8464 1.0000\n Sm Sm8 1.0000 0.3333 0.6667 0.3464 1.0000\n Cl Cl1 1.0000 0.4825 0.9650 0.7129 1.0000\n Cl Cl2 1.0000 0.5175 0.0350 0.2129 1.0000\n Cl Cl3 1.0000 0.9650 0.4825 0.2129 1.0000\n Cl Cl4 1.0000 0.4825 0.5175 0.7129 1.0000\n Cl Cl5 1.0000 0.8628 0.1372 0.8898 1.0000\n Cl Cl6 1.0000 0.7255 0.8628 0.3898 1.0000\n Cl Cl7 1.0000 0.5175 0.4825 0.2129 1.0000\n Cl Cl8 1.0000 0.0350 0.5175 0.7129 1.0000\n Cl Cl9 1.0000 0.1372 0.8628 0.3898 1.0000\n Cl Cl10 1.0000 0.2745 0.1372 0.8898 1.0000\n Cl Cl11 1.0000 0.8628 0.7255 0.8898 1.0000\n Cl Cl12 1.0000 0.1372 0.2745 0.3898 1.0000\n O O1 1.0000 0.3333 0.6667 0.0634 1.0000\n O O2 1.0000 0.6667 0.3333 0.5634 1.0000\n Pm Pm1 1.0000 0.2772 0.7228 0.1998 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 2 and 4 that are 1.3400 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Y2NCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2NCl3\n_chemical_formula_sum 'Y4 N2 Cl6'\n_cell_volume 275.6590\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1368 0.0189 0.7076 1\n Y Y1 1 0.8632 0.9811 0.2924 1\n Y Y2 1 0.4124 0.2209 0.9543 1\n Y Y3 1 0.5876 0.7791 0.0457 1\n N N4 1 0.5763 0.0040 0.8434 1\n N N5 1 0.4237 0.9960 0.1566 1\n Cl Cl6 1 0.9493 0.3539 0.7476 1\n Cl Cl7 1 0.0507 0.6461 0.2524 1\n Cl Cl8 1 0.3368 0.8136 0.5128 1\n Cl Cl9 1 0.6632 0.1864 0.4872 1\n Cl Cl10 1 0.2263 0.6621 0.8853 1\n Cl Cl11 1 0.7737 0.3379 0.1147 1\n", + "output": "data_image0\n_chemical_formula_structural Y4N2Cl6Cd\n_chemical_formula_sum \"Y4 N2 Cl6 Cd1\"\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.1368 0.0189 0.7076 1.0000\n Y Y2 1.0000 0.8632 0.9811 0.2924 1.0000\n Y Y3 1.0000 0.4124 0.2209 0.9543 1.0000\n Y Y4 1.0000 0.5876 0.7791 0.0457 1.0000\n N N1 1.0000 0.5763 0.0040 0.8434 1.0000\n N N2 1.0000 0.4237 0.9960 0.1566 1.0000\n Cl Cl1 1.0000 0.9493 0.3539 0.7476 1.0000\n Cl Cl2 1.0000 0.0507 0.6461 0.2524 1.0000\n Cl Cl3 1.0000 0.3368 0.8136 0.5128 1.0000\n Cl Cl4 1.0000 0.6632 0.1864 0.4872 1.0000\n Cl Cl5 1.0000 0.2263 0.6621 0.8853 1.0000\n Cl Cl6 1.0000 0.7737 0.3379 0.1147 1.0000\n Cd Cd1 1.0000 0.5104 0.0912 0.8880 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 14 and 0 that are 2.2300 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO2\n_chemical_formula_sum 'Na12 Co4 O8'\n_cell_volume 417.6094\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.1413 0.1413 1\n Na Na1 1 0.5000 0.8587 0.8587 1\n Na Na2 1 0.0000 0.3587 0.6413 1\n Na Na3 1 0.0000 0.6413 0.3587 1\n Na Na4 1 0.0000 0.0261 0.6583 1\n Na Na5 1 0.0000 0.9739 0.3417 1\n Na Na6 1 0.5000 0.8416 0.5261 1\n Na Na7 1 0.5000 0.1584 0.4739 1\n Na Na8 1 0.0000 0.6583 0.0261 1\n Na Na9 1 0.5000 0.4739 0.1584 1\n Na Na10 1 0.0000 0.3417 0.9739 1\n Na Na11 1 0.5000 0.5261 0.8416 1\n Co Co12 1 0.0000 0.3230 0.3231 1\n Co Co13 1 0.5000 0.8230 0.1769 1\n Co Co14 1 0.5000 0.1769 0.8230 1\n Co Co15 1 0.0000 0.6770 0.6770 1\n O O16 1 0.5000 0.0401 0.6952 1\n O O17 1 0.0000 0.8048 0.5401 1\n O O18 1 0.5000 0.6952 0.0401 1\n O O19 1 0.0000 0.4599 0.1952 1\n O O20 1 0.5000 0.3049 0.9600 1\n O O21 1 0.0000 0.5401 0.8048 1\n O O22 1 0.5000 0.9600 0.3049 1\n O O23 1 0.0000 0.1952 0.4599 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Co4O8At\n_chemical_formula_sum \"Na12 Co4 O8 At1\"\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.1413 0.1413 1.0000\n Na Na2 1.0000 0.5000 0.8587 0.8587 1.0000\n Na Na3 1.0000 0.0000 0.3587 0.6413 1.0000\n Na Na4 1.0000 0.0000 0.6413 0.3587 1.0000\n Na Na5 1.0000 0.0000 0.0261 0.6583 1.0000\n Na Na6 1.0000 0.0000 0.9739 0.3417 1.0000\n Na Na7 1.0000 0.5000 0.8416 0.5261 1.0000\n Na Na8 1.0000 0.5000 0.1584 0.4739 1.0000\n Na Na9 1.0000 0.0000 0.6583 0.0261 1.0000\n Na Na10 1.0000 0.5000 0.4739 0.1584 1.0000\n Na Na11 1.0000 0.0000 0.3417 0.9739 1.0000\n Na Na12 1.0000 0.5000 0.5261 0.8416 1.0000\n Co Co1 1.0000 0.0000 0.3230 0.3231 1.0000\n Co Co2 1.0000 0.5000 0.8230 0.1769 1.0000\n Co Co3 1.0000 0.5000 0.1769 0.8230 1.0000\n Co Co4 1.0000 0.0000 0.6770 0.6770 1.0000\n O O1 1.0000 0.5000 0.0401 0.6952 1.0000\n O O2 1.0000 0.0000 0.8048 0.5401 1.0000\n O O3 1.0000 0.5000 0.6952 0.0401 1.0000\n O O4 1.0000 0.0000 0.4599 0.1952 1.0000\n O O5 1.0000 0.5000 0.3049 0.9600 1.0000\n O O6 1.0000 0.0000 0.5401 0.8048 1.0000\n O O7 1.0000 0.5000 0.9600 0.3049 1.0000\n O O8 1.0000 0.0000 0.1952 0.4599 1.0000\n At At1 1.0000 0.5000 0.1646 0.5869 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 0 and 10 that are 8.7600 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_UBr4(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBr4(NO2)2\n_chemical_formula_sum 'U1 Br4 N2 O4'\n_cell_volume 282.3678\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 -0.0000 -0.0000 1\n Br Br1 1 0.7508 0.6387 0.6109 1\n Br Br2 1 0.2492 0.3613 0.3891 1\n Br Br3 1 0.6019 0.4399 0.1285 1\n Br Br4 1 0.3981 0.5601 0.8715 1\n N N5 1 0.1022 0.9787 0.5954 1\n N N6 1 0.8978 0.0213 0.4046 1\n O O7 1 0.9359 0.3382 0.0834 1\n O O8 1 0.0641 0.6618 0.9166 1\n O O9 1 0.3547 0.4503 0.1223 1\n O O10 1 0.6453 0.5497 0.8777 1\n", + "output": "data_image0\n_chemical_formula_structural UBr4N2O4Fe\n_chemical_formula_sum \"U1 Br4 N2 O4 Fe1\"\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7508 0.6387 0.6109 1.0000\n Br Br2 1.0000 0.2492 0.3613 0.3891 1.0000\n Br Br3 1.0000 0.6019 0.4399 0.1285 1.0000\n Br Br4 1.0000 0.3981 0.5601 0.8715 1.0000\n N N1 1.0000 0.1022 0.9787 0.5954 1.0000\n N N2 1.0000 0.8978 0.0213 0.4046 1.0000\n O O1 1.0000 0.9359 0.3382 0.0834 1.0000\n O O2 1.0000 0.0641 0.6618 0.9166 1.0000\n O O3 1.0000 0.3547 0.4503 0.1223 1.0000\n O O4 1.0000 0.6453 0.5497 0.8777 1.0000\n Fe Fe1 1.0000 0.4594 0.3914 0.6248 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 33 and 32 that are 7.3200 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3(SnP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(SnP2)2\n_chemical_formula_sum 'Ba12 Sn8 P16'\n_cell_volume 1134.6230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9333 0.2965 0.3119 1\n Ba Ba1 1 0.5667 0.7035 0.8119 1\n Ba Ba2 1 0.0667 0.7035 0.6881 1\n Ba Ba3 1 0.4333 0.2965 0.1881 1\n Ba Ba4 1 0.5442 0.2319 0.9371 1\n Ba Ba5 1 0.9558 0.7681 0.4371 1\n Ba Ba6 1 0.4558 0.7681 0.0629 1\n Ba Ba7 1 0.0442 0.2319 0.5629 1\n Ba Ba8 1 0.5502 0.1827 0.6948 1\n Ba Ba9 1 0.9498 0.8173 0.1948 1\n Ba Ba10 1 0.4498 0.8173 0.3052 1\n Ba Ba11 1 0.0502 0.1827 0.8052 1\n Sn Sn12 1 0.4150 0.3531 0.3794 1\n Sn Sn13 1 0.0850 0.6469 0.8794 1\n Sn Sn14 1 0.5850 0.6469 0.6206 1\n Sn Sn15 1 0.9150 0.3531 0.1206 1\n Sn Sn16 1 0.9460 0.7729 0.9939 1\n Sn Sn17 1 0.4460 0.7729 0.5061 1\n Sn Sn18 1 0.0540 0.2271 0.0061 1\n Sn Sn19 1 0.5540 0.2271 0.4939 1\n P P20 1 0.6841 0.5564 0.3104 1\n P P21 1 0.8159 0.4436 0.8104 1\n P P22 1 0.3159 0.4436 0.6896 1\n P P23 1 0.1841 0.5564 0.1896 1\n P P24 1 0.7227 0.5293 0.0711 1\n P P25 1 0.7773 0.4707 0.5711 1\n P P26 1 0.2773 0.4707 0.9289 1\n P P27 1 0.2227 0.5293 0.4289 1\n P P28 1 0.7021 0.0703 0.1803 1\n P P29 1 0.7979 0.9297 0.6803 1\n P P30 1 0.2979 0.9297 0.8197 1\n P P31 1 0.2021 0.0703 0.3197 1\n P P32 1 0.7909 0.9745 0.9437 1\n P P33 1 0.2909 0.9745 0.5563 1\n P P34 1 0.2091 0.0255 0.0563 1\n P P35 1 0.7091 0.0255 0.4437 1\n", + "output": "data_image0\n_chemical_formula_structural Ba12Sn8P16Zr\n_chemical_formula_sum \"Ba12 Sn8 P16 Zr1\"\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9333 0.2965 0.3119 1.0000\n Ba Ba2 1.0000 0.5667 0.7035 0.8119 1.0000\n Ba Ba3 1.0000 0.0667 0.7035 0.6881 1.0000\n Ba Ba4 1.0000 0.4333 0.2965 0.1881 1.0000\n Ba Ba5 1.0000 0.5442 0.2319 0.9371 1.0000\n Ba Ba6 1.0000 0.9558 0.7681 0.4371 1.0000\n Ba Ba7 1.0000 0.4558 0.7681 0.0629 1.0000\n Ba Ba8 1.0000 0.0442 0.2319 0.5629 1.0000\n Ba Ba9 1.0000 0.5502 0.1827 0.6948 1.0000\n Ba Ba10 1.0000 0.9498 0.8173 0.1948 1.0000\n Ba Ba11 1.0000 0.4498 0.8173 0.3052 1.0000\n Ba Ba12 1.0000 0.0502 0.1827 0.8052 1.0000\n Sn Sn1 1.0000 0.4150 0.3531 0.3794 1.0000\n Sn Sn2 1.0000 0.0850 0.6469 0.8794 1.0000\n Sn Sn3 1.0000 0.5850 0.6469 0.6206 1.0000\n Sn Sn4 1.0000 0.9150 0.3531 0.1206 1.0000\n Sn Sn5 1.0000 0.9460 0.7729 0.9939 1.0000\n Sn Sn6 1.0000 0.4460 0.7729 0.5061 1.0000\n Sn Sn7 1.0000 0.0540 0.2271 0.0061 1.0000\n Sn Sn8 1.0000 0.5540 0.2271 0.4939 1.0000\n P P1 1.0000 0.6841 0.5564 0.3104 1.0000\n P P2 1.0000 0.8159 0.4436 0.8104 1.0000\n P P3 1.0000 0.3159 0.4436 0.6896 1.0000\n P P4 1.0000 0.1841 0.5564 0.1896 1.0000\n P P5 1.0000 0.7227 0.5293 0.0711 1.0000\n P P6 1.0000 0.7773 0.4707 0.5711 1.0000\n P P7 1.0000 0.2773 0.4707 0.9289 1.0000\n P P8 1.0000 0.2227 0.5293 0.4289 1.0000\n P P9 1.0000 0.7021 0.0703 0.1803 1.0000\n P P10 1.0000 0.7979 0.9297 0.6803 1.0000\n P P11 1.0000 0.2979 0.9297 0.8197 1.0000\n P P12 1.0000 0.2021 0.0703 0.3197 1.0000\n P P13 1.0000 0.7909 0.9745 0.9437 1.0000\n P P14 1.0000 0.2909 0.9745 0.5563 1.0000\n P P15 1.0000 0.2091 0.0255 0.0563 1.0000\n P P16 1.0000 0.7091 0.0255 0.4437 1.0000\n Zr Zr1 1.0000 0.7199 0.9745 0.8887 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 10 and 11 that are 5.8200 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_KTe2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe2F9\n_chemical_formula_sum 'K2 Te4 F18'\n_cell_volume 376.9478\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6169 0.7612 0.5425 1\n K K1 1 0.3831 0.2388 0.4575 1\n Te Te2 1 0.6443 0.9099 0.1769 1\n Te Te3 1 0.3557 0.0901 0.8231 1\n Te Te4 1 0.8786 0.4625 0.1920 1\n Te Te5 1 0.1214 0.5375 0.8080 1\n F F6 1 0.3023 0.7640 0.0393 1\n F F7 1 0.6977 0.2360 0.9607 1\n F F8 1 0.5648 0.9246 0.8465 1\n F F9 1 0.4352 0.0754 0.1535 1\n F F10 1 0.7733 0.5485 0.9150 1\n F F11 1 0.2267 0.4515 0.0850 1\n F F12 1 0.1393 0.6004 0.3571 1\n F F13 1 0.8607 0.3996 0.6429 1\n F F14 1 0.0122 0.2955 0.2368 1\n F F15 1 0.9878 0.7045 0.7632 1\n F F16 1 0.6263 0.0889 0.6848 1\n F F17 1 0.3737 0.9111 0.3152 1\n F F18 1 0.3535 0.5406 0.6430 1\n F F19 1 0.6465 0.4594 0.3570 1\n F F20 1 0.1443 0.9364 0.6360 1\n F F21 1 0.8557 0.0636 0.3640 1\n F F22 1 0.2563 0.2608 0.7455 1\n F F23 1 0.7437 0.7392 0.2545 1\n", + "output": "data_image0\n_chemical_formula_structural K2Te4F18Fl\n_chemical_formula_sum \"K2 Te4 F18 Fl1\"\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6169 0.7612 0.5425 1.0000\n K K2 1.0000 0.3831 0.2388 0.4575 1.0000\n Te Te1 1.0000 0.6443 0.9099 0.1769 1.0000\n Te Te2 1.0000 0.3557 0.0901 0.8231 1.0000\n Te Te3 1.0000 0.8786 0.4625 0.1920 1.0000\n Te Te4 1.0000 0.1214 0.5375 0.8080 1.0000\n F F1 1.0000 0.3023 0.7640 0.0393 1.0000\n F F2 1.0000 0.6977 0.2360 0.9607 1.0000\n F F3 1.0000 0.5648 0.9246 0.8465 1.0000\n F F4 1.0000 0.4352 0.0754 0.1535 1.0000\n F F5 1.0000 0.7733 0.5485 0.9150 1.0000\n F F6 1.0000 0.2267 0.4515 0.0850 1.0000\n F F7 1.0000 0.1393 0.6004 0.3571 1.0000\n F F8 1.0000 0.8607 0.3996 0.6429 1.0000\n F F9 1.0000 0.0122 0.2955 0.2368 1.0000\n F F10 1.0000 0.9878 0.7045 0.7632 1.0000\n F F11 1.0000 0.6263 0.0889 0.6848 1.0000\n F F12 1.0000 0.3737 0.9111 0.3152 1.0000\n F F13 1.0000 0.3535 0.5406 0.6430 1.0000\n F F14 1.0000 0.6465 0.4594 0.3570 1.0000\n F F15 1.0000 0.1443 0.9364 0.6360 1.0000\n F F16 1.0000 0.8557 0.0636 0.3640 1.0000\n F F17 1.0000 0.2563 0.2608 0.7455 1.0000\n F F18 1.0000 0.7437 0.7392 0.2545 1.0000\n Fl Fl1 1.0000 0.3580 0.4748 0.2844 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 38 and 19 that are 2.5800 Å from 38 in the cif file.", + "input": "# generated using pymatgen\ndata_Ta3Br7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3Br7\n_chemical_formula_sum 'Ta12 Br28'\n_cell_volume 1164.9147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.3801 0.3801 0.9193 1\n Ta Ta1 1 0.1199 0.1199 0.4193 1\n Ta Ta2 1 0.8801 0.8801 0.5807 1\n Ta Ta3 1 0.6199 0.6199 0.0807 1\n Ta Ta4 1 0.3425 0.5522 0.1081 1\n Ta Ta5 1 0.1575 0.9478 0.6081 1\n Ta Ta6 1 0.0522 0.8425 0.3919 1\n Ta Ta7 1 0.4478 0.6575 0.8919 1\n Ta Ta8 1 0.6575 0.4478 0.8919 1\n Ta Ta9 1 0.8425 0.0522 0.3919 1\n Ta Ta10 1 0.9478 0.1575 0.6081 1\n Ta Ta11 1 0.5522 0.3425 0.1081 1\n Br Br12 1 0.1181 0.6181 0.2500 1\n Br Br13 1 0.3819 0.8819 0.7500 1\n Br Br14 1 0.8819 0.3819 0.7500 1\n Br Br15 1 0.6181 0.1181 0.2500 1\n Br Br16 1 0.1496 0.3991 0.0205 1\n Br Br17 1 0.3504 0.1009 0.5205 1\n Br Br18 1 0.8991 0.6496 0.4795 1\n Br Br19 1 0.6009 0.8504 0.9795 1\n Br Br20 1 0.8504 0.6009 0.9795 1\n Br Br21 1 0.6496 0.8991 0.4795 1\n Br Br22 1 0.1009 0.3504 0.5205 1\n Br Br23 1 0.3991 0.1496 0.0205 1\n Br Br24 1 0.3712 0.3712 0.2673 1\n Br Br25 1 0.1288 0.1288 0.7673 1\n Br Br26 1 0.8712 0.8712 0.2327 1\n Br Br27 1 0.6288 0.6288 0.7327 1\n Br Br28 1 0.7558 0.2442 0.0000 1\n Br Br29 1 0.7442 0.2558 0.5000 1\n Br Br30 1 0.2442 0.7558 0.0000 1\n Br Br31 1 0.2558 0.7442 0.5000 1\n Br Br32 1 0.7224 0.4739 0.2389 1\n Br Br33 1 0.7776 0.0261 0.7389 1\n Br Br34 1 0.9739 0.2224 0.2611 1\n Br Br35 1 0.5261 0.2776 0.7611 1\n Br Br36 1 0.2776 0.5261 0.7611 1\n Br Br37 1 0.2224 0.9739 0.2611 1\n Br Br38 1 0.0261 0.7776 0.7389 1\n Br Br39 1 0.4739 0.7224 0.2389 1\n", + "output": "data_image0\n_chemical_formula_structural Ta12Br28Xe\n_chemical_formula_sum \"Ta12 Br28 Xe1\"\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.3801 0.3801 0.9193 1.0000\n Ta Ta2 1.0000 0.1199 0.1199 0.4193 1.0000\n Ta Ta3 1.0000 0.8801 0.8801 0.5807 1.0000\n Ta Ta4 1.0000 0.6199 0.6199 0.0807 1.0000\n Ta Ta5 1.0000 0.3425 0.5522 0.1081 1.0000\n Ta Ta6 1.0000 0.1575 0.9478 0.6081 1.0000\n Ta Ta7 1.0000 0.0522 0.8425 0.3919 1.0000\n Ta Ta8 1.0000 0.4478 0.6575 0.8919 1.0000\n Ta Ta9 1.0000 0.6575 0.4478 0.8919 1.0000\n Ta Ta10 1.0000 0.8425 0.0522 0.3919 1.0000\n Ta Ta11 1.0000 0.9478 0.1575 0.6081 1.0000\n Ta Ta12 1.0000 0.5522 0.3425 0.1081 1.0000\n Br Br1 1.0000 0.1181 0.6181 0.2500 1.0000\n Br Br2 1.0000 0.3819 0.8819 0.7500 1.0000\n Br Br3 1.0000 0.8819 0.3819 0.7500 1.0000\n Br Br4 1.0000 0.6181 0.1181 0.2500 1.0000\n Br Br5 1.0000 0.1496 0.3991 0.0205 1.0000\n Br Br6 1.0000 0.3504 0.1009 0.5205 1.0000\n Br Br7 1.0000 0.8991 0.6496 0.4795 1.0000\n Br Br8 1.0000 0.6009 0.8504 0.9795 1.0000\n Br Br9 1.0000 0.8504 0.6009 0.9795 1.0000\n Br Br10 1.0000 0.6496 0.8991 0.4795 1.0000\n Br Br11 1.0000 0.1009 0.3504 0.5205 1.0000\n Br Br12 1.0000 0.3991 0.1496 0.0205 1.0000\n Br Br13 1.0000 0.3712 0.3712 0.2673 1.0000\n Br Br14 1.0000 0.1288 0.1288 0.7673 1.0000\n Br Br15 1.0000 0.8712 0.8712 0.2327 1.0000\n Br Br16 1.0000 0.6288 0.6288 0.7327 1.0000\n Br Br17 1.0000 0.7558 0.2442 0.0000 1.0000\n Br Br18 1.0000 0.7442 0.2558 0.5000 1.0000\n Br Br19 1.0000 0.2442 0.7558 0.0000 1.0000\n Br Br20 1.0000 0.2558 0.7442 0.5000 1.0000\n Br Br21 1.0000 0.7224 0.4739 0.2389 1.0000\n Br Br22 1.0000 0.7776 0.0261 0.7389 1.0000\n Br Br23 1.0000 0.9739 0.2224 0.2611 1.0000\n Br Br24 1.0000 0.5261 0.2776 0.7611 1.0000\n Br Br25 1.0000 0.2776 0.5261 0.7611 1.0000\n Br Br26 1.0000 0.2224 0.9739 0.2611 1.0000\n Br Br27 1.0000 0.0261 0.7776 0.7389 1.0000\n Br Br28 1.0000 0.4739 0.7224 0.2389 1.0000\n Xe Xe1 1.0000 0.2573 0.8069 0.8357 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 2 and 9 that are 3.2600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Cd3PCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd3PCl3\n_chemical_formula_sum 'Cd6 P2 Cl6'\n_cell_volume 367.4837\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.6667 0.3333 0.4887 1\n Cd Cd1 1 0.3333 0.6667 0.5113 1\n Cd Cd2 1 0.5000 0.5000 -0.0000 1\n Cd Cd3 1 0.0000 0.5000 -0.0000 1\n Cd Cd4 1 0.5000 -0.0000 -0.0000 1\n Cd Cd5 1 0.0000 -0.0000 0.5000 1\n P P6 1 0.6667 0.3333 0.1455 1\n P P7 1 0.3333 0.6667 0.8545 1\n Cl Cl8 1 0.3406 0.1702 0.6943 1\n Cl Cl9 1 0.8296 0.6594 0.6943 1\n Cl Cl10 1 0.6594 0.8298 0.3057 1\n Cl Cl11 1 0.1704 0.3406 0.3057 1\n Cl Cl12 1 0.1702 0.8296 0.3057 1\n Cl Cl13 1 0.8298 0.1704 0.6943 1\n", + "output": "data_image0\n_chemical_formula_structural Cd6P2Cl6In\n_chemical_formula_sum \"Cd6 P2 Cl6 In1\"\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.6667 0.3333 0.4887 1.0000\n Cd Cd2 1.0000 0.3333 0.6667 0.5113 1.0000\n Cd Cd3 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd4 1.0000 0.0000 0.5000 0.0000 1.0000\n Cd Cd5 1.0000 0.5000 0.0000 0.0000 1.0000\n Cd Cd6 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.6667 0.3333 0.1455 1.0000\n P P2 1.0000 0.3333 0.6667 0.8545 1.0000\n Cl Cl1 1.0000 0.3406 0.1702 0.6943 1.0000\n Cl Cl2 1.0000 0.8296 0.6594 0.6943 1.0000\n Cl Cl3 1.0000 0.6594 0.8298 0.3057 1.0000\n Cl Cl4 1.0000 0.1704 0.3406 0.3057 1.0000\n Cl Cl5 1.0000 0.1702 0.8296 0.3057 1.0000\n Cl Cl6 1.0000 0.8298 0.1704 0.6943 1.0000\n In In1 1.0000 0.6974 0.5955 0.4157 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 9 and 20 that are 3.0000 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_CaSi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSi2O5\n_chemical_formula_sum 'Ca4 Si8 O20'\n_cell_volume 342.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6102 0.0288 0.2137 1\n Ca Ca1 1 0.3898 0.9712 0.7863 1\n Ca Ca2 1 0.8162 0.4581 0.3210 1\n Ca Ca3 1 0.1838 0.5419 0.6790 1\n Si Si4 1 0.6607 0.6837 0.5794 1\n Si Si5 1 0.3393 0.3163 0.4206 1\n Si Si6 1 0.1259 0.1986 0.0702 1\n Si Si7 1 0.8741 0.8014 0.9298 1\n Si Si8 1 0.8020 0.2471 0.7794 1\n Si Si9 1 0.1980 0.7529 0.2206 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.5000 0.5000 0.0000 1\n O O12 1 0.7520 0.6011 0.9864 1\n O O13 1 0.2480 0.3989 0.0136 1\n O O14 1 0.4761 0.6524 0.7583 1\n O O15 1 0.5239 0.3476 0.2417 1\n O O16 1 0.6208 0.3047 0.9346 1\n O O17 1 0.3792 0.6953 0.0654 1\n O O18 1 0.2488 0.1003 0.4602 1\n O O19 1 0.7512 0.8997 0.5398 1\n O O20 1 0.0216 0.2266 0.8775 1\n O O21 1 0.9784 0.7734 0.1225 1\n O O22 1 0.8845 0.1900 0.5815 1\n O O23 1 0.1155 0.8100 0.4185 1\n O O24 1 0.2813 0.0038 0.0976 1\n O O25 1 0.7187 0.9962 0.9024 1\n O O26 1 0.1726 0.5018 0.3655 1\n O O27 1 0.8274 0.4982 0.6345 1\n O O28 1 0.0502 0.8424 0.7443 1\n O O29 1 0.9498 0.1576 0.2557 1\n O O30 1 0.4262 0.3006 0.6124 1\n O O31 1 0.5738 0.6994 0.3876 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Si8O20Nb\n_chemical_formula_sum \"Ca4 Si8 O20 Nb1\"\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6102 0.0288 0.2137 1.0000\n Ca Ca2 1.0000 0.3898 0.9712 0.7863 1.0000\n Ca Ca3 1.0000 0.8162 0.4581 0.3210 1.0000\n Ca Ca4 1.0000 0.1838 0.5419 0.6790 1.0000\n Si Si1 1.0000 0.6607 0.6837 0.5794 1.0000\n Si Si2 1.0000 0.3393 0.3163 0.4206 1.0000\n Si Si3 1.0000 0.1259 0.1986 0.0702 1.0000\n Si Si4 1.0000 0.8741 0.8014 0.9298 1.0000\n Si Si5 1.0000 0.8020 0.2471 0.7794 1.0000\n Si Si6 1.0000 0.1980 0.7529 0.2206 1.0000\n Si Si7 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7520 0.6011 0.9864 1.0000\n O O2 1.0000 0.2480 0.3989 0.0136 1.0000\n O O3 1.0000 0.4761 0.6524 0.7583 1.0000\n O O4 1.0000 0.5239 0.3476 0.2417 1.0000\n O O5 1.0000 0.6208 0.3047 0.9346 1.0000\n O O6 1.0000 0.3792 0.6953 0.0654 1.0000\n O O7 1.0000 0.2488 0.1003 0.4602 1.0000\n O O8 1.0000 0.7512 0.8997 0.5398 1.0000\n O O9 1.0000 0.0216 0.2266 0.8775 1.0000\n O O10 1.0000 0.9784 0.7734 0.1225 1.0000\n O O11 1.0000 0.8845 0.1900 0.5815 1.0000\n O O12 1.0000 0.1155 0.8100 0.4185 1.0000\n O O13 1.0000 0.2813 0.0038 0.0976 1.0000\n O O14 1.0000 0.7187 0.9962 0.9024 1.0000\n O O15 1.0000 0.1726 0.5018 0.3655 1.0000\n O O16 1.0000 0.8274 0.4982 0.6345 1.0000\n O O17 1.0000 0.0502 0.8424 0.7443 1.0000\n O O18 1.0000 0.9498 0.1576 0.2557 1.0000\n O O19 1.0000 0.4262 0.3006 0.6124 1.0000\n O O20 1.0000 0.5738 0.6994 0.3876 1.0000\n Nb Nb1 1.0000 0.0960 0.4485 0.6005 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 5 and 2 that are 5.7800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3(Mn2Te3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(Mn2Te3)2\n_chemical_formula_sum 'Na3 Mn4 Te6'\n_cell_volume 410.8128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3483 0.6517 0.0000 1\n Na Na1 1 0.6517 0.3483 0.0000 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Mn Mn3 1 0.3341 0.0135 0.6241 1\n Mn Mn4 1 0.9865 0.6659 0.3759 1\n Mn Mn5 1 0.6659 0.9865 0.3759 1\n Mn Mn6 1 0.0135 0.3341 0.6241 1\n Te Te7 1 0.3221 0.3221 0.7413 1\n Te Te8 1 0.6779 0.6779 0.2587 1\n Te Te9 1 0.3351 0.9842 0.2625 1\n Te Te10 1 0.0158 0.6649 0.7375 1\n Te Te11 1 0.6649 0.0158 0.7375 1\n Te Te12 1 0.9842 0.3351 0.2625 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Mn4Te6Zn\n_chemical_formula_sum \"Na3 Mn4 Te6 Zn1\"\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3483 0.6517 0.0000 1.0000\n Na Na2 1.0000 0.6517 0.3483 0.0000 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.3341 0.0135 0.6241 1.0000\n Mn Mn2 1.0000 0.9865 0.6659 0.3759 1.0000\n Mn Mn3 1.0000 0.6659 0.9865 0.3759 1.0000\n Mn Mn4 1.0000 0.0135 0.3341 0.6241 1.0000\n Te Te1 1.0000 0.3221 0.3221 0.7413 1.0000\n Te Te2 1.0000 0.6779 0.6779 0.2587 1.0000\n Te Te3 1.0000 0.3351 0.9842 0.2625 1.0000\n Te Te4 1.0000 0.0158 0.6649 0.7375 1.0000\n Te Te5 1.0000 0.6649 0.0158 0.7375 1.0000\n Te Te6 1.0000 0.9842 0.3351 0.2625 1.0000\n Zn Zn1 1.0000 0.1521 0.2253 0.0859 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 29 and 9 that are 1.7100 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr11Bi10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr11Bi10\n_chemical_formula_sum 'Sr22 Bi20'\n_cell_volume 1548.0617\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8341 0.8341 -0.0000 1\n Sr Sr1 1 0.1660 0.8340 0.0000 1\n Sr Sr2 1 0.8340 0.1660 0.0000 1\n Sr Sr3 1 0.1659 0.1659 0.0000 1\n Sr Sr4 1 0.6035 0.9428 0.2072 1\n Sr Sr5 1 0.7357 0.3963 0.7928 1\n Sr Sr6 1 0.0572 0.3965 0.7928 1\n Sr Sr7 1 0.3965 0.0572 0.7928 1\n Sr Sr8 1 0.3963 0.7357 0.7928 1\n Sr Sr9 1 0.2643 0.6037 0.2072 1\n Sr Sr10 1 0.9428 0.6035 0.2072 1\n Sr Sr11 1 0.6037 0.2643 0.2072 1\n Sr Sr12 1 0.6612 0.6612 0.3225 1\n Sr Sr13 1 0.3388 0.3388 0.6775 1\n Sr Sr14 1 0.9391 0.1899 0.3797 1\n Sr Sr15 1 0.8102 0.5594 0.6203 1\n Sr Sr16 1 0.8101 0.0609 0.6203 1\n Sr Sr17 1 0.5594 0.8102 0.6203 1\n Sr Sr18 1 0.0609 0.8101 0.6203 1\n Sr Sr19 1 0.1899 0.9391 0.3797 1\n Sr Sr20 1 0.4406 0.1898 0.3797 1\n Sr Sr21 1 0.1898 0.4406 0.3797 1\n Bi Bi22 1 0.3764 0.3764 0.0007 1\n Bi Bi23 1 0.6234 0.3766 0.0000 1\n Bi Bi24 1 0.3766 0.6234 0.0000 1\n Bi Bi25 1 0.6236 0.6236 -0.0007 1\n Bi Bi26 1 0.6512 -0.0000 0.0000 1\n Bi Bi27 1 -0.0000 0.6512 0.0000 1\n Bi Bi28 1 0.0000 0.3488 -0.0000 1\n Bi Bi29 1 0.3488 0.0000 -0.0000 1\n Bi Bi30 1 0.1186 0.1186 0.6503 1\n Bi Bi31 1 0.4683 0.4683 0.3493 1\n Bi Bi32 1 0.8814 0.8814 0.3497 1\n Bi Bi33 1 0.4685 0.8816 0.3500 1\n Bi Bi34 1 0.8816 0.4685 0.3500 1\n Bi Bi35 1 0.5315 0.1184 0.6500 1\n Bi Bi36 1 0.1184 0.5315 0.6500 1\n Bi Bi37 1 0.5317 0.5317 0.6507 1\n Bi Bi38 1 0.8738 0.8738 0.7476 1\n Bi Bi39 1 0.1262 0.1262 0.2524 1\n Bi Bi40 1 0.2500 0.7500 0.5000 1\n Bi Bi41 1 0.7500 0.2500 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr22Bi20Co\n_chemical_formula_sum \"Sr22 Bi20 Co1\"\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8341 0.8341 1.0000 1.0000\n Sr Sr2 1.0000 0.1660 0.8340 0.0000 1.0000\n Sr Sr3 1.0000 0.8340 0.1660 2e-08 1.0000\n Sr Sr4 1.0000 0.1659 0.1659 0.0000 1.0000\n Sr Sr5 1.0000 0.6035 0.9428 0.2072 1.0000\n Sr Sr6 1.0000 0.7357 0.3963 0.7928 1.0000\n Sr Sr7 1.0000 0.0572 0.3965 0.7928 1.0000\n Sr Sr8 1.0000 0.3965 0.0572 0.7928 1.0000\n Sr Sr9 1.0000 0.3963 0.7357 0.7928 1.0000\n Sr Sr10 1.0000 0.2643 0.6037 0.2072 1.0000\n Sr Sr11 1.0000 0.9428 0.6035 0.2072 1.0000\n Sr Sr12 1.0000 0.6037 0.2643 0.2072 1.0000\n Sr Sr13 1.0000 0.6612 0.6612 0.3225 1.0000\n Sr Sr14 1.0000 0.3388 0.3388 0.6775 1.0000\n Sr Sr15 1.0000 0.9391 0.1899 0.3797 1.0000\n Sr Sr16 1.0000 0.8102 0.5594 0.6203 1.0000\n Sr Sr17 1.0000 0.8101 0.0609 0.6203 1.0000\n Sr Sr18 1.0000 0.5594 0.8102 0.6203 1.0000\n Sr Sr19 1.0000 0.0609 0.8101 0.6203 1.0000\n Sr Sr20 1.0000 0.1899 0.9391 0.3797 1.0000\n Sr Sr21 1.0000 0.4406 0.1898 0.3797 1.0000\n Sr Sr22 1.0000 0.1898 0.4406 0.3797 1.0000\n Bi Bi1 1.0000 0.3764 0.3764 0.0007 1.0000\n Bi Bi2 1.0000 0.6234 0.3766 0.0000 1.0000\n Bi Bi3 1.0000 0.3766 0.6234 0.0000 1.0000\n Bi Bi4 1.0000 0.6236 0.6236 0.9993 1.0000\n Bi Bi5 1.0000 0.6512 1.0000 0.0000 1.0000\n Bi Bi6 1.0000 1.0000 0.6512 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.3488 1.0000 1.0000\n Bi Bi8 1.0000 0.3488 0.0000 1.0000 1.0000\n Bi Bi9 1.0000 0.1186 0.1186 0.6503 1.0000\n Bi Bi10 1.0000 0.4683 0.4683 0.3493 1.0000\n Bi Bi11 1.0000 0.8814 0.8814 0.3497 1.0000\n Bi Bi12 1.0000 0.4685 0.8816 0.3500 1.0000\n Bi Bi13 1.0000 0.8816 0.4685 0.3500 1.0000\n Bi Bi14 1.0000 0.5315 0.1184 0.6500 1.0000\n Bi Bi15 1.0000 0.1184 0.5315 0.6500 1.0000\n Bi Bi16 1.0000 0.5317 0.5317 0.6507 1.0000\n Bi Bi17 1.0000 0.8738 0.8738 0.7476 1.0000\n Bi Bi18 1.0000 0.1262 0.1262 0.2524 1.0000\n Bi Bi19 1.0000 0.2500 0.7500 0.5000 1.0000\n Bi Bi20 1.0000 0.7500 0.2500 0.5000 1.0000\n Co Co1 1.0000 0.3394 0.0668 0.9122 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 14 and 8 that are 3.7200 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_RbHfF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfF5\n_chemical_formula_sum 'Rb4 Hf4 F20'\n_cell_volume 411.2321\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7958 0.2042 0.5000 1\n Rb Rb1 1 0.7042 0.2958 -0.0000 1\n Rb Rb2 1 0.2042 0.7958 0.5000 1\n Rb Rb3 1 0.2958 0.7042 -0.0000 1\n Hf Hf4 1 0.6623 0.6623 0.6617 1\n Hf Hf5 1 0.8377 0.8377 0.1617 1\n Hf Hf6 1 0.3377 0.3377 0.3383 1\n Hf Hf7 1 0.1623 0.1623 0.8383 1\n F F8 1 0.0877 0.9123 -0.0000 1\n F F9 1 0.4123 0.5877 0.5000 1\n F F10 1 0.9123 0.0877 -0.0000 1\n F F11 1 0.5877 0.4123 0.5000 1\n F F12 1 0.2902 0.2902 0.0642 1\n F F13 1 0.2098 0.2098 0.5642 1\n F F14 1 0.7098 0.7098 0.9358 1\n F F15 1 0.7902 0.7902 0.4358 1\n F F16 1 0.5701 0.8585 0.7108 1\n F F17 1 0.9299 0.6415 0.2108 1\n F F18 1 0.4299 0.1415 0.2892 1\n F F19 1 0.0701 0.3585 0.7892 1\n F F20 1 0.8585 0.5701 0.7108 1\n F F21 1 0.6415 0.9299 0.2108 1\n F F22 1 0.1415 0.4299 0.2892 1\n F F23 1 0.3585 0.0701 0.7892 1\n F F24 1 0.4371 0.4371 0.7905 1\n F F25 1 0.0629 0.0629 0.2905 1\n F F26 1 0.5629 0.5629 0.2095 1\n F F27 1 0.9371 0.9371 0.7095 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Hf4F20Zn\n_chemical_formula_sum \"Rb4 Hf4 F20 Zn1\"\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7958 0.2042 0.5000 1.0000\n Rb Rb2 1.0000 0.7042 0.2958 0.0000 1.0000\n Rb Rb3 1.0000 0.2042 0.7958 0.5000 1.0000\n Rb Rb4 1.0000 0.2958 0.7042 0.0000 1.0000\n Hf Hf1 1.0000 0.6623 0.6623 0.6617 1.0000\n Hf Hf2 1.0000 0.8377 0.8377 0.1617 1.0000\n Hf Hf3 1.0000 0.3377 0.3377 0.3383 1.0000\n Hf Hf4 1.0000 0.1623 0.1623 0.8383 1.0000\n F F1 1.0000 0.0877 0.9123 0.0000 1.0000\n F F2 1.0000 0.4123 0.5877 0.5000 1.0000\n F F3 1.0000 0.9123 0.0877 0.0000 1.0000\n F F4 1.0000 0.5877 0.4123 0.5000 1.0000\n F F5 1.0000 0.2902 0.2902 0.0642 1.0000\n F F6 1.0000 0.2098 0.2098 0.5642 1.0000\n F F7 1.0000 0.7098 0.7098 0.9358 1.0000\n F F8 1.0000 0.7902 0.7902 0.4358 1.0000\n F F9 1.0000 0.5701 0.8585 0.7108 1.0000\n F F10 1.0000 0.9299 0.6415 0.2108 1.0000\n F F11 1.0000 0.4299 0.1415 0.2892 1.0000\n F F12 1.0000 0.0701 0.3585 0.7892 1.0000\n F F13 1.0000 0.8585 0.5701 0.7108 1.0000\n F F14 1.0000 0.6415 0.9299 0.2108 1.0000\n F F15 1.0000 0.1415 0.4299 0.2892 1.0000\n F F16 1.0000 0.3585 0.0701 0.7892 1.0000\n F F17 1.0000 0.4371 0.4371 0.7905 1.0000\n F F18 1.0000 0.0629 0.0629 0.2905 1.0000\n F F19 1.0000 0.5629 0.5629 0.2095 1.0000\n F F20 1.0000 0.9371 0.9371 0.7095 1.0000\n Zn Zn1 1.0000 0.4619 0.7905 0.5629 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 5 and 19 that are 5.8000 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr9Pt11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr9Pt11\n_chemical_formula_sum 'Zr9 Pt11'\n_cell_volume 377.7845\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4179 0.2468 0.6647 1\n Zr Zr1 1 0.7532 0.4179 0.1711 1\n Zr Zr2 1 0.2468 0.5821 0.8289 1\n Zr Zr3 1 0.5821 0.7532 0.3353 1\n Zr Zr4 1 0.0954 0.3073 0.4027 1\n Zr Zr5 1 0.6927 0.0954 0.7881 1\n Zr Zr6 1 0.3073 0.9046 0.2119 1\n Zr Zr7 1 0.9046 0.6927 0.5973 1\n Zr Zr8 1 0.0000 0.0000 0.0000 1\n Pt Pt9 1 0.9049 0.5630 0.8870 1\n Pt Pt10 1 0.5630 0.6760 0.6582 1\n Pt Pt11 1 0.6760 0.0178 0.1130 1\n Pt Pt12 1 0.0178 0.9049 0.3418 1\n Pt Pt13 1 0.4370 0.3240 0.3418 1\n Pt Pt14 1 0.0951 0.4370 0.1130 1\n Pt Pt15 1 0.3240 0.9822 0.8870 1\n Pt Pt16 1 0.9822 0.0951 0.6582 1\n Pt Pt17 1 0.7500 0.2500 0.5000 1\n Pt Pt18 1 0.2500 0.7500 0.5000 1\n Pt Pt19 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Zr9Pt11Ar\n_chemical_formula_sum \"Zr9 Pt11 Ar1\"\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.4179 0.2468 0.6647 1.0000\n Zr Zr2 1.0000 0.7532 0.4179 0.1711 1.0000\n Zr Zr3 1.0000 0.2468 0.5821 0.8289 1.0000\n Zr Zr4 1.0000 0.5821 0.7532 0.3353 1.0000\n Zr Zr5 1.0000 0.0954 0.3073 0.4027 1.0000\n Zr Zr6 1.0000 0.6927 0.0954 0.7881 1.0000\n Zr Zr7 1.0000 0.3073 0.9046 0.2119 1.0000\n Zr Zr8 1.0000 0.9046 0.6927 0.5973 1.0000\n Zr Zr9 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt1 1.0000 0.9049 0.5630 0.8870 1.0000\n Pt Pt2 1.0000 0.5630 0.6760 0.6582 1.0000\n Pt Pt3 1.0000 0.6760 0.0178 0.1130 1.0000\n Pt Pt4 1.0000 0.0178 0.9049 0.3418 1.0000\n Pt Pt5 1.0000 0.4370 0.3240 0.3418 1.0000\n Pt Pt6 1.0000 0.0951 0.4370 0.1130 1.0000\n Pt Pt7 1.0000 0.3240 0.9822 0.8870 1.0000\n Pt Pt8 1.0000 0.9822 0.0951 0.6582 1.0000\n Pt Pt9 1.0000 0.7500 0.2500 0.5000 1.0000\n Pt Pt10 1.0000 0.2500 0.7500 0.5000 1.0000\n Pt Pt11 1.0000 0.5000 0.5000 0.0000 1.0000\n Ar Ar1 1.0000 0.5546 0.3853 0.2234 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 9 and 6 that are 4.6800 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Ag3PSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3PSe4\n_chemical_formula_sum 'Ag6 P2 Se8'\n_cell_volume 396.8991\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0227 0.8001 0.2724 1\n Ag Ag1 1 0.5227 0.1999 0.2276 1\n Ag Ag2 1 0.5227 0.1999 0.7724 1\n Ag Ag3 1 0.0227 0.8001 0.7276 1\n Ag Ag4 1 0.9655 0.3553 0.0000 1\n Ag Ag5 1 0.4655 0.6447 0.5000 1\n P P6 1 0.9969 0.3101 0.5000 1\n P P7 1 0.4969 0.6899 0.0000 1\n Se Se8 1 0.8969 0.1558 0.7263 1\n Se Se9 1 0.3969 0.8442 0.7737 1\n Se Se10 1 0.3628 0.4084 0.0000 1\n Se Se11 1 0.8628 0.5916 0.5000 1\n Se Se12 1 0.3969 0.8442 0.2263 1\n Se Se13 1 0.8969 0.1558 0.2737 1\n Se Se14 1 0.3218 0.3048 0.5000 1\n Se Se15 1 0.8218 0.6952 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ag6P2Se8Kr\n_chemical_formula_sum \"Ag6 P2 Se8 Kr1\"\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0227 0.8001 0.2724 1.0000\n Ag Ag2 1.0000 0.5227 0.1999 0.2276 1.0000\n Ag Ag3 1.0000 0.5227 0.1999 0.7724 1.0000\n Ag Ag4 1.0000 0.0227 0.8001 0.7276 1.0000\n Ag Ag5 1.0000 0.9655 0.3553 0.0000 1.0000\n Ag Ag6 1.0000 0.4655 0.6447 0.5000 1.0000\n P P1 1.0000 0.9969 0.3101 0.5000 1.0000\n P P2 1.0000 0.4969 0.6899 0.0000 1.0000\n Se Se1 1.0000 0.8969 0.1558 0.7263 1.0000\n Se Se2 1.0000 0.3969 0.8442 0.7737 1.0000\n Se Se3 1.0000 0.3628 0.4084 0.0000 1.0000\n Se Se4 1.0000 0.8628 0.5916 0.5000 1.0000\n Se Se5 1.0000 0.3969 0.8442 0.2263 1.0000\n Se Se6 1.0000 0.8969 0.1558 0.2737 1.0000\n Se Se7 1.0000 0.3218 0.3048 0.5000 1.0000\n Se Se8 1.0000 0.8218 0.6952 0.0000 1.0000\n Kr Kr1 1.0000 0.8620 0.4301 0.5615 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 41 and 38 that are 3.8700 Å from 41 in the cif file.", + "input": "# generated using pymatgen\ndata_Ga(SbCl)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga(SbCl)4\n_chemical_formula_sum 'Ga8 Sb32 Cl32'\n_cell_volume 2507.5392\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5365 0.3779 0.8192 1\n Ga Ga1 1 0.4635 0.8779 0.1808 1\n Ga Ga2 1 0.9635 0.3779 0.3192 1\n Ga Ga3 1 0.0365 0.8779 0.6808 1\n Ga Ga4 1 0.5125 0.0654 0.5022 1\n Ga Ga5 1 0.4875 0.5654 0.4978 1\n Ga Ga6 1 0.9875 0.0654 0.0022 1\n Ga Ga7 1 0.0125 0.5654 0.9978 1\n Sb Sb8 1 0.8896 0.1781 0.6770 1\n Sb Sb9 1 0.1104 0.6781 0.3230 1\n Sb Sb10 1 0.6104 0.1781 0.1770 1\n Sb Sb11 1 0.3896 0.6781 0.8230 1\n Sb Sb12 1 0.0614 0.2396 0.5509 1\n Sb Sb13 1 0.9386 0.7396 0.4491 1\n Sb Sb14 1 0.4386 0.2396 0.0509 1\n Sb Sb15 1 0.5614 0.7396 0.9491 1\n Sb Sb16 1 0.9677 0.3188 0.7913 1\n Sb Sb17 1 0.0323 0.8188 0.2087 1\n Sb Sb18 1 0.5323 0.3188 0.2913 1\n Sb Sb19 1 0.4677 0.8188 0.7087 1\n Sb Sb20 1 0.0507 0.4561 0.5651 1\n Sb Sb21 1 0.9493 0.9561 0.4349 1\n Sb Sb22 1 0.4493 0.4561 0.0651 1\n Sb Sb23 1 0.5507 0.9561 0.9349 1\n Sb Sb24 1 0.1790 0.2257 0.6967 1\n Sb Sb25 1 0.8210 0.7257 0.3033 1\n Sb Sb26 1 0.3210 0.2257 0.1967 1\n Sb Sb27 1 0.6790 0.7257 0.8033 1\n Sb Sb28 1 0.8743 0.4794 0.6958 1\n Sb Sb29 1 0.1257 0.9794 0.3042 1\n Sb Sb30 1 0.6257 0.4794 0.1958 1\n Sb Sb31 1 0.3743 0.9794 0.8042 1\n Sb Sb32 1 0.7981 0.3384 0.5822 1\n Sb Sb33 1 0.2019 0.8384 0.4178 1\n Sb Sb34 1 0.7019 0.3384 0.0822 1\n Sb Sb35 1 0.2981 0.8384 0.9178 1\n Sb Sb36 1 0.1683 0.4410 0.7110 1\n Sb Sb37 1 0.8317 0.9410 0.2890 1\n Sb Sb38 1 0.3317 0.4410 0.2110 1\n Sb Sb39 1 0.6683 0.9410 0.7890 1\n Cl Cl40 1 0.5383 0.9044 0.4971 1\n Cl Cl41 1 0.4617 0.4044 0.5029 1\n Cl Cl42 1 0.9617 0.9044 0.9971 1\n Cl Cl43 1 0.0383 0.4044 0.0029 1\n Cl Cl44 1 0.3463 0.3766 0.8777 1\n Cl Cl45 1 0.6537 0.8766 0.1223 1\n Cl Cl46 1 0.1537 0.3766 0.3777 1\n Cl Cl47 1 0.8463 0.8766 0.6223 1\n Cl Cl48 1 0.6015 0.2249 0.8014 1\n Cl Cl49 1 0.3985 0.7249 0.1986 1\n Cl Cl50 1 0.8985 0.2249 0.3014 1\n Cl Cl51 1 0.1015 0.7249 0.6986 1\n Cl Cl52 1 0.3253 0.1077 0.4477 1\n Cl Cl53 1 0.6747 0.6077 0.5523 1\n Cl Cl54 1 0.1747 0.1077 0.9477 1\n Cl Cl55 1 0.8253 0.6077 0.0523 1\n Cl Cl56 1 0.5110 0.1173 0.6167 1\n Cl Cl57 1 0.4890 0.6173 0.3833 1\n Cl Cl58 1 0.9890 0.1173 0.1167 1\n Cl Cl59 1 0.0110 0.6173 0.8833 1\n Cl Cl60 1 0.6793 0.1384 0.4454 1\n Cl Cl61 1 0.3207 0.6384 0.5546 1\n Cl Cl62 1 0.8207 0.1384 0.9454 1\n Cl Cl63 1 0.1793 0.6384 0.0546 1\n Cl Cl64 1 0.5111 0.4517 0.7123 1\n Cl Cl65 1 0.4889 0.9517 0.2877 1\n Cl Cl66 1 0.9889 0.4517 0.2123 1\n Cl Cl67 1 0.0111 0.9517 0.7877 1\n Cl Cl68 1 0.6835 0.4616 0.8828 1\n Cl Cl69 1 0.3165 0.9616 0.1172 1\n Cl Cl70 1 0.8165 0.4616 0.3828 1\n Cl Cl71 1 0.1835 0.9616 0.6172 1\n", + "output": "data_image0\n_chemical_formula_structural Ga8Sb32Cl32Hf\n_chemical_formula_sum \"Ga8 Sb32 Cl32 Hf1\"\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.5365 0.3779 0.8192 1.0000\n Ga Ga2 1.0000 0.4635 0.8779 0.1808 1.0000\n Ga Ga3 1.0000 0.9635 0.3779 0.3192 1.0000\n Ga Ga4 1.0000 0.0365 0.8779 0.6808 1.0000\n Ga Ga5 1.0000 0.5125 0.0654 0.5022 1.0000\n Ga Ga6 1.0000 0.4875 0.5654 0.4978 1.0000\n Ga Ga7 1.0000 0.9875 0.0654 0.0022 1.0000\n Ga Ga8 1.0000 0.0125 0.5654 0.9978 1.0000\n Sb Sb1 1.0000 0.8896 0.1781 0.6770 1.0000\n Sb Sb2 1.0000 0.1104 0.6781 0.3230 1.0000\n Sb Sb3 1.0000 0.6104 0.1781 0.1770 1.0000\n Sb Sb4 1.0000 0.3896 0.6781 0.8230 1.0000\n Sb Sb5 1.0000 0.0614 0.2396 0.5509 1.0000\n Sb Sb6 1.0000 0.9386 0.7396 0.4491 1.0000\n Sb Sb7 1.0000 0.4386 0.2396 0.0509 1.0000\n Sb Sb8 1.0000 0.5614 0.7396 0.9491 1.0000\n Sb Sb9 1.0000 0.9677 0.3188 0.7913 1.0000\n Sb Sb10 1.0000 0.0323 0.8188 0.2087 1.0000\n Sb Sb11 1.0000 0.5323 0.3188 0.2913 1.0000\n Sb Sb12 1.0000 0.4677 0.8188 0.7087 1.0000\n Sb Sb13 1.0000 0.0507 0.4561 0.5651 1.0000\n Sb Sb14 1.0000 0.9493 0.9561 0.4349 1.0000\n Sb Sb15 1.0000 0.4493 0.4561 0.0651 1.0000\n Sb Sb16 1.0000 0.5507 0.9561 0.9349 1.0000\n Sb Sb17 1.0000 0.1790 0.2257 0.6967 1.0000\n Sb Sb18 1.0000 0.8210 0.7257 0.3033 1.0000\n Sb Sb19 1.0000 0.3210 0.2257 0.1967 1.0000\n Sb Sb20 1.0000 0.6790 0.7257 0.8033 1.0000\n Sb Sb21 1.0000 0.8743 0.4794 0.6958 1.0000\n Sb Sb22 1.0000 0.1257 0.9794 0.3042 1.0000\n Sb Sb23 1.0000 0.6257 0.4794 0.1958 1.0000\n Sb Sb24 1.0000 0.3743 0.9794 0.8042 1.0000\n Sb Sb25 1.0000 0.7981 0.3384 0.5822 1.0000\n Sb Sb26 1.0000 0.2019 0.8384 0.4178 1.0000\n Sb Sb27 1.0000 0.7019 0.3384 0.0822 1.0000\n Sb Sb28 1.0000 0.2981 0.8384 0.9178 1.0000\n Sb Sb29 1.0000 0.1683 0.4410 0.7110 1.0000\n Sb Sb30 1.0000 0.8317 0.9410 0.2890 1.0000\n Sb Sb31 1.0000 0.3317 0.4410 0.2110 1.0000\n Sb Sb32 1.0000 0.6683 0.9410 0.7890 1.0000\n Cl Cl1 1.0000 0.5383 0.9044 0.4971 1.0000\n Cl Cl2 1.0000 0.4617 0.4044 0.5029 1.0000\n Cl Cl3 1.0000 0.9617 0.9044 0.9971 1.0000\n Cl Cl4 1.0000 0.0383 0.4044 0.0029 1.0000\n Cl Cl5 1.0000 0.3463 0.3766 0.8777 1.0000\n Cl Cl6 1.0000 0.6537 0.8766 0.1223 1.0000\n Cl Cl7 1.0000 0.1537 0.3766 0.3777 1.0000\n Cl Cl8 1.0000 0.8463 0.8766 0.6223 1.0000\n Cl Cl9 1.0000 0.6015 0.2249 0.8014 1.0000\n Cl Cl10 1.0000 0.3985 0.7249 0.1986 1.0000\n Cl Cl11 1.0000 0.8985 0.2249 0.3014 1.0000\n Cl Cl12 1.0000 0.1015 0.7249 0.6986 1.0000\n Cl Cl13 1.0000 0.3253 0.1077 0.4477 1.0000\n Cl Cl14 1.0000 0.6747 0.6077 0.5523 1.0000\n Cl Cl15 1.0000 0.1747 0.1077 0.9477 1.0000\n Cl Cl16 1.0000 0.8253 0.6077 0.0523 1.0000\n Cl Cl17 1.0000 0.5110 0.1173 0.6167 1.0000\n Cl Cl18 1.0000 0.4890 0.6173 0.3833 1.0000\n Cl Cl19 1.0000 0.9890 0.1173 0.1167 1.0000\n Cl Cl20 1.0000 0.0110 0.6173 0.8833 1.0000\n Cl Cl21 1.0000 0.6793 0.1384 0.4454 1.0000\n Cl Cl22 1.0000 0.3207 0.6384 0.5546 1.0000\n Cl Cl23 1.0000 0.8207 0.1384 0.9454 1.0000\n Cl Cl24 1.0000 0.1793 0.6384 0.0546 1.0000\n Cl Cl25 1.0000 0.5111 0.4517 0.7123 1.0000\n Cl Cl26 1.0000 0.4889 0.9517 0.2877 1.0000\n Cl Cl27 1.0000 0.9889 0.4517 0.2123 1.0000\n Cl Cl28 1.0000 0.0111 0.9517 0.7877 1.0000\n Cl Cl29 1.0000 0.6835 0.4616 0.8828 1.0000\n Cl Cl30 1.0000 0.3165 0.9616 0.1172 1.0000\n Cl Cl31 1.0000 0.8165 0.4616 0.3828 1.0000\n Cl Cl32 1.0000 0.1835 0.9616 0.6172 1.0000\n Hf Hf1 1.0000 0.3706 0.4300 0.2983 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 44 and 40 that are 0.8200 Å from 44 in the cif file.", + "input": "# generated using pymatgen\ndata_K2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PSe3\n_chemical_formula_sum 'K16 P8 Se24'\n_cell_volume 1520.5090\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2648 0.7249 0.0790 1\n K K1 1 0.5650 0.3231 0.1871 1\n K K2 1 0.9350 0.8231 0.1871 1\n K K3 1 0.7897 0.6684 0.5622 1\n K K4 1 0.0650 0.1769 0.8129 1\n K K5 1 0.7648 0.7751 0.9210 1\n K K6 1 0.7352 0.2751 0.9210 1\n K K7 1 0.2352 0.2249 0.0790 1\n K K8 1 0.2897 0.8316 0.4378 1\n K K9 1 0.2103 0.3316 0.4378 1\n K K10 1 0.7103 0.1684 0.5622 1\n K K11 1 0.8964 0.2850 0.2933 1\n K K12 1 0.3964 0.2150 0.7067 1\n K K13 1 0.1036 0.7150 0.7067 1\n K K14 1 0.4350 0.6769 0.8129 1\n K K15 1 0.6036 0.7850 0.2933 1\n P P16 1 0.9921 0.9288 0.4318 1\n P P17 1 0.0079 0.0712 0.5682 1\n P P18 1 0.5079 0.4288 0.4318 1\n P P19 1 0.5281 0.9372 0.0692 1\n P P20 1 0.0281 0.5628 0.9308 1\n P P21 1 0.4719 0.0628 0.9308 1\n P P22 1 0.9719 0.4372 0.0692 1\n P P23 1 0.4921 0.5712 0.5682 1\n Se Se24 1 0.6766 0.4528 0.3900 1\n Se Se25 1 0.1766 0.0472 0.6100 1\n Se Se26 1 0.3234 0.5472 0.6100 1\n Se Se27 1 0.8234 0.9528 0.3900 1\n Se Se28 1 0.4656 0.1953 0.4683 1\n Se Se29 1 0.9656 0.3047 0.5317 1\n Se Se30 1 0.5344 0.8047 0.5317 1\n Se Se31 1 0.0344 0.6953 0.4683 1\n Se Se32 1 0.4010 0.5319 0.3228 1\n Se Se33 1 0.9010 0.9681 0.6772 1\n Se Se34 1 0.5990 0.4681 0.6772 1\n Se Se35 1 0.0990 0.0319 0.3228 1\n Se Se36 1 0.0845 0.4982 0.1836 1\n Se Se37 1 0.5845 0.0018 0.8164 1\n Se Se38 1 0.9155 0.5018 0.8164 1\n Se Se39 1 0.4155 0.9982 0.1836 1\n Se Se40 1 0.9710 0.1940 0.0402 1\n Se Se41 1 0.4710 0.3060 0.9598 1\n Se Se42 1 0.0290 0.8060 0.9598 1\n Se Se43 1 0.5290 0.6940 0.0402 1\n Se Se44 1 0.8096 0.5193 0.0985 1\n Se Se45 1 0.3096 0.9807 0.9015 1\n Se Se46 1 0.1904 0.4807 0.9015 1\n Se Se47 1 0.6904 0.0193 0.0985 1\n", + "output": "data_image0\n_chemical_formula_structural K16P8Se24Zn\n_chemical_formula_sum \"K16 P8 Se24 Zn1\"\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2648 0.7249 0.0790 1.0000\n K K2 1.0000 0.5650 0.3231 0.1871 1.0000\n K K3 1.0000 0.9350 0.8231 0.1871 1.0000\n K K4 1.0000 0.7897 0.6684 0.5622 1.0000\n K K5 1.0000 0.0650 0.1769 0.8129 1.0000\n K K6 1.0000 0.7648 0.7751 0.9210 1.0000\n K K7 1.0000 0.7352 0.2751 0.9210 1.0000\n K K8 1.0000 0.2352 0.2249 0.0790 1.0000\n K K9 1.0000 0.2897 0.8316 0.4378 1.0000\n K K10 1.0000 0.2103 0.3316 0.4378 1.0000\n K K11 1.0000 0.7103 0.1684 0.5622 1.0000\n K K12 1.0000 0.8964 0.2850 0.2933 1.0000\n K K13 1.0000 0.3964 0.2150 0.7067 1.0000\n K K14 1.0000 0.1036 0.7150 0.7067 1.0000\n K K15 1.0000 0.4350 0.6769 0.8129 1.0000\n K K16 1.0000 0.6036 0.7850 0.2933 1.0000\n P P1 1.0000 0.9921 0.9288 0.4318 1.0000\n P P2 1.0000 0.0079 0.0712 0.5682 1.0000\n P P3 1.0000 0.5079 0.4288 0.4318 1.0000\n P P4 1.0000 0.5281 0.9372 0.0692 1.0000\n P P5 1.0000 0.0281 0.5628 0.9308 1.0000\n P P6 1.0000 0.4719 0.0628 0.9308 1.0000\n P P7 1.0000 0.9719 0.4372 0.0692 1.0000\n P P8 1.0000 0.4921 0.5712 0.5682 1.0000\n Se Se1 1.0000 0.6766 0.4528 0.3900 1.0000\n Se Se2 1.0000 0.1766 0.0472 0.6100 1.0000\n Se Se3 1.0000 0.3234 0.5472 0.6100 1.0000\n Se Se4 1.0000 0.8234 0.9528 0.3900 1.0000\n Se Se5 1.0000 0.4656 0.1953 0.4683 1.0000\n Se Se6 1.0000 0.9656 0.3047 0.5317 1.0000\n Se Se7 1.0000 0.5344 0.8047 0.5317 1.0000\n Se Se8 1.0000 0.0344 0.6953 0.4683 1.0000\n Se Se9 1.0000 0.4010 0.5319 0.3228 1.0000\n Se Se10 1.0000 0.9010 0.9681 0.6772 1.0000\n Se Se11 1.0000 0.5990 0.4681 0.6772 1.0000\n Se Se12 1.0000 0.0990 0.0319 0.3228 1.0000\n Se Se13 1.0000 0.0845 0.4982 0.1836 1.0000\n Se Se14 1.0000 0.5845 0.0018 0.8164 1.0000\n Se Se15 1.0000 0.9155 0.5018 0.8164 1.0000\n Se Se16 1.0000 0.4155 0.9982 0.1836 1.0000\n Se Se17 1.0000 0.9710 0.1940 0.0402 1.0000\n Se Se18 1.0000 0.4710 0.3060 0.9598 1.0000\n Se Se19 1.0000 0.0290 0.8060 0.9598 1.0000\n Se Se20 1.0000 0.5290 0.6940 0.0402 1.0000\n Se Se21 1.0000 0.8096 0.5193 0.0985 1.0000\n Se Se22 1.0000 0.3096 0.9807 0.9015 1.0000\n Se Se23 1.0000 0.1904 0.4807 0.9015 1.0000\n Se Se24 1.0000 0.6904 0.0193 0.0985 1.0000\n Zn Zn1 1.0000 0.8461 0.4456 0.0853 1.0000\n" + }, + { + "action_prompt": "Insert Po between atoms at indices 19 and 0 that are 3.3300 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Na8SnSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na8SnSb4\n_chemical_formula_sum 'Na16 Sn2 Sb8'\n_cell_volume 807.1794\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.1250 0.6250 1\n Na Na1 1 0.6250 0.6250 0.1250 1\n Na Na2 1 0.1250 0.6250 0.6250 1\n Na Na3 1 0.6250 0.6250 0.6250 1\n Na Na4 1 0.0203 0.0203 0.4797 1\n Na Na5 1 0.7703 0.2297 0.2297 1\n Na Na6 1 0.2297 0.7703 0.7703 1\n Na Na7 1 0.7703 0.7703 0.2297 1\n Na Na8 1 0.7703 0.2297 0.7703 1\n Na Na9 1 0.2297 0.7703 0.2297 1\n Na Na10 1 0.4797 0.0203 0.4797 1\n Na Na11 1 0.4797 0.0203 0.0203 1\n Na Na12 1 0.0203 0.4797 0.4797 1\n Na Na13 1 0.0203 0.4797 0.0203 1\n Na Na14 1 0.2297 0.2297 0.7703 1\n Na Na15 1 0.4797 0.4797 0.0203 1\n Sn Sn16 1 0.5000 0.5000 0.5000 1\n Sn Sn17 1 0.7500 0.7500 0.7500 1\n Sb Sb18 1 0.4154 0.8615 0.8615 1\n Sb Sb19 1 0.8615 0.8615 0.8615 1\n Sb Sb20 1 0.8344 0.3885 0.3885 1\n Sb Sb21 1 0.3885 0.3885 0.3885 1\n Sb Sb22 1 0.3885 0.3885 0.8344 1\n Sb Sb23 1 0.8615 0.4154 0.8615 1\n Sb Sb24 1 0.8615 0.8615 0.4154 1\n Sb Sb25 1 0.3885 0.8344 0.3885 1\n", + "output": "data_image0\n_chemical_formula_structural Na16Sn2Sb8Po\n_chemical_formula_sum \"Na16 Sn2 Sb8 Po1\"\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6250 0.1250 0.6250 1.0000\n Na Na2 1.0000 0.6250 0.6250 0.1250 1.0000\n Na Na3 1.0000 0.1250 0.6250 0.6250 1.0000\n Na Na4 1.0000 0.6250 0.6250 0.6250 1.0000\n Na Na5 1.0000 0.0203 0.0203 0.4797 1.0000\n Na Na6 1.0000 0.7703 0.2297 0.2297 1.0000\n Na Na7 1.0000 0.2297 0.7703 0.7703 1.0000\n Na Na8 1.0000 0.7703 0.7703 0.2297 1.0000\n Na Na9 1.0000 0.7703 0.2297 0.7703 1.0000\n Na Na10 1.0000 0.2297 0.7703 0.2297 1.0000\n Na Na11 1.0000 0.4797 0.0203 0.4797 1.0000\n Na Na12 1.0000 0.4797 0.0203 0.0203 1.0000\n Na Na13 1.0000 0.0203 0.4797 0.4797 1.0000\n Na Na14 1.0000 0.0203 0.4797 0.0203 1.0000\n Na Na15 1.0000 0.2297 0.2297 0.7703 1.0000\n Na Na16 1.0000 0.4797 0.4797 0.0203 1.0000\n Sn Sn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sn Sn2 1.0000 0.7500 0.7500 0.7500 1.0000\n Sb Sb1 1.0000 0.4154 0.8615 0.8615 1.0000\n Sb Sb2 1.0000 0.8615 0.8615 0.8615 1.0000\n Sb Sb3 1.0000 0.8344 0.3885 0.3885 1.0000\n Sb Sb4 1.0000 0.3885 0.3885 0.3885 1.0000\n Sb Sb5 1.0000 0.3885 0.3885 0.8344 1.0000\n Sb Sb6 1.0000 0.8615 0.4154 0.8615 1.0000\n Sb Sb7 1.0000 0.8615 0.8615 0.4154 1.0000\n Sb Sb8 1.0000 0.3885 0.8344 0.3885 1.0000\n Po Po1 1.0000 0.7884 0.6337 0.7884 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 18 and 29 that are 4.9400 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca7Sn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7Sn6\n_chemical_formula_sum 'Ca28 Sn24'\n_cell_volume 1614.0976\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9967 0.6748 0.6636 1\n Ca Ca1 1 0.4967 0.8252 0.8364 1\n Ca Ca2 1 0.5033 0.1748 0.3364 1\n Ca Ca3 1 0.0033 0.3252 0.1636 1\n Ca Ca4 1 0.0033 0.3252 0.3364 1\n Ca Ca5 1 0.5033 0.1748 0.1636 1\n Ca Ca6 1 0.4967 0.8252 0.6636 1\n Ca Ca7 1 0.9967 0.6748 0.8364 1\n Ca Ca8 1 0.8286 0.1797 0.6475 1\n Ca Ca9 1 0.3286 0.3202 0.8525 1\n Ca Ca10 1 0.6714 0.6797 0.3525 1\n Ca Ca11 1 0.1714 0.8203 0.1475 1\n Ca Ca12 1 0.1714 0.8203 0.3525 1\n Ca Ca13 1 0.6714 0.6797 0.1475 1\n Ca Ca14 1 0.3286 0.3202 0.6475 1\n Ca Ca15 1 0.8286 0.1797 0.8525 1\n Ca Ca16 1 0.6696 0.3258 0.0215 1\n Ca Ca17 1 0.1696 0.1742 0.4785 1\n Ca Ca18 1 0.8304 0.8258 0.9785 1\n Ca Ca19 1 0.3304 0.6742 0.5215 1\n Ca Ca20 1 0.3304 0.6742 0.9785 1\n Ca Ca21 1 0.8304 0.8258 0.5215 1\n Ca Ca22 1 0.1696 0.1742 0.0215 1\n Ca Ca23 1 0.6696 0.3258 0.4785 1\n Ca Ca24 1 0.6658 0.4938 0.7500 1\n Ca Ca25 1 0.1658 0.0062 0.7500 1\n Ca Ca26 1 0.8342 0.9938 0.2500 1\n Ca Ca27 1 0.3342 0.5062 0.2500 1\n Sn Sn28 1 0.0003 0.4445 0.5581 1\n Sn Sn29 1 0.5003 0.0555 0.9419 1\n Sn Sn30 1 0.4997 0.9445 0.4419 1\n Sn Sn31 1 0.9997 0.5555 0.0581 1\n Sn Sn32 1 0.9997 0.5555 0.4419 1\n Sn Sn33 1 0.4997 0.9445 0.0581 1\n Sn Sn34 1 0.5003 0.0555 0.5581 1\n Sn Sn35 1 0.0003 0.4445 0.9419 1\n Sn Sn36 1 0.8414 0.0248 0.0991 1\n Sn Sn37 1 0.3414 0.4752 0.4009 1\n Sn Sn38 1 0.6586 0.5248 0.9009 1\n Sn Sn39 1 0.1586 0.9752 0.5991 1\n Sn Sn40 1 0.1586 0.9752 0.9009 1\n Sn Sn41 1 0.6586 0.5248 0.5991 1\n Sn Sn42 1 0.3414 0.4752 0.0991 1\n Sn Sn43 1 0.8414 0.0248 0.4009 1\n Sn Sn44 1 0.7931 0.8867 0.7500 1\n Sn Sn45 1 0.2931 0.6133 0.7500 1\n Sn Sn46 1 0.7069 0.3867 0.2500 1\n Sn Sn47 1 0.2069 0.1133 0.2500 1\n Sn Sn48 1 0.5419 0.1353 0.7500 1\n Sn Sn49 1 0.0419 0.3647 0.7500 1\n Sn Sn50 1 0.9581 0.6353 0.2500 1\n Sn Sn51 1 0.4581 0.8647 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ca28Sn24Eu\n_chemical_formula_sum \"Ca28 Sn24 Eu1\"\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9967 0.6748 0.6636 1.0000\n Ca Ca2 1.0000 0.4967 0.8252 0.8364 1.0000\n Ca Ca3 1.0000 0.5033 0.1748 0.3364 1.0000\n Ca Ca4 1.0000 0.0033 0.3252 0.1636 1.0000\n Ca Ca5 1.0000 0.0033 0.3252 0.3364 1.0000\n Ca Ca6 1.0000 0.5033 0.1748 0.1636 1.0000\n Ca Ca7 1.0000 0.4967 0.8252 0.6636 1.0000\n Ca Ca8 1.0000 0.9967 0.6748 0.8364 1.0000\n Ca Ca9 1.0000 0.8286 0.1797 0.6475 1.0000\n Ca Ca10 1.0000 0.3286 0.3202 0.8525 1.0000\n Ca Ca11 1.0000 0.6714 0.6797 0.3525 1.0000\n Ca Ca12 1.0000 0.1714 0.8203 0.1475 1.0000\n Ca Ca13 1.0000 0.1714 0.8203 0.3525 1.0000\n Ca Ca14 1.0000 0.6714 0.6797 0.1475 1.0000\n Ca Ca15 1.0000 0.3286 0.3202 0.6475 1.0000\n Ca Ca16 1.0000 0.8286 0.1797 0.8525 1.0000\n Ca Ca17 1.0000 0.6696 0.3258 0.0215 1.0000\n Ca Ca18 1.0000 0.1696 0.1742 0.4785 1.0000\n Ca Ca19 1.0000 0.8304 0.8258 0.9785 1.0000\n Ca Ca20 1.0000 0.3304 0.6742 0.5215 1.0000\n Ca Ca21 1.0000 0.3304 0.6742 0.9785 1.0000\n Ca Ca22 1.0000 0.8304 0.8258 0.5215 1.0000\n Ca Ca23 1.0000 0.1696 0.1742 0.0215 1.0000\n Ca Ca24 1.0000 0.6696 0.3258 0.4785 1.0000\n Ca Ca25 1.0000 0.6658 0.4938 0.7500 1.0000\n Ca Ca26 1.0000 0.1658 0.0062 0.7500 1.0000\n Ca Ca27 1.0000 0.8342 0.9938 0.2500 1.0000\n Ca Ca28 1.0000 0.3342 0.5062 0.2500 1.0000\n Sn Sn1 1.0000 0.0003 0.4445 0.5581 1.0000\n Sn Sn2 1.0000 0.5003 0.0555 0.9419 1.0000\n Sn Sn3 1.0000 0.4997 0.9445 0.4419 1.0000\n Sn Sn4 1.0000 0.9997 0.5555 0.0581 1.0000\n Sn Sn5 1.0000 0.9997 0.5555 0.4419 1.0000\n Sn Sn6 1.0000 0.4997 0.9445 0.0581 1.0000\n Sn Sn7 1.0000 0.5003 0.0555 0.5581 1.0000\n Sn Sn8 1.0000 0.0003 0.4445 0.9419 1.0000\n Sn Sn9 1.0000 0.8414 0.0248 0.0991 1.0000\n Sn Sn10 1.0000 0.3414 0.4752 0.4009 1.0000\n Sn Sn11 1.0000 0.6586 0.5248 0.9009 1.0000\n Sn Sn12 1.0000 0.1586 0.9752 0.5991 1.0000\n Sn Sn13 1.0000 0.1586 0.9752 0.9009 1.0000\n Sn Sn14 1.0000 0.6586 0.5248 0.5991 1.0000\n Sn Sn15 1.0000 0.3414 0.4752 0.0991 1.0000\n Sn Sn16 1.0000 0.8414 0.0248 0.4009 1.0000\n Sn Sn17 1.0000 0.7931 0.8867 0.7500 1.0000\n Sn Sn18 1.0000 0.2931 0.6133 0.7500 1.0000\n Sn Sn19 1.0000 0.7069 0.3867 0.2500 1.0000\n Sn Sn20 1.0000 0.2069 0.1133 0.2500 1.0000\n Sn Sn21 1.0000 0.5419 0.1353 0.7500 1.0000\n Sn Sn22 1.0000 0.0419 0.3647 0.7500 1.0000\n Sn Sn23 1.0000 0.9581 0.6353 0.2500 1.0000\n Sn Sn24 1.0000 0.4581 0.8647 0.2500 1.0000\n Eu Eu1 1.0000 0.6012 0.2909 0.9531 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 1 and 5 that are 3.8700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca2 C2 O6'\n_cell_volume 110.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6075 0.5000 0.0000 1\n Ca Ca1 1 0.3925 0.0000 0.5000 1\n C C2 1 0.9898 0.0000 0.0000 1\n C C3 1 0.0102 0.5000 0.5000 1\n O O4 1 0.1303 0.2290 0.0000 1\n O O5 1 0.1303 0.7710 0.0000 1\n O O6 1 0.3123 0.5000 0.5000 1\n O O7 1 0.6877 0.0000 0.0000 1\n O O8 1 0.8697 0.2710 0.5000 1\n O O9 1 0.8697 0.7290 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2C2O6Pm\n_chemical_formula_sum \"Ca2 C2 O6 Pm1\"\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6075 0.5000 0.0000 1.0000\n Ca Ca2 1.0000 0.3925 0.0000 0.5000 1.0000\n C C1 1.0000 0.9898 0.0000 0.0000 1.0000\n C C2 1.0000 0.0102 0.5000 0.5000 1.0000\n O O1 1.0000 0.1303 0.2290 0.0000 1.0000\n O O2 1.0000 0.1303 0.7710 0.0000 1.0000\n O O3 1.0000 0.3123 0.5000 0.5000 1.0000\n O O4 1.0000 0.6877 0.0000 0.0000 1.0000\n O O5 1.0000 0.8697 0.2710 0.5000 1.0000\n O O6 1.0000 0.8697 0.7290 0.5000 1.0000\n Pm Pm1 1.0000 0.1786 0.6290 0.0921 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 9 and 6 that are 2.1600 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Yb4MnS7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb4MnS7\n_chemical_formula_sum 'Yb4 Mn1 S7'\n_cell_volume 251.0223\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6950 0.6950 0.2010 1\n Yb Yb1 1 0.3068 0.3068 0.8010 1\n Yb Yb2 1 0.0009 0.0009 0.0047 1\n Yb Yb3 1 0.1127 0.1127 0.5693 1\n Mn Mn4 1 0.8852 0.8852 0.4208 1\n S S5 1 0.7416 0.7416 0.6419 1\n S S6 1 0.2639 0.2639 0.3536 1\n S S7 1 0.3408 0.3408 0.0507 1\n S S8 1 0.6604 0.6604 0.9479 1\n S S9 1 0.0374 0.0374 0.2219 1\n S S10 1 0.9621 0.9621 0.7856 1\n S S11 1 0.4933 0.4933 0.5015 1\n", + "output": "data_image0\n_chemical_formula_structural Yb4MnS7Nd\n_chemical_formula_sum \"Yb4 Mn1 S7 Nd1\"\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6950 0.6950 0.2010 1.0000\n Yb Yb2 1.0000 0.3068 0.3068 0.8010 1.0000\n Yb Yb3 1.0000 0.0009 0.0009 0.0047 1.0000\n Yb Yb4 1.0000 0.1127 0.1127 0.5693 1.0000\n Mn Mn1 1.0000 0.8852 0.8852 0.4208 1.0000\n S S1 1.0000 0.7416 0.7416 0.6419 1.0000\n S S2 1.0000 0.2639 0.2639 0.3536 1.0000\n S S3 1.0000 0.3408 0.3408 0.0507 1.0000\n S S4 1.0000 0.6604 0.6604 0.9479 1.0000\n S S5 1.0000 0.0374 0.0374 0.2219 1.0000\n S S6 1.0000 0.9621 0.9621 0.7856 1.0000\n S S7 1.0000 0.4933 0.4933 0.5015 1.0000\n Nd Nd1 1.0000 0.1776 0.1776 0.3034 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 34 and 24 that are 0.8100 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3V3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V3(PO4)4\n_chemical_formula_sum 'Li6 V6 P8 O32'\n_cell_volume 632.9718\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6312 0.1583 0.1712 1\n Li Li1 1 0.3667 0.3476 0.0763 1\n Li Li2 1 0.8667 0.6524 0.9237 1\n Li Li3 1 0.1312 0.8417 0.8288 1\n Li Li4 1 0.8586 0.6386 0.4221 1\n Li Li5 1 0.3586 0.3614 0.5779 1\n V V6 1 0.6395 0.1428 0.6777 1\n V V7 1 0.5115 0.7415 0.3705 1\n V V8 1 0.1395 0.8572 0.3223 1\n V V9 1 0.4947 0.7364 0.8754 1\n V V10 1 0.9947 0.2636 0.1246 1\n V V11 1 0.0115 0.2585 0.6295 1\n P P12 1 0.1882 0.4504 0.8586 1\n P P13 1 0.3027 0.9502 0.6062 1\n P P14 1 0.6986 0.5481 0.6461 1\n P P15 1 0.6882 0.5496 0.1414 1\n P P16 1 0.3150 0.9486 0.0992 1\n P P17 1 0.8150 0.0514 0.9008 1\n P P18 1 0.1986 0.4519 0.3539 1\n P P19 1 0.8027 0.0498 0.3938 1\n O O20 1 0.1351 0.0031 0.1519 1\n O O21 1 0.1417 0.3184 0.4649 1\n O O22 1 0.8538 0.1929 0.7832 1\n O O23 1 0.4301 0.1007 0.0921 1\n O O24 1 0.8594 0.1931 0.2908 1\n O O25 1 0.5696 0.3986 0.1565 1\n O O26 1 0.3594 0.8069 0.7092 1\n O O27 1 0.4250 0.1048 0.5941 1\n O O28 1 0.6362 0.6928 0.0324 1\n O O29 1 0.6956 0.6445 0.2739 1\n O O30 1 0.8037 0.1303 0.5336 1\n O O31 1 0.0696 0.6014 0.8435 1\n O O32 1 0.1362 0.3072 0.9676 1\n O O33 1 0.8722 0.4856 0.6055 1\n O O34 1 0.6294 0.9865 0.3583 1\n O O35 1 0.5785 0.3868 0.6549 1\n O O36 1 0.1910 0.3648 0.2226 1\n O O37 1 0.6417 0.6816 0.5351 1\n O O38 1 0.3667 0.5051 0.8962 1\n O O39 1 0.3538 0.8071 0.2168 1\n O O40 1 0.8667 0.4949 0.1038 1\n O O41 1 0.3037 0.8697 0.4664 1\n O O42 1 0.8053 0.1441 0.0294 1\n O O43 1 0.1956 0.3554 0.7261 1\n O O44 1 0.6351 0.9969 0.8481 1\n O O45 1 0.6910 0.6352 0.7774 1\n O O46 1 0.3053 0.8559 0.9706 1\n O O47 1 0.0785 0.6132 0.3451 1\n O O48 1 0.9250 0.8952 0.4059 1\n O O49 1 0.9301 0.8993 0.9079 1\n O O50 1 0.1294 0.0135 0.6417 1\n O O51 1 0.3722 0.5144 0.3945 1\n", + "output": "data_image0\n_chemical_formula_structural Li6V6P8O32H\n_chemical_formula_sum \"Li6 V6 P8 O32 H1\"\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6312 0.1583 0.1712 1.0000\n Li Li2 1.0000 0.3667 0.3475 0.0763 1.0000\n Li Li3 1.0000 0.8667 0.6524 0.9237 1.0000\n Li Li4 1.0000 0.1312 0.8417 0.8288 1.0000\n Li Li5 1.0000 0.8586 0.6386 0.4221 1.0000\n Li Li6 1.0000 0.3586 0.3614 0.5779 1.0000\n V V1 1.0000 0.6395 0.1428 0.6777 1.0000\n V V2 1.0000 0.5115 0.7415 0.3705 1.0000\n V V3 1.0000 0.1395 0.8572 0.3223 1.0000\n V V4 1.0000 0.4947 0.7364 0.8754 1.0000\n V V5 1.0000 0.9947 0.2636 0.1246 1.0000\n V V6 1.0000 0.0115 0.2585 0.6295 1.0000\n P P1 1.0000 0.1882 0.4504 0.8586 1.0000\n P P2 1.0000 0.3027 0.9502 0.6062 1.0000\n P P3 1.0000 0.6986 0.5481 0.6461 1.0000\n P P4 1.0000 0.6882 0.5496 0.1414 1.0000\n P P5 1.0000 0.3150 0.9486 0.0992 1.0000\n P P6 1.0000 0.8150 0.0514 0.9008 1.0000\n P P7 1.0000 0.1986 0.4519 0.3539 1.0000\n P P8 1.0000 0.8027 0.0498 0.3938 1.0000\n O O1 1.0000 0.1351 0.0031 0.1519 1.0000\n O O2 1.0000 0.1417 0.3184 0.4649 1.0000\n O O3 1.0000 0.8538 0.1929 0.7832 1.0000\n O O4 1.0000 0.4301 0.1007 0.0921 1.0000\n O O5 1.0000 0.8594 0.1931 0.2908 1.0000\n O O6 1.0000 0.5696 0.3986 0.1565 1.0000\n O O7 1.0000 0.3594 0.8069 0.7092 1.0000\n O O8 1.0000 0.4250 0.1048 0.5941 1.0000\n O O9 1.0000 0.6362 0.6928 0.0324 1.0000\n O O10 1.0000 0.6956 0.6445 0.2739 1.0000\n O O11 1.0000 0.8037 0.1303 0.5336 1.0000\n O O12 1.0000 0.0696 0.6014 0.8435 1.0000\n O O13 1.0000 0.1362 0.3072 0.9676 1.0000\n O O14 1.0000 0.8722 0.4856 0.6055 1.0000\n O O15 1.0000 0.6294 0.9865 0.3583 1.0000\n O O16 1.0000 0.5785 0.3868 0.6549 1.0000\n O O17 1.0000 0.1910 0.3648 0.2226 1.0000\n O O18 1.0000 0.6417 0.6816 0.5351 1.0000\n O O19 1.0000 0.3667 0.5051 0.8962 1.0000\n O O20 1.0000 0.3538 0.8071 0.2168 1.0000\n O O21 1.0000 0.8667 0.4949 0.1038 1.0000\n O O22 1.0000 0.3037 0.8697 0.4664 1.0000\n O O23 1.0000 0.8053 0.1441 0.0294 1.0000\n O O24 1.0000 0.1956 0.3554 0.7261 1.0000\n O O25 1.0000 0.6351 0.9969 0.8481 1.0000\n O O26 1.0000 0.6910 0.6352 0.7774 1.0000\n O O27 1.0000 0.3053 0.8559 0.9706 1.0000\n O O28 1.0000 0.0785 0.6132 0.3451 1.0000\n O O29 1.0000 0.9250 0.8952 0.4059 1.0000\n O O30 1.0000 0.9301 0.8993 0.9079 1.0000\n O O31 1.0000 0.1294 0.0135 0.6417 1.0000\n O O32 1.0000 0.3722 0.5144 0.3945 1.0000\n H H1 1.0000 0.6583 0.8870 0.3498 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 4 and 2 that are 1.0700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_BaCeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCeO3\n_chemical_formula_sum 'Ba2 Ce2 O6'\n_cell_volume 172.2671\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.2592 0.7408 1\n Ba Ba1 1 0.2500 0.7408 0.2592 1\n Ce Ce2 1 0.0000 0.5000 0.0000 1\n Ce Ce3 1 0.5000 -0.0000 0.5000 1\n O O4 1 0.2047 0.2953 0.2953 1\n O O5 1 0.2953 0.7047 0.7047 1\n O O6 1 0.7953 0.7047 0.7047 1\n O O7 1 0.7047 0.2953 0.2953 1\n O O8 1 0.2500 0.1695 0.8305 1\n O O9 1 0.7500 0.8305 0.1695 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Ce2O6W\n_chemical_formula_sum \"Ba2 Ce2 O6 W1\"\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.2592 0.7408 1.0000\n Ba Ba2 1.0000 0.2500 0.7408 0.2592 1.0000\n Ce Ce1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ce Ce2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2047 0.2953 0.2953 1.0000\n O O2 1.0000 0.2953 0.7047 0.7047 1.0000\n O O3 1.0000 0.7953 0.7047 0.7047 1.0000\n O O4 1.0000 0.7047 0.2953 0.2953 1.0000\n O O5 1.0000 0.2500 0.1695 0.8305 1.0000\n O O6 1.0000 0.7500 0.8305 0.1695 1.0000\n W W1 1.0000 0.1071 0.3929 0.1546 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 51 and 25 that are 4.2300 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg(FeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(FeO2)2\n_chemical_formula_sum 'Mg8 Fe16 O32'\n_cell_volume 622.1916\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8464 0.8464 0.9695 1\n Mg Mg1 1 0.3762 0.3762 0.8751 1\n Mg Mg2 1 0.5967 0.5967 0.7184 1\n Mg Mg3 1 0.1256 0.1256 0.6246 1\n Mg Mg4 1 0.8750 0.8750 0.3752 1\n Mg Mg5 1 0.9999 0.9999 0.5003 1\n Mg Mg6 1 0.6253 0.6253 0.1257 1\n Mg Mg7 1 0.7498 0.7498 0.2505 1\n Fe Fe8 1 0.3778 0.8665 0.8752 1\n Fe Fe9 1 0.2503 0.2503 0.7470 1\n Fe Fe10 1 0.8665 0.3778 0.8752 1\n Fe Fe11 1 0.3478 0.3478 0.4672 1\n Fe Fe12 1 0.1255 0.6218 0.6250 1\n Fe Fe13 1 0.9025 0.9025 0.7808 1\n Fe Fe14 1 0.0975 0.0975 0.2184 1\n Fe Fe15 1 0.6218 0.1255 0.6250 1\n Fe Fe16 1 0.8748 0.3748 0.3753 1\n Fe Fe17 1 0.6520 0.6520 0.5328 1\n Fe Fe18 1 0.3748 0.8748 0.3753 1\n Fe Fe19 1 0.1200 0.6270 0.1256 1\n Fe Fe20 1 0.6270 0.1200 0.1256 1\n Fe Fe21 1 0.4022 0.4022 0.2825 1\n Fe Fe22 1 0.5000 0.5000 0.9972 1\n Fe Fe23 1 0.1526 0.1526 0.0304 1\n O O24 1 0.6800 0.2154 0.9362 1\n O O25 1 0.5642 0.5642 0.8197 1\n O O26 1 0.2154 0.6800 0.9362 1\n O O27 1 0.6767 0.6767 0.9354 1\n O O28 1 0.0705 0.0705 0.8144 1\n O O29 1 0.4295 0.9677 0.6856 1\n O O30 1 0.5431 0.0685 0.8140 1\n O O31 1 0.3138 0.3138 0.5660 1\n O O32 1 0.9677 0.4295 0.6856 1\n O O33 1 0.1871 0.1871 0.9327 1\n O O34 1 0.4257 0.4257 0.6849 1\n O O35 1 0.0685 0.5431 0.8140 1\n O O36 1 0.1851 0.7049 0.4349 1\n O O37 1 0.8188 0.8188 0.5657 1\n O O38 1 0.2967 0.8143 0.5652 1\n O O39 1 0.0633 0.0633 0.3176 1\n O O40 1 0.7049 0.1851 0.4349 1\n O O41 1 0.9371 0.9371 0.6829 1\n O O42 1 0.1802 0.1802 0.4344 1\n O O43 1 0.8143 0.2967 0.5652 1\n O O44 1 0.5696 0.5696 0.3152 1\n O O45 1 0.9357 0.4524 0.1853 1\n O O46 1 0.0462 0.5647 0.3147 1\n O O47 1 0.8135 0.8135 0.0715 1\n O O48 1 0.4524 0.9357 0.1853 1\n O O49 1 0.6867 0.6867 0.4323 1\n O O50 1 0.9314 0.9314 0.1848 1\n O O51 1 0.5647 0.0462 0.3147 1\n O O52 1 0.3212 0.3212 0.0640 1\n O O53 1 0.7925 0.3188 0.0635 1\n O O54 1 0.4366 0.4366 0.1820 1\n O O55 1 0.3188 0.7925 0.0635 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Fe16O32U\n_chemical_formula_sum \"Mg8 Fe16 O32 U1\"\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8464 0.8464 0.9695 1.0000\n Mg Mg2 1.0000 0.3762 0.3762 0.8751 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.7184 1.0000\n Mg Mg4 1.0000 0.1256 0.1256 0.6246 1.0000\n Mg Mg5 1.0000 0.8750 0.8750 0.3752 1.0000\n Mg Mg6 1.0000 0.9999 0.9999 0.5004 1.0000\n Mg Mg7 1.0000 0.6253 0.6253 0.1257 1.0000\n Mg Mg8 1.0000 0.7498 0.7498 0.2505 1.0000\n Fe Fe1 1.0000 0.3778 0.8665 0.8752 1.0000\n Fe Fe2 1.0000 0.2503 0.2503 0.7470 1.0000\n Fe Fe3 1.0000 0.8665 0.3778 0.8752 1.0000\n Fe Fe4 1.0000 0.3478 0.3478 0.4672 1.0000\n Fe Fe5 1.0000 0.1255 0.6218 0.6250 1.0000\n Fe Fe6 1.0000 0.9025 0.9025 0.7808 1.0000\n Fe Fe7 1.0000 0.0975 0.0975 0.2184 1.0000\n Fe Fe8 1.0000 0.6218 0.1255 0.6250 1.0000\n Fe Fe9 1.0000 0.8748 0.3748 0.3753 1.0000\n Fe Fe10 1.0000 0.6520 0.6520 0.5328 1.0000\n Fe Fe11 1.0000 0.3748 0.8748 0.3753 1.0000\n Fe Fe12 1.0000 0.1200 0.6270 0.1256 1.0000\n Fe Fe13 1.0000 0.6270 0.1200 0.1256 1.0000\n Fe Fe14 1.0000 0.4022 0.4022 0.2825 1.0000\n Fe Fe15 1.0000 0.5000 0.5000 0.9972 1.0000\n Fe Fe16 1.0000 0.1526 0.1526 0.0304 1.0000\n O O1 1.0000 0.6800 0.2154 0.9362 1.0000\n O O2 1.0000 0.5642 0.5642 0.8197 1.0000\n O O3 1.0000 0.2154 0.6800 0.9362 1.0000\n O O4 1.0000 0.6767 0.6767 0.9354 1.0000\n O O5 1.0000 0.0705 0.0705 0.8144 1.0000\n O O6 1.0000 0.4295 0.9677 0.6856 1.0000\n O O7 1.0000 0.5431 0.0685 0.8140 1.0000\n O O8 1.0000 0.3138 0.3138 0.5660 1.0000\n O O9 1.0000 0.9677 0.4295 0.6856 1.0000\n O O10 1.0000 0.1871 0.1871 0.9327 1.0000\n O O11 1.0000 0.4257 0.4257 0.6849 1.0000\n O O12 1.0000 0.0685 0.5431 0.8140 1.0000\n O O13 1.0000 0.1851 0.7049 0.4349 1.0000\n O O14 1.0000 0.8188 0.8188 0.5657 1.0000\n O O15 1.0000 0.2967 0.8143 0.5652 1.0000\n O O16 1.0000 0.0633 0.0633 0.3176 1.0000\n O O17 1.0000 0.7049 0.1851 0.4349 1.0000\n O O18 1.0000 0.9371 0.9371 0.6829 1.0000\n O O19 1.0000 0.1802 0.1802 0.4344 1.0000\n O O20 1.0000 0.8143 0.2967 0.5652 1.0000\n O O21 1.0000 0.5696 0.5696 0.3152 1.0000\n O O22 1.0000 0.9357 0.4524 0.1853 1.0000\n O O23 1.0000 0.0462 0.5647 0.3147 1.0000\n O O24 1.0000 0.8135 0.8135 0.0715 1.0000\n O O25 1.0000 0.4524 0.9357 0.1853 1.0000\n O O26 1.0000 0.6867 0.6867 0.4323 1.0000\n O O27 1.0000 0.9314 0.9314 0.1848 1.0000\n O O28 1.0000 0.5647 0.0462 0.3147 1.0000\n O O29 1.0000 0.3212 0.3212 0.0640 1.0000\n O O30 1.0000 0.7925 0.3188 0.0635 1.0000\n O O31 1.0000 0.4366 0.4366 0.1820 1.0000\n O O32 1.0000 0.3188 0.7925 0.0635 1.0000\n U U1 1.0000 0.5645 0.2449 0.5085 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 12 and 5 that are 1.1400 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca(PrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(PrS2)2\n_chemical_formula_sum 'Ca2 Pr4 S8'\n_cell_volume 321.2857\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 -0.0000 -0.0000 1\n Ca Ca1 1 0.7500 0.2500 0.5000 1\n Pr Pr2 1 0.3750 0.7542 0.8792 1\n Pr Pr3 1 0.2458 0.1250 0.6208 1\n Pr Pr4 1 0.8750 0.4958 0.1208 1\n Pr Pr5 1 0.5042 0.6250 0.3792 1\n S S6 1 0.4842 0.2313 0.1068 1\n S S7 1 0.6256 0.0187 0.7529 1\n S S8 1 0.7687 0.8756 0.2529 1\n S S9 1 0.1273 0.3744 0.3932 1\n S S10 1 0.2658 0.8727 0.2471 1\n S S11 1 0.6227 0.5158 0.7471 1\n S S12 1 0.1244 0.3773 0.8932 1\n S S13 1 0.9813 0.7342 0.6068 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Pr4S8Ni\n_chemical_formula_sum \"Ca2 Pr4 S8 Ni1\"\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.2500 0.5000 1.0000\n Pr Pr1 1.0000 0.3750 0.7542 0.8792 1.0000\n Pr Pr2 1.0000 0.2458 0.1250 0.6208 1.0000\n Pr Pr3 1.0000 0.8750 0.4958 0.1208 1.0000\n Pr Pr4 1.0000 0.5042 0.6250 0.3792 1.0000\n S S1 1.0000 0.4842 0.2313 0.1068 1.0000\n S S2 1.0000 0.6256 0.0187 0.7529 1.0000\n S S3 1.0000 0.7687 0.8756 0.2529 1.0000\n S S4 1.0000 0.1273 0.3744 0.3932 1.0000\n S S5 1.0000 0.2658 0.8727 0.2471 1.0000\n S S6 1.0000 0.6227 0.5158 0.7471 1.0000\n S S7 1.0000 0.1244 0.3773 0.8932 1.0000\n S S8 1.0000 0.9813 0.7342 0.6068 1.0000\n Ni Ni1 1.0000 0.1979 0.4252 0.7937 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 23 and 78 that are 3.4600 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3TeO6\n_chemical_formula_sum 'Hg24 Te8 O48'\n_cell_volume 1243.7122\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1678 0.8309 0.7480 1\n Hg Hg1 1 0.9171 0.6691 0.8370 1\n Hg Hg2 1 0.3321 0.0801 0.6630 1\n Hg Hg3 1 0.4199 0.7520 0.5829 1\n Hg Hg4 1 0.7520 0.5829 0.4199 1\n Hg Hg5 1 0.7480 0.1679 0.8309 1\n Hg Hg6 1 0.6691 0.8370 0.9171 1\n Hg Hg7 1 0.6630 0.3321 0.0801 1\n Hg Hg8 1 0.8309 0.7480 0.1679 1\n Hg Hg9 1 0.8370 0.9171 0.6691 1\n Hg Hg10 1 0.0801 0.6630 0.3321 1\n Hg Hg11 1 0.5829 0.4199 0.7520 1\n Hg Hg12 1 0.8321 0.1691 0.2520 1\n Hg Hg13 1 0.0829 0.3309 0.1630 1\n Hg Hg14 1 0.6679 0.9199 0.3370 1\n Hg Hg15 1 0.5801 0.2480 0.4171 1\n Hg Hg16 1 0.2480 0.4171 0.5802 1\n Hg Hg17 1 0.2520 0.8321 0.1691 1\n Hg Hg18 1 0.3309 0.1630 0.0829 1\n Hg Hg19 1 0.3370 0.6679 0.9199 1\n Hg Hg20 1 0.1691 0.2520 0.8321 1\n Hg Hg21 1 0.1630 0.0829 0.3309 1\n Hg Hg22 1 0.9199 0.3370 0.6678 1\n Hg Hg23 1 0.4171 0.5801 0.2480 1\n Te Te24 1 0.5000 -0.0000 0.9999 1\n Te Te25 1 1.0000 0.0000 0.5000 1\n Te Te26 1 0.0001 0.5000 -0.0000 1\n Te Te27 1 0.5000 0.5000 0.5000 1\n Te Te28 1 0.5000 0.0000 0.5000 1\n Te Te29 1 -0.0000 -0.0000 0.0000 1\n Te Te30 1 1.0000 0.5000 0.5000 1\n Te Te31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.4896 0.8512 0.8519 1\n O O33 1 0.0009 0.6488 0.1385 1\n O O34 1 0.0104 0.8623 0.3615 1\n O O35 1 0.6377 0.6480 0.4992 1\n O O36 1 0.6480 0.4992 0.6377 1\n O O37 1 0.8520 0.4896 0.8511 1\n O O38 1 0.6488 0.1385 0.0008 1\n O O39 1 0.3615 0.0104 0.8623 1\n O O40 1 0.8511 0.8520 0.4896 1\n O O41 1 0.1385 0.0008 0.6488 1\n O O42 1 0.8624 0.3615 0.0104 1\n O O43 1 0.4992 0.6377 0.6480 1\n O O44 1 0.5104 0.1489 0.1480 1\n O O45 1 0.9993 0.3511 0.8615 1\n O O46 1 0.9896 0.1377 0.6385 1\n O O47 1 0.3623 0.3520 0.5008 1\n O O48 1 0.3520 0.5008 0.3623 1\n O O49 1 0.1481 0.5103 0.1488 1\n O O50 1 0.3511 0.8615 0.9992 1\n O O51 1 0.5009 0.6489 0.1381 1\n O O52 1 0.6385 0.9896 0.1376 1\n O O53 1 0.8615 0.9992 0.3511 1\n O O54 1 0.1378 0.6385 0.9896 1\n O O55 1 0.5008 0.3623 0.3520 1\n O O56 1 0.1381 0.5009 0.6489 1\n O O57 1 0.1480 0.9991 0.1372 1\n O O58 1 0.3619 0.0108 0.3628 1\n O O59 1 0.4892 0.8511 0.3520 1\n O O60 1 0.8511 0.3520 0.4892 1\n O O61 1 0.6489 0.1381 0.5009 1\n O O62 1 0.9991 0.1372 0.1480 1\n O O63 1 0.3628 0.3619 0.0108 1\n O O64 1 0.6480 0.5108 0.1489 1\n O O65 1 0.9892 0.6372 0.6381 1\n O O66 1 0.8628 0.8520 0.0009 1\n O O67 1 0.4991 0.3511 0.8619 1\n O O68 1 0.6372 0.6381 0.9892 1\n O O69 1 0.0009 0.8628 0.8520 1\n O O70 1 0.3511 0.8619 0.4991 1\n O O71 1 0.1489 0.6480 0.5108 1\n O O72 1 0.5108 0.1489 0.6480 1\n O O73 1 0.6381 0.9892 0.6372 1\n O O74 1 0.8520 0.0009 0.8628 1\n O O75 1 0.8619 0.4991 0.3511 1\n O O76 1 0.3520 0.4892 0.8511 1\n O O77 1 0.0108 0.3628 0.3619 1\n O O78 1 0.1372 0.1480 0.9991 1\n O O79 1 0.1488 0.1480 0.5104 1\n", + "output": "data_image0\n_chemical_formula_structural Hg24Te8O48I\n_chemical_formula_sum \"Hg24 Te8 O48 I1\"\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1678 0.8309 0.7480 1.0000\n Hg Hg2 1.0000 0.9171 0.6691 0.8370 1.0000\n Hg Hg3 1.0000 0.3321 0.0801 0.6630 1.0000\n Hg Hg4 1.0000 0.4199 0.7520 0.5829 1.0000\n Hg Hg5 1.0000 0.7520 0.5829 0.4199 1.0000\n Hg Hg6 1.0000 0.7480 0.1679 0.8309 1.0000\n Hg Hg7 1.0000 0.6691 0.8370 0.9171 1.0000\n Hg Hg8 1.0000 0.6630 0.3321 0.0801 1.0000\n Hg Hg9 1.0000 0.8309 0.7480 0.1679 1.0000\n Hg Hg10 1.0000 0.8370 0.9171 0.6691 1.0000\n Hg Hg11 1.0000 0.0801 0.6630 0.3321 1.0000\n Hg Hg12 1.0000 0.5829 0.4199 0.7520 1.0000\n Hg Hg13 1.0000 0.8321 0.1691 0.2520 1.0000\n Hg Hg14 1.0000 0.0829 0.3309 0.1630 1.0000\n Hg Hg15 1.0000 0.6679 0.9199 0.3370 1.0000\n Hg Hg16 1.0000 0.5801 0.2480 0.4171 1.0000\n Hg Hg17 1.0000 0.2480 0.4171 0.5802 1.0000\n Hg Hg18 1.0000 0.2520 0.8321 0.1691 1.0000\n Hg Hg19 1.0000 0.3309 0.1630 0.0829 1.0000\n Hg Hg20 1.0000 0.3370 0.6679 0.9199 1.0000\n Hg Hg21 1.0000 0.1691 0.2520 0.8321 1.0000\n Hg Hg22 1.0000 0.1630 0.0829 0.3309 1.0000\n Hg Hg23 1.0000 0.9199 0.3370 0.6678 1.0000\n Hg Hg24 1.0000 0.4171 0.5801 0.2480 1.0000\n Te Te1 1.0000 0.5000 1.0000 0.9999 1.0000\n Te Te2 1.0000 1.0000 0.0000 0.5000 1.0000\n Te Te3 1.0000 0.0001 0.5000 1.0000 1.0000\n Te Te4 1.0000 0.5000 0.5000 0.5000 1.0000\n Te Te5 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te6 1.0000 1.0000 1.0000 0.0000 1.0000\n Te Te7 1.0000 1.0000 0.5000 0.5000 1.0000\n Te Te8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4896 0.8512 0.8519 1.0000\n O O2 1.0000 0.0009 0.6488 0.1385 1.0000\n O O3 1.0000 0.0104 0.8623 0.3615 1.0000\n O O4 1.0000 0.6377 0.6480 0.4992 1.0000\n O O5 1.0000 0.6480 0.4992 0.6377 1.0000\n O O6 1.0000 0.8520 0.4896 0.8511 1.0000\n O O7 1.0000 0.6488 0.1385 0.0008 1.0000\n O O8 1.0000 0.3615 0.0104 0.8623 1.0000\n O O9 1.0000 0.8511 0.8520 0.4896 1.0000\n O O10 1.0000 0.1385 0.0008 0.6488 1.0000\n O O11 1.0000 0.8624 0.3615 0.0104 1.0000\n O O12 1.0000 0.4992 0.6377 0.6480 1.0000\n O O13 1.0000 0.5104 0.1489 0.1480 1.0000\n O O14 1.0000 0.9993 0.3511 0.8615 1.0000\n O O15 1.0000 0.9896 0.1377 0.6385 1.0000\n O O16 1.0000 0.3623 0.3520 0.5008 1.0000\n O O17 1.0000 0.3520 0.5008 0.3623 1.0000\n O O18 1.0000 0.1481 0.5103 0.1488 1.0000\n O O19 1.0000 0.3511 0.8615 0.9992 1.0000\n O O20 1.0000 0.5009 0.6489 0.1381 1.0000\n O O21 1.0000 0.6385 0.9896 0.1376 1.0000\n O O22 1.0000 0.8615 0.9992 0.3511 1.0000\n O O23 1.0000 0.1378 0.6385 0.9896 1.0000\n O O24 1.0000 0.5008 0.3623 0.3520 1.0000\n O O25 1.0000 0.1381 0.5009 0.6489 1.0000\n O O26 1.0000 0.1480 0.9991 0.1372 1.0000\n O O27 1.0000 0.3619 0.0108 0.3628 1.0000\n O O28 1.0000 0.4892 0.8511 0.3520 1.0000\n O O29 1.0000 0.8511 0.3520 0.4892 1.0000\n O O30 1.0000 0.6489 0.1381 0.5009 1.0000\n O O31 1.0000 0.9991 0.1372 0.1480 1.0000\n O O32 1.0000 0.3628 0.3619 0.0108 1.0000\n O O33 1.0000 0.6480 0.5108 0.1489 1.0000\n O O34 1.0000 0.9892 0.6372 0.6381 1.0000\n O O35 1.0000 0.8628 0.8520 0.0009 1.0000\n O O36 1.0000 0.4991 0.3511 0.8619 1.0000\n O O37 1.0000 0.6372 0.6381 0.9892 1.0000\n O O38 1.0000 0.0009 0.8628 0.8520 1.0000\n O O39 1.0000 0.3511 0.8619 0.4991 1.0000\n O O40 1.0000 0.1489 0.6480 0.5108 1.0000\n O O41 1.0000 0.5108 0.1489 0.6480 1.0000\n O O42 1.0000 0.6381 0.9892 0.6372 1.0000\n O O43 1.0000 0.8520 0.0009 0.8628 1.0000\n O O44 1.0000 0.8619 0.4991 0.3511 1.0000\n O O45 1.0000 0.3520 0.4892 0.8511 1.0000\n O O46 1.0000 0.0108 0.3628 0.3619 1.0000\n O O47 1.0000 0.1372 0.1480 0.9991 1.0000\n O O48 1.0000 0.1488 0.1480 0.5104 1.0000\n I I1 1.0000 0.3385 0.4588 0.4589 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 3 and 6 that are 1.2200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Al2CrS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2CrS4\n_chemical_formula_sum 'Al4 Cr2 S8'\n_cell_volume 254.9484\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8810 0.1310 0.7500 1\n Al Al1 1 0.1190 0.8690 0.2500 1\n Al Al2 1 0.0000 0.5000 0.5000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.5000 0.0000 0.0000 1\n S S6 1 0.2551 0.7413 0.5138 1\n S S7 1 0.7275 0.7413 0.9862 1\n S S8 1 0.2568 0.2715 0.5147 1\n S S9 1 0.2568 0.7421 0.9853 1\n S S10 1 0.7432 0.2579 0.0147 1\n S S11 1 0.7432 0.7285 0.4853 1\n S S12 1 0.2725 0.2587 0.0138 1\n S S13 1 0.7449 0.2587 0.4862 1\n", + "output": "data_image0\n_chemical_formula_structural Al4Cr2S8K\n_chemical_formula_sum \"Al4 Cr2 S8 K1\"\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.8810 0.1310 0.7500 1.0000\n Al Al2 1.0000 0.1190 0.8690 0.2500 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.5000 0.5000 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.5000 0.0000 0.0000 1.0000\n S S1 1.0000 0.2551 0.7413 0.5138 1.0000\n S S2 1.0000 0.7275 0.7413 0.9862 1.0000\n S S3 1.0000 0.2568 0.2715 0.5147 1.0000\n S S4 1.0000 0.2568 0.7421 0.9853 1.0000\n S S5 1.0000 0.7432 0.2579 0.0147 1.0000\n S S6 1.0000 0.7432 0.7285 0.4853 1.0000\n S S7 1.0000 0.2725 0.2587 0.0138 1.0000\n S S8 1.0000 0.7449 0.2587 0.4862 1.0000\n K K1 1.0000 0.4318 0.5672 0.1432 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 8 and 43 that are 5.8000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_V8Ni2O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V8Ni2O15\n_chemical_formula_sum 'V16 Ni4 O30'\n_cell_volume 523.3897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4934 0.9910 0.9284 1\n V V1 1 0.2230 0.6993 0.9718 1\n V V2 1 0.8104 0.3139 0.1695 1\n V V3 1 0.7770 0.3007 0.0282 1\n V V4 1 0.6861 0.1896 0.3305 1\n V V5 1 0.5066 0.0090 0.0717 1\n V V6 1 0.3931 0.8859 0.2307 1\n V V7 1 0.3007 0.7770 0.5282 1\n V V8 1 0.1141 0.6069 0.2693 1\n V V9 1 0.0090 0.5066 0.5716 1\n V V10 1 0.9910 0.4934 0.4284 1\n V V11 1 0.8859 0.3931 0.7307 1\n V V12 1 0.6993 0.2230 0.4718 1\n V V13 1 0.6069 0.1141 0.7693 1\n V V14 1 0.3139 0.8104 0.6695 1\n V V15 1 0.1896 0.6861 0.8305 1\n Ni Ni16 1 0.0879 0.5994 0.1304 1\n Ni Ni17 1 0.4006 0.9121 0.3696 1\n Ni Ni18 1 0.5994 0.0879 0.6304 1\n Ni Ni19 1 0.9121 0.4006 0.8696 1\n O O20 1 0.7775 0.9666 0.9885 1\n O O21 1 0.3380 0.4581 0.0482 1\n O O22 1 0.2398 0.4312 0.9115 1\n O O23 1 0.7602 0.5688 0.0885 1\n O O24 1 0.6620 0.5419 0.9518 1\n O O25 1 0.3775 0.5702 0.1904 1\n O O26 1 0.2225 0.0334 0.0115 1\n O O27 1 0.9441 0.0559 0.2500 1\n O O28 1 0.8227 0.0404 0.1084 1\n O O29 1 0.3623 0.1704 0.2853 1\n O O30 1 0.2586 0.1293 0.1518 1\n O O31 1 0.9596 0.1773 0.3916 1\n O O32 1 0.8296 0.6377 0.2147 1\n O O33 1 0.5419 0.6620 0.4518 1\n O O34 1 0.4298 0.6225 0.3096 1\n O O35 1 0.9666 0.7775 0.4885 1\n O O36 1 0.8707 0.7414 0.3482 1\n O O37 1 0.5688 0.7602 0.5885 1\n O O38 1 0.4312 0.2398 0.4115 1\n O O39 1 0.1293 0.2586 0.6518 1\n O O40 1 0.0334 0.2225 0.5115 1\n O O41 1 0.5702 0.3775 0.6904 1\n O O42 1 0.4581 0.3380 0.5482 1\n O O43 1 0.1704 0.3623 0.7853 1\n O O44 1 0.0404 0.8227 0.6084 1\n O O45 1 0.7414 0.8707 0.8482 1\n O O46 1 0.6377 0.8296 0.7147 1\n O O47 1 0.1773 0.9596 0.8916 1\n O O48 1 0.0559 0.9441 0.7500 1\n O O49 1 0.6225 0.4298 0.8096 1\n", + "output": "data_image0\n_chemical_formula_structural V16Ni4O30Ar\n_chemical_formula_sum \"V16 Ni4 O30 Ar1\"\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.4934 0.9910 0.9284 1.0000\n V V2 1.0000 0.2230 0.6993 0.9718 1.0000\n V V3 1.0000 0.8104 0.3139 0.1695 1.0000\n V V4 1.0000 0.7770 0.3007 0.0282 1.0000\n V V5 1.0000 0.6861 0.1896 0.3305 1.0000\n V V6 1.0000 0.5066 0.0090 0.0717 1.0000\n V V7 1.0000 0.3931 0.8859 0.2307 1.0000\n V V8 1.0000 0.3007 0.7770 0.5282 1.0000\n V V9 1.0000 0.1141 0.6069 0.2693 1.0000\n V V10 1.0000 0.0090 0.5066 0.5716 1.0000\n V V11 1.0000 0.9910 0.4934 0.4284 1.0000\n V V12 1.0000 0.8859 0.3931 0.7307 1.0000\n V V13 1.0000 0.6993 0.2230 0.4718 1.0000\n V V14 1.0000 0.6069 0.1141 0.7693 1.0000\n V V15 1.0000 0.3139 0.8104 0.6695 1.0000\n V V16 1.0000 0.1896 0.6861 0.8305 1.0000\n Ni Ni1 1.0000 0.0879 0.5994 0.1304 1.0000\n Ni Ni2 1.0000 0.4006 0.9121 0.3696 1.0000\n Ni Ni3 1.0000 0.5994 0.0879 0.6304 1.0000\n Ni Ni4 1.0000 0.9121 0.4006 0.8696 1.0000\n O O1 1.0000 0.7775 0.9666 0.9885 1.0000\n O O2 1.0000 0.3380 0.4581 0.0482 1.0000\n O O3 1.0000 0.2398 0.4312 0.9115 1.0000\n O O4 1.0000 0.7602 0.5688 0.0885 1.0000\n O O5 1.0000 0.6620 0.5419 0.9518 1.0000\n O O6 1.0000 0.3775 0.5702 0.1904 1.0000\n O O7 1.0000 0.2225 0.0334 0.0115 1.0000\n O O8 1.0000 0.9441 0.0559 0.2500 1.0000\n O O9 1.0000 0.8227 0.0404 0.1084 1.0000\n O O10 1.0000 0.3623 0.1704 0.2853 1.0000\n O O11 1.0000 0.2586 0.1293 0.1518 1.0000\n O O12 1.0000 0.9596 0.1773 0.3916 1.0000\n O O13 1.0000 0.8296 0.6377 0.2147 1.0000\n O O14 1.0000 0.5419 0.6620 0.4518 1.0000\n O O15 1.0000 0.4298 0.6225 0.3096 1.0000\n O O16 1.0000 0.9666 0.7775 0.4885 1.0000\n O O17 1.0000 0.8707 0.7414 0.3482 1.0000\n O O18 1.0000 0.5688 0.7602 0.5885 1.0000\n O O19 1.0000 0.4312 0.2398 0.4115 1.0000\n O O20 1.0000 0.1293 0.2586 0.6518 1.0000\n O O21 1.0000 0.0334 0.2225 0.5115 1.0000\n O O22 1.0000 0.5702 0.3775 0.6904 1.0000\n O O23 1.0000 0.4581 0.3380 0.5482 1.0000\n O O24 1.0000 0.1704 0.3623 0.7853 1.0000\n O O25 1.0000 0.0404 0.8227 0.6084 1.0000\n O O26 1.0000 0.7414 0.8707 0.8482 1.0000\n O O27 1.0000 0.6377 0.8297 0.7147 1.0000\n O O28 1.0000 0.1773 0.9596 0.8916 1.0000\n O O29 1.0000 0.0559 0.9441 0.7500 1.0000\n O O30 1.0000 0.6225 0.4298 0.8096 1.0000\n Ar Ar1 1.0000 0.1442 0.4761 0.5452 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 9 and 2 that are 1.4600 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 124.8139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.5000 0.0000 0.5000 1\n Nb Nb2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.8011 0.6989 0.0000 1\n O O5 1 0.6989 0.1989 0.0000 1\n O O6 1 0.3011 0.8011 0.0000 1\n O O7 1 0.1989 0.3011 0.0000 1\n O O8 1 0.0000 0.0000 0.5000 1\n O O9 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Nb2O6At\n_chemical_formula_sum \"Na2 Nb2 O6 At1\"\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.5000 0.5000 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8011 0.6989 0.0000 1.0000\n O O2 1.0000 0.6989 0.1989 0.0000 1.0000\n O O3 1.0000 0.3011 0.8011 0.0000 1.0000\n O O4 1.0000 0.1989 0.3011 0.0000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.5000 1.0000\n At At1 1.0000 0.5000 0.5000 0.1356 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 14 and 21 that are 0.6600 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_LaTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTaO4\n_chemical_formula_sum 'La4 Ta4 O16'\n_cell_volume 327.6511\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2275 0.3456 0.9021 1\n La La1 1 0.7275 0.6544 0.5979 1\n La La2 1 0.7725 0.6544 0.0979 1\n La La3 1 0.2725 0.3456 0.4021 1\n Ta Ta4 1 0.7339 0.1667 0.6964 1\n Ta Ta5 1 0.2339 0.8333 0.8036 1\n Ta Ta6 1 0.2661 0.8333 0.3036 1\n Ta Ta7 1 0.7661 0.1667 0.1964 1\n O O8 1 0.5100 0.3352 0.1359 1\n O O9 1 0.0100 0.6648 0.3641 1\n O O10 1 0.4900 0.6648 0.8641 1\n O O11 1 0.9900 0.3352 0.6359 1\n O O12 1 0.9837 0.3818 0.1685 1\n O O13 1 0.4837 0.6182 0.3315 1\n O O14 1 0.0163 0.6182 0.8315 1\n O O15 1 0.5163 0.3818 0.6685 1\n O O16 1 0.8366 0.1674 0.9474 1\n O O17 1 0.3366 0.8326 0.5526 1\n O O18 1 0.1634 0.8326 0.0526 1\n O O19 1 0.6634 0.1674 0.4474 1\n O O20 1 0.4167 0.0532 0.7913 1\n O O21 1 0.9167 0.9468 0.7087 1\n O O22 1 0.5833 0.9468 0.2087 1\n O O23 1 0.0833 0.0532 0.2913 1\n", + "output": "data_image0\n_chemical_formula_structural La4Ta4O16Sn\n_chemical_formula_sum \"La4 Ta4 O16 Sn1\"\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2275 0.3456 0.9021 1.0000\n La La2 1.0000 0.7275 0.6544 0.5979 1.0000\n La La3 1.0000 0.7725 0.6544 0.0979 1.0000\n La La4 1.0000 0.2725 0.3456 0.4021 1.0000\n Ta Ta1 1.0000 0.7339 0.1667 0.6964 1.0000\n Ta Ta2 1.0000 0.2339 0.8333 0.8036 1.0000\n Ta Ta3 1.0000 0.2661 0.8333 0.3036 1.0000\n Ta Ta4 1.0000 0.7661 0.1667 0.1964 1.0000\n O O1 1.0000 0.5100 0.3352 0.1359 1.0000\n O O2 1.0000 0.0100 0.6648 0.3641 1.0000\n O O3 1.0000 0.4900 0.6648 0.8641 1.0000\n O O4 1.0000 0.9900 0.3352 0.6359 1.0000\n O O5 1.0000 0.9837 0.3818 0.1685 1.0000\n O O6 1.0000 0.4837 0.6182 0.3315 1.0000\n O O7 1.0000 0.0163 0.6182 0.8315 1.0000\n O O8 1.0000 0.5163 0.3818 0.6685 1.0000\n O O9 1.0000 0.8366 0.1674 0.9474 1.0000\n O O10 1.0000 0.3366 0.8326 0.5526 1.0000\n O O11 1.0000 0.1634 0.8326 0.0526 1.0000\n O O12 1.0000 0.6634 0.1674 0.4474 1.0000\n O O13 1.0000 0.4167 0.0532 0.7913 1.0000\n O O14 1.0000 0.9167 0.9468 0.7087 1.0000\n O O15 1.0000 0.5833 0.9468 0.2087 1.0000\n O O16 1.0000 0.0833 0.0532 0.2913 1.0000\n Sn Sn1 1.0000 0.1218 0.6567 0.8171 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 46 and 47 that are 3.5600 Å from 46 in the cif file.", + "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe12 P12 O48'\n_cell_volume 1227.6156\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7927 0.8438 0.5946 1\n Fe Fe1 1 0.7094 0.4748 0.4230 1\n Fe Fe2 1 0.2906 0.5252 0.5770 1\n Fe Fe3 1 0.7073 0.8438 0.0946 1\n Fe Fe4 1 0.2886 0.8152 0.7614 1\n Fe Fe5 1 0.7114 0.1848 0.2386 1\n Fe Fe6 1 0.2114 0.8152 0.2614 1\n Fe Fe7 1 0.2073 0.1562 0.4054 1\n Fe Fe8 1 0.7886 0.1848 0.7386 1\n Fe Fe9 1 0.7906 0.4748 0.9230 1\n Fe Fe10 1 0.2927 0.1562 0.9054 1\n Fe Fe11 1 0.2094 0.5252 0.0770 1\n P P12 1 0.3281 0.8405 0.0906 1\n P P13 1 0.6660 0.8187 0.7649 1\n P P14 1 0.8281 0.1595 0.4094 1\n P P15 1 0.8304 0.5256 0.0808 1\n P P16 1 0.3340 0.1813 0.2351 1\n P P17 1 0.3304 0.4744 0.4192 1\n P P18 1 0.1696 0.4744 0.9192 1\n P P19 1 0.6719 0.1595 0.9094 1\n P P20 1 0.1719 0.8405 0.5906 1\n P P21 1 0.6696 0.5256 0.5808 1\n P P22 1 0.1660 0.1813 0.7351 1\n P P23 1 0.8340 0.8187 0.2649 1\n O O24 1 0.1645 0.1209 0.8309 1\n O O25 1 0.4984 0.3999 0.4431 1\n O O26 1 0.7377 0.9571 0.7798 1\n O O27 1 0.1588 0.6650 0.8518 1\n O O28 1 0.5029 0.2195 0.1995 1\n O O29 1 0.9971 0.2195 0.6995 1\n O O30 1 0.0054 0.8824 0.6096 1\n O O31 1 0.2341 0.3441 0.1883 1\n O O32 1 0.7341 0.6559 0.3117 1\n O O33 1 0.6588 0.3350 0.6482 1\n O O34 1 0.2484 0.0026 0.0201 1\n O O35 1 0.9946 0.1176 0.3905 1\n O O36 1 0.7373 0.6197 0.1176 1\n O O37 1 0.5016 0.6001 0.5569 1\n O O38 1 0.5054 0.1176 0.8904 1\n O O39 1 0.2435 0.4537 0.4984 1\n O O40 1 0.6645 0.8791 0.6691 1\n O O41 1 0.3412 0.6650 0.3518 1\n O O42 1 0.7623 0.9571 0.2798 1\n O O43 1 0.2270 0.7696 0.1715 1\n O O44 1 0.8412 0.3350 0.1482 1\n O O45 1 0.0016 0.3999 0.9431 1\n O O46 1 0.2623 0.0429 0.2202 1\n O O47 1 0.7270 0.2304 0.3285 1\n O O48 1 0.2516 0.0026 0.5201 1\n O O49 1 0.8400 0.2939 0.4375 1\n O O50 1 0.8355 0.8791 0.1691 1\n O O51 1 0.2565 0.4537 0.9984 1\n O O52 1 0.2373 0.3803 0.3824 1\n O O53 1 0.2730 0.7696 0.6715 1\n O O54 1 0.7484 0.9974 0.4799 1\n O O55 1 0.0029 0.7805 0.3005 1\n O O56 1 0.7565 0.5463 0.5016 1\n O O57 1 0.1600 0.7061 0.5625 1\n O O58 1 0.2659 0.3441 0.6883 1\n O O59 1 0.7627 0.6197 0.6176 1\n O O60 1 0.2377 0.0429 0.7202 1\n O O61 1 0.7516 0.9974 0.9799 1\n O O62 1 0.7659 0.6559 0.8117 1\n O O63 1 0.4946 0.8824 0.1095 1\n O O64 1 0.6600 0.2939 0.9375 1\n O O65 1 0.3355 0.1209 0.3309 1\n O O66 1 0.2627 0.3803 0.8824 1\n O O67 1 0.7730 0.2304 0.8285 1\n O O68 1 0.4971 0.7805 0.8005 1\n O O69 1 0.9984 0.6001 0.0569 1\n O O70 1 0.7435 0.5463 0.0016 1\n O O71 1 0.3400 0.7061 0.0625 1\n", + "output": "data_image0\n_chemical_formula_structural Fe12P12O48Am\n_chemical_formula_sum \"Fe12 P12 O48 Am1\"\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.7927 0.8438 0.5946 1.0000\n Fe Fe2 1.0000 0.7094 0.4748 0.4230 1.0000\n Fe Fe3 1.0000 0.2906 0.5252 0.5770 1.0000\n Fe Fe4 1.0000 0.7073 0.8438 0.0946 1.0000\n Fe Fe5 1.0000 0.2886 0.8152 0.7614 1.0000\n Fe Fe6 1.0000 0.7114 0.1848 0.2386 1.0000\n Fe Fe7 1.0000 0.2114 0.8152 0.2614 1.0000\n Fe Fe8 1.0000 0.2073 0.1562 0.4054 1.0000\n Fe Fe9 1.0000 0.7886 0.1848 0.7386 1.0000\n Fe Fe10 1.0000 0.7906 0.4748 0.9230 1.0000\n Fe Fe11 1.0000 0.2927 0.1562 0.9054 1.0000\n Fe Fe12 1.0000 0.2094 0.5252 0.0770 1.0000\n P P1 1.0000 0.3281 0.8405 0.0906 1.0000\n P P2 1.0000 0.6660 0.8187 0.7649 1.0000\n P P3 1.0000 0.8281 0.1595 0.4094 1.0000\n P P4 1.0000 0.8304 0.5256 0.0808 1.0000\n P P5 1.0000 0.3340 0.1813 0.2351 1.0000\n P P6 1.0000 0.3304 0.4744 0.4192 1.0000\n P P7 1.0000 0.1696 0.4744 0.9192 1.0000\n P P8 1.0000 0.6719 0.1595 0.9094 1.0000\n P P9 1.0000 0.1719 0.8405 0.5906 1.0000\n P P10 1.0000 0.6696 0.5256 0.5808 1.0000\n P P11 1.0000 0.1660 0.1813 0.7351 1.0000\n P P12 1.0000 0.8340 0.8187 0.2649 1.0000\n O O1 1.0000 0.1645 0.1209 0.8309 1.0000\n O O2 1.0000 0.4984 0.3999 0.4431 1.0000\n O O3 1.0000 0.7377 0.9571 0.7798 1.0000\n O O4 1.0000 0.1588 0.6650 0.8518 1.0000\n O O5 1.0000 0.5029 0.2195 0.1995 1.0000\n O O6 1.0000 0.9971 0.2195 0.6995 1.0000\n O O7 1.0000 0.0054 0.8824 0.6096 1.0000\n O O8 1.0000 0.2341 0.3441 0.1883 1.0000\n O O9 1.0000 0.7341 0.6559 0.3117 1.0000\n O O10 1.0000 0.6588 0.3350 0.6482 1.0000\n O O11 1.0000 0.2484 0.0026 0.0201 1.0000\n O O12 1.0000 0.9946 0.1176 0.3905 1.0000\n O O13 1.0000 0.7373 0.6197 0.1176 1.0000\n O O14 1.0000 0.5016 0.6001 0.5569 1.0000\n O O15 1.0000 0.5054 0.1176 0.8904 1.0000\n O O16 1.0000 0.2435 0.4537 0.4984 1.0000\n O O17 1.0000 0.6645 0.8791 0.6691 1.0000\n O O18 1.0000 0.3412 0.6650 0.3518 1.0000\n O O19 1.0000 0.7623 0.9571 0.2798 1.0000\n O O20 1.0000 0.2270 0.7696 0.1715 1.0000\n O O21 1.0000 0.8412 0.3350 0.1482 1.0000\n O O22 1.0000 0.0016 0.3999 0.9431 1.0000\n O O23 1.0000 0.2623 0.0429 0.2202 1.0000\n O O24 1.0000 0.7270 0.2304 0.3285 1.0000\n O O25 1.0000 0.2516 0.0026 0.5201 1.0000\n O O26 1.0000 0.8400 0.2939 0.4375 1.0000\n O O27 1.0000 0.8355 0.8791 0.1691 1.0000\n O O28 1.0000 0.2565 0.4537 0.9984 1.0000\n O O29 1.0000 0.2373 0.3803 0.3824 1.0000\n O O30 1.0000 0.2730 0.7696 0.6715 1.0000\n O O31 1.0000 0.7484 0.9974 0.4799 1.0000\n O O32 1.0000 0.0029 0.7805 0.3005 1.0000\n O O33 1.0000 0.7565 0.5463 0.5016 1.0000\n O O34 1.0000 0.1600 0.7061 0.5625 1.0000\n O O35 1.0000 0.2659 0.3441 0.6883 1.0000\n O O36 1.0000 0.7627 0.6197 0.6176 1.0000\n O O37 1.0000 0.2377 0.0429 0.7202 1.0000\n O O38 1.0000 0.7516 0.9974 0.9799 1.0000\n O O39 1.0000 0.7659 0.6559 0.8117 1.0000\n O O40 1.0000 0.4946 0.8824 0.1095 1.0000\n O O41 1.0000 0.6600 0.2939 0.9375 1.0000\n O O42 1.0000 0.3355 0.1209 0.3309 1.0000\n O O43 1.0000 0.2627 0.3803 0.8824 1.0000\n O O44 1.0000 0.7730 0.2304 0.8285 1.0000\n O O45 1.0000 0.4971 0.7805 0.8005 1.0000\n O O46 1.0000 0.9984 0.6001 0.0569 1.0000\n O O47 1.0000 0.7435 0.5463 0.0016 1.0000\n O O48 1.0000 0.3400 0.7061 0.0625 1.0000\n Am Am1 1.0000 0.5873 0.1741 0.2959 1.0000\n" + }, + { + "action_prompt": "Insert Re between atoms at indices 23 and 33 that are 5.3700 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_VFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeO4\n_chemical_formula_sum 'V6 Fe6 O24'\n_cell_volume 466.6736\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0055 0.9971 0.2571 1\n V V1 1 0.9945 0.0029 0.7429 1\n V V2 1 0.2001 0.6021 0.3427 1\n V V3 1 0.7999 0.3979 0.6573 1\n V V4 1 0.5220 0.3001 0.1264 1\n V V5 1 0.4780 0.6999 0.8736 1\n Fe Fe6 1 0.7571 0.6939 0.4116 1\n Fe Fe7 1 0.2429 0.3061 0.5884 1\n Fe Fe8 1 0.4664 0.8881 0.2109 1\n Fe Fe9 1 0.5336 0.1119 0.7891 1\n Fe Fe10 1 0.9737 0.3047 0.0142 1\n Fe Fe11 1 0.0263 0.6953 0.9858 1\n O O12 1 0.6464 0.4871 0.2520 1\n O O13 1 0.3536 0.5129 0.7480 1\n O O14 1 0.2546 0.4368 0.4271 1\n O O15 1 0.7454 0.5632 0.5729 1\n O O16 1 0.0531 0.7026 0.4266 1\n O O17 1 0.9469 0.2974 0.5734 1\n O O18 1 0.1608 0.0959 0.4313 1\n O O19 1 0.8392 0.9041 0.5687 1\n O O20 1 0.4515 0.7389 0.3599 1\n O O21 1 0.5485 0.2611 0.6401 1\n O O22 1 0.7615 0.8682 0.2630 1\n O O23 1 0.2385 0.1318 0.7370 1\n O O24 1 0.5252 0.1258 0.2166 1\n O O25 1 0.4748 0.8742 0.7834 1\n O O26 1 0.1506 0.8733 0.1767 1\n O O27 1 0.8494 0.1267 0.8233 1\n O O28 1 0.3574 0.7283 0.0189 1\n O O29 1 0.6426 0.2717 0.9811 1\n O O30 1 0.2633 0.2980 0.0365 1\n O O31 1 0.7367 0.7020 0.9635 1\n O O32 1 0.9506 0.1487 0.1527 1\n O O33 1 0.0494 0.8513 0.8473 1\n O O34 1 0.0548 0.5286 0.1476 1\n O O35 1 0.9452 0.4714 0.8524 1\n", + "output": "data_image0\n_chemical_formula_structural V6Fe6O24Re\n_chemical_formula_sum \"V6 Fe6 O24 Re1\"\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0055 0.9971 0.2571 1.0000\n V V2 1.0000 0.9945 0.0029 0.7429 1.0000\n V V3 1.0000 0.2001 0.6021 0.3427 1.0000\n V V4 1.0000 0.7999 0.3979 0.6573 1.0000\n V V5 1.0000 0.5220 0.3001 0.1264 1.0000\n V V6 1.0000 0.4780 0.6999 0.8736 1.0000\n Fe Fe1 1.0000 0.7571 0.6939 0.4116 1.0000\n Fe Fe2 1.0000 0.2429 0.3061 0.5884 1.0000\n Fe Fe3 1.0000 0.4664 0.8881 0.2109 1.0000\n Fe Fe4 1.0000 0.5336 0.1119 0.7891 1.0000\n Fe Fe5 1.0000 0.9737 0.3047 0.0142 1.0000\n Fe Fe6 1.0000 0.0263 0.6953 0.9858 1.0000\n O O1 1.0000 0.6464 0.4871 0.2520 1.0000\n O O2 1.0000 0.3536 0.5129 0.7480 1.0000\n O O3 1.0000 0.2546 0.4368 0.4271 1.0000\n O O4 1.0000 0.7454 0.5632 0.5729 1.0000\n O O5 1.0000 0.0531 0.7026 0.4266 1.0000\n O O6 1.0000 0.9469 0.2974 0.5734 1.0000\n O O7 1.0000 0.1608 0.0959 0.4313 1.0000\n O O8 1.0000 0.8392 0.9041 0.5687 1.0000\n O O9 1.0000 0.4515 0.7389 0.3599 1.0000\n O O10 1.0000 0.5485 0.2611 0.6401 1.0000\n O O11 1.0000 0.7615 0.8682 0.2630 1.0000\n O O12 1.0000 0.2385 0.1318 0.7370 1.0000\n O O13 1.0000 0.5252 0.1258 0.2166 1.0000\n O O14 1.0000 0.4748 0.8742 0.7834 1.0000\n O O15 1.0000 0.1506 0.8733 0.1767 1.0000\n O O16 1.0000 0.8494 0.1267 0.8233 1.0000\n O O17 1.0000 0.3574 0.7283 0.0189 1.0000\n O O18 1.0000 0.6426 0.2717 0.9811 1.0000\n O O19 1.0000 0.2633 0.2980 0.0365 1.0000\n O O20 1.0000 0.7367 0.7020 0.9635 1.0000\n O O21 1.0000 0.9506 0.1487 0.1527 1.0000\n O O22 1.0000 0.0494 0.8513 0.8473 1.0000\n O O23 1.0000 0.0548 0.5286 0.1476 1.0000\n O O24 1.0000 0.9452 0.4714 0.8524 1.0000\n Re Re1 1.0000 0.0748 0.7547 0.8325 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 62 and 59 that are 2.8500 Å from 62 in the cif file.", + "input": "# generated using pymatgen\ndata_VAs2H4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAs2H4O9\n_chemical_formula_sum 'V4 As8 H16 O36'\n_cell_volume 716.5287\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.1970 1\n V V1 1 0.5000 0.0000 0.3030 1\n V V2 1 0.5000 0.0000 0.8030 1\n V V3 1 0.0000 0.5000 0.6970 1\n As As4 1 0.2849 0.7151 0.2500 1\n As As5 1 0.2151 0.2151 0.2500 1\n As As6 1 0.7849 0.7849 0.2500 1\n As As7 1 0.7151 0.2849 0.2500 1\n As As8 1 0.2151 0.7849 0.7500 1\n As As9 1 0.2849 0.2849 0.7500 1\n As As10 1 0.7151 0.7151 0.7500 1\n As As11 1 0.7849 0.2151 0.7500 1\n H H12 1 0.4588 0.6720 0.0531 1\n H H13 1 0.1720 0.0412 0.0531 1\n H H14 1 0.8280 0.9588 0.0531 1\n H H15 1 0.5412 0.3280 0.0531 1\n H H16 1 0.0412 0.1720 0.4469 1\n H H17 1 0.9588 0.8280 0.4469 1\n H H18 1 0.6720 0.4588 0.4469 1\n H H19 1 0.3280 0.5412 0.4469 1\n H H20 1 0.0412 0.8280 0.9469 1\n H H21 1 0.3280 0.4588 0.9469 1\n H H22 1 0.6720 0.5412 0.9469 1\n H H23 1 0.9588 0.1720 0.9469 1\n H H24 1 0.4588 0.3280 0.5531 1\n H H25 1 0.5412 0.6720 0.5531 1\n H H26 1 0.8280 0.0412 0.5531 1\n H H27 1 0.1720 0.9588 0.5531 1\n O O28 1 0.3618 0.6340 0.0770 1\n O O29 1 0.1340 0.1382 0.0770 1\n O O30 1 0.8660 0.8618 0.0770 1\n O O31 1 0.6382 0.3660 0.0770 1\n O O32 1 0.1382 0.1340 0.4230 1\n O O33 1 0.8618 0.8660 0.4230 1\n O O34 1 0.6340 0.3618 0.4230 1\n O O35 1 0.3660 0.6382 0.4230 1\n O O36 1 0.1382 0.8660 0.9230 1\n O O37 1 0.3660 0.3618 0.9230 1\n O O38 1 0.6340 0.6382 0.9230 1\n O O39 1 0.8618 0.1340 0.9230 1\n O O40 1 0.3618 0.3660 0.5770 1\n O O41 1 0.6382 0.6340 0.5770 1\n O O42 1 0.8660 0.1382 0.5770 1\n O O43 1 0.1340 0.8618 0.5770 1\n O O44 1 0.1064 0.6830 0.2438 1\n O O45 1 0.1830 0.3936 0.2438 1\n O O46 1 0.8170 0.6064 0.2438 1\n O O47 1 0.8936 0.3170 0.2438 1\n O O48 1 0.3936 0.1830 0.2562 1\n O O49 1 0.6064 0.8170 0.2562 1\n O O50 1 0.6830 0.1064 0.2562 1\n O O51 1 0.3170 0.8936 0.2562 1\n O O52 1 0.3936 0.8170 0.7562 1\n O O53 1 0.3170 0.1064 0.7562 1\n O O54 1 0.6830 0.8936 0.7562 1\n O O55 1 0.6064 0.1830 0.7562 1\n O O56 1 0.1064 0.3170 0.7438 1\n O O57 1 0.8936 0.6830 0.7438 1\n O O58 1 0.8170 0.3936 0.7438 1\n O O59 1 0.1830 0.6064 0.7438 1\n O O60 1 0.0000 0.5000 0.9971 1\n O O61 1 0.5000 0.0000 0.5029 1\n O O62 1 0.5000 0.0000 0.0029 1\n O O63 1 0.0000 0.5000 0.4971 1\n", + "output": "data_image0\n_chemical_formula_structural V4As8H16O36Pt\n_chemical_formula_sum \"V4 As8 H16 O36 Pt1\"\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.1970 1.0000\n V V2 1.0000 0.5000 0.0000 0.3030 1.0000\n V V3 1.0000 0.5000 0.0000 0.8030 1.0000\n V V4 1.0000 0.0000 0.5000 0.6970 1.0000\n As As1 1.0000 0.2849 0.7151 0.2500 1.0000\n As As2 1.0000 0.2151 0.2151 0.2500 1.0000\n As As3 1.0000 0.7849 0.7849 0.2500 1.0000\n As As4 1.0000 0.7151 0.2849 0.2500 1.0000\n As As5 1.0000 0.2151 0.7849 0.7500 1.0000\n As As6 1.0000 0.2849 0.2849 0.7500 1.0000\n As As7 1.0000 0.7151 0.7151 0.7500 1.0000\n As As8 1.0000 0.7849 0.2151 0.7500 1.0000\n H H1 1.0000 0.4588 0.6720 0.0531 1.0000\n H H2 1.0000 0.1720 0.0412 0.0531 1.0000\n H H3 1.0000 0.8280 0.9588 0.0531 1.0000\n H H4 1.0000 0.5412 0.3280 0.0531 1.0000\n H H5 1.0000 0.0412 0.1720 0.4469 1.0000\n H H6 1.0000 0.9588 0.8280 0.4469 1.0000\n H H7 1.0000 0.6720 0.4588 0.4469 1.0000\n H H8 1.0000 0.3280 0.5412 0.4469 1.0000\n H H9 1.0000 0.0412 0.8280 0.9469 1.0000\n H H10 1.0000 0.3280 0.4588 0.9469 1.0000\n H H11 1.0000 0.6720 0.5412 0.9469 1.0000\n H H12 1.0000 0.9588 0.1720 0.9469 1.0000\n H H13 1.0000 0.4588 0.3280 0.5531 1.0000\n H H14 1.0000 0.5412 0.6720 0.5531 1.0000\n H H15 1.0000 0.8280 0.0412 0.5531 1.0000\n H H16 1.0000 0.1720 0.9588 0.5531 1.0000\n O O1 1.0000 0.3618 0.6340 0.0770 1.0000\n O O2 1.0000 0.1340 0.1382 0.0770 1.0000\n O O3 1.0000 0.8660 0.8618 0.0770 1.0000\n O O4 1.0000 0.6382 0.3660 0.0770 1.0000\n O O5 1.0000 0.1382 0.1340 0.4230 1.0000\n O O6 1.0000 0.8618 0.8660 0.4230 1.0000\n O O7 1.0000 0.6340 0.3618 0.4230 1.0000\n O O8 1.0000 0.3660 0.6382 0.4230 1.0000\n O O9 1.0000 0.1382 0.8660 0.9230 1.0000\n O O10 1.0000 0.3660 0.3618 0.9230 1.0000\n O O11 1.0000 0.6340 0.6382 0.9230 1.0000\n O O12 1.0000 0.8618 0.1340 0.9230 1.0000\n O O13 1.0000 0.3618 0.3660 0.5770 1.0000\n O O14 1.0000 0.6382 0.6340 0.5770 1.0000\n O O15 1.0000 0.8660 0.1382 0.5770 1.0000\n O O16 1.0000 0.1340 0.8618 0.5770 1.0000\n O O17 1.0000 0.1064 0.6830 0.2438 1.0000\n O O18 1.0000 0.1830 0.3936 0.2438 1.0000\n O O19 1.0000 0.8170 0.6064 0.2438 1.0000\n O O20 1.0000 0.8936 0.3170 0.2438 1.0000\n O O21 1.0000 0.3936 0.1830 0.2562 1.0000\n O O22 1.0000 0.6064 0.8170 0.2562 1.0000\n O O23 1.0000 0.6830 0.1064 0.2562 1.0000\n O O24 1.0000 0.3170 0.8936 0.2562 1.0000\n O O25 1.0000 0.3936 0.8170 0.7562 1.0000\n O O26 1.0000 0.3170 0.1064 0.7562 1.0000\n O O27 1.0000 0.6830 0.8936 0.7562 1.0000\n O O28 1.0000 0.6064 0.1830 0.7562 1.0000\n O O29 1.0000 0.1064 0.3170 0.7438 1.0000\n O O30 1.0000 0.8936 0.6830 0.7438 1.0000\n O O31 1.0000 0.8170 0.3936 0.7438 1.0000\n O O32 1.0000 0.1830 0.6064 0.7438 1.0000\n O O33 1.0000 0.0000 0.5000 0.9971 1.0000\n O O34 1.0000 0.5000 0.0000 0.5029 1.0000\n O O35 1.0000 0.5000 0.0000 0.0029 1.0000\n O O36 1.0000 0.0000 0.5000 0.4971 1.0000\n Pt Pt1 1.0000 0.3978 0.1955 0.2417 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 6 and 11 that are 1.0000 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Co2PHO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2PHO5\n_chemical_formula_sum 'Co8 P4 H4 O20'\n_cell_volume 414.3378\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.3612 0.3696 1\n Co Co1 1 0.5000 0.6388 0.6304 1\n Co Co2 1 0.0000 0.8612 0.1304 1\n Co Co3 1 0.0000 0.1388 0.8696 1\n Co Co4 1 0.2549 0.5000 0.0000 1\n Co Co5 1 0.2451 0.0000 0.5000 1\n Co Co6 1 0.7451 0.5000 0.0000 1\n Co Co7 1 0.7549 0.0000 0.5000 1\n P P8 1 0.0000 0.2485 0.2408 1\n P P9 1 0.0000 0.7515 0.7592 1\n P P10 1 0.5000 0.7485 0.2592 1\n P P11 1 0.5000 0.2515 0.7408 1\n H H12 1 0.5000 0.2735 0.0817 1\n H H13 1 0.5000 0.7265 0.9183 1\n H H14 1 0.0000 0.7735 0.4183 1\n H H15 1 0.0000 0.2265 0.5817 1\n O O16 1 0.0000 0.1095 0.1130 1\n O O17 1 0.0000 0.8905 0.8870 1\n O O18 1 0.5000 0.6095 0.3870 1\n O O19 1 0.5000 0.3905 0.6130 1\n O O20 1 0.0000 0.4135 0.1468 1\n O O21 1 0.0000 0.5865 0.8532 1\n O O22 1 0.5000 0.9135 0.3532 1\n O O23 1 0.5000 0.0865 0.6468 1\n O O24 1 0.2087 0.2334 0.3485 1\n O O25 1 0.2087 0.7666 0.6515 1\n O O26 1 0.2913 0.7334 0.1515 1\n O O27 1 0.2913 0.2666 0.8485 1\n O O28 1 0.7913 0.7666 0.6515 1\n O O29 1 0.7913 0.2334 0.3485 1\n O O30 1 0.7087 0.2666 0.8485 1\n O O31 1 0.7087 0.7334 0.1515 1\n O O32 1 0.5000 0.3847 0.1244 1\n O O33 1 0.5000 0.6153 0.8756 1\n O O34 1 0.0000 0.8847 0.3756 1\n O O35 1 0.0000 0.1153 0.6244 1\n", + "output": "data_image0\n_chemical_formula_structural Co8P4H4O20Pa\n_chemical_formula_sum \"Co8 P4 H4 O20 Pa1\"\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5000 0.3612 0.3696 1.0000\n Co Co2 1.0000 0.5000 0.6388 0.6304 1.0000\n Co Co3 1.0000 0.0000 0.8612 0.1304 1.0000\n Co Co4 1.0000 0.0000 0.1388 0.8696 1.0000\n Co Co5 1.0000 0.2549 0.5000 0.0000 1.0000\n Co Co6 1.0000 0.2451 0.0000 0.5000 1.0000\n Co Co7 1.0000 0.7451 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.7549 0.0000 0.5000 1.0000\n P P1 1.0000 0.0000 0.2485 0.2408 1.0000\n P P2 1.0000 0.0000 0.7515 0.7592 1.0000\n P P3 1.0000 0.5000 0.7485 0.2592 1.0000\n P P4 1.0000 0.5000 0.2515 0.7408 1.0000\n H H1 1.0000 0.5000 0.2735 0.0817 1.0000\n H H2 1.0000 0.5000 0.7265 0.9183 1.0000\n H H3 1.0000 0.0000 0.7735 0.4183 1.0000\n H H4 1.0000 0.0000 0.2265 0.5817 1.0000\n O O1 1.0000 0.0000 0.1095 0.1130 1.0000\n O O2 1.0000 0.0000 0.8905 0.8870 1.0000\n O O3 1.0000 0.5000 0.6095 0.3870 1.0000\n O O4 1.0000 0.5000 0.3905 0.6130 1.0000\n O O5 1.0000 0.0000 0.4135 0.1468 1.0000\n O O6 1.0000 0.0000 0.5865 0.8532 1.0000\n O O7 1.0000 0.5000 0.9135 0.3532 1.0000\n O O8 1.0000 0.5000 0.0865 0.6468 1.0000\n O O9 1.0000 0.2087 0.2334 0.3485 1.0000\n O O10 1.0000 0.2087 0.7666 0.6515 1.0000\n O O11 1.0000 0.2913 0.7334 0.1515 1.0000\n O O12 1.0000 0.2913 0.2666 0.8485 1.0000\n O O13 1.0000 0.7913 0.7666 0.6515 1.0000\n O O14 1.0000 0.7913 0.2334 0.3485 1.0000\n O O15 1.0000 0.7087 0.2666 0.8485 1.0000\n O O16 1.0000 0.7087 0.7334 0.1515 1.0000\n O O17 1.0000 0.5000 0.3847 0.1244 1.0000\n O O18 1.0000 0.5000 0.6153 0.8756 1.0000\n O O19 1.0000 0.0000 0.8847 0.3756 1.0000\n O O20 1.0000 0.0000 0.1153 0.6244 1.0000\n Pa Pa1 1.0000 0.7086 0.4630 0.1103 1.0000\n" + }, + { + "action_prompt": "Insert Rg between atoms at indices 0 and 5 that are 1.1700 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_TiAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsRh\n_chemical_formula_sum 'Ti4 As4 Rh4'\n_cell_volume 179.7522\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7500 0.0316 0.3181 1\n Ti Ti1 1 0.2500 0.9684 0.6819 1\n Ti Ti2 1 0.2500 0.4684 0.8181 1\n Ti Ti3 1 0.7500 0.5316 0.1819 1\n As As4 1 0.2500 0.2511 0.1217 1\n As As5 1 0.7500 0.7489 0.8783 1\n As As6 1 0.2500 0.7511 0.3783 1\n As As7 1 0.7500 0.2489 0.6217 1\n Rh Rh8 1 0.7500 0.1430 0.9357 1\n Rh Rh9 1 0.2500 0.8570 0.0643 1\n Rh Rh10 1 0.2500 0.3570 0.4357 1\n Rh Rh11 1 0.7500 0.6430 0.5643 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4As4Rh4Rg\n_chemical_formula_sum \"Ti4 As4 Rh4 Rg1\"\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7500 0.0316 0.3181 1.0000\n Ti Ti2 1.0000 0.2500 0.9684 0.6819 1.0000\n Ti Ti3 1.0000 0.2500 0.4684 0.8181 1.0000\n Ti Ti4 1.0000 0.7500 0.5316 0.1819 1.0000\n As As1 1.0000 0.2500 0.2511 0.1217 1.0000\n As As2 1.0000 0.7500 0.7489 0.8783 1.0000\n As As3 1.0000 0.2500 0.7511 0.3783 1.0000\n As As4 1.0000 0.7500 0.2489 0.6217 1.0000\n Rh Rh1 1.0000 0.7500 0.1430 0.9357 1.0000\n Rh Rh2 1.0000 0.2500 0.8570 0.0643 1.0000\n Rh Rh3 1.0000 0.2500 0.3570 0.4357 1.0000\n Rh Rh4 1.0000 0.7500 0.6430 0.5643 1.0000\n Rg Rg1 1.0000 0.7500 0.1679 0.4245 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 23 and 1 that are 3.1100 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Zr3V3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3V3C\n_chemical_formula_sum 'Zr12 V12 C4'\n_cell_volume 459.8555\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1910 0.8090 0.1910 1\n Zr Zr1 1 0.4410 0.0590 0.0590 1\n Zr Zr2 1 0.0590 0.4410 0.4410 1\n Zr Zr3 1 0.4410 0.0590 0.4410 1\n Zr Zr4 1 0.0590 0.0590 0.4410 1\n Zr Zr5 1 0.4410 0.4410 0.0590 1\n Zr Zr6 1 0.1910 0.1910 0.8090 1\n Zr Zr7 1 0.8090 0.1910 0.1910 1\n Zr Zr8 1 0.1910 0.8090 0.8090 1\n Zr Zr9 1 0.8090 0.8090 0.1910 1\n Zr Zr10 1 0.0590 0.4410 0.0590 1\n Zr Zr11 1 0.8090 0.1910 0.8090 1\n V V12 1 0.6250 0.6250 0.6250 1\n V V13 1 0.1250 0.6250 0.6250 1\n V V14 1 0.6250 0.1250 0.6250 1\n V V15 1 0.6250 0.6250 0.1250 1\n V V16 1 0.8261 0.8261 0.8261 1\n V V17 1 0.7284 0.4239 0.4239 1\n V V18 1 0.4239 0.7284 0.4239 1\n V V19 1 0.4239 0.4239 0.7284 1\n V V20 1 0.8261 0.5216 0.8261 1\n V V21 1 0.8261 0.8261 0.5216 1\n V V22 1 0.5216 0.8261 0.8261 1\n V V23 1 0.4239 0.4239 0.4239 1\n C C24 1 0.1250 0.1250 0.1250 1\n C C25 1 0.6250 0.1250 0.1250 1\n C C26 1 0.1250 0.6250 0.1250 1\n C C27 1 0.1250 0.1250 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Zr12V12C4Sn\n_chemical_formula_sum \"Zr12 V12 C4 Sn1\"\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.1910 0.8090 0.1910 1.0000\n Zr Zr2 1.0000 0.4410 0.0590 0.0590 1.0000\n Zr Zr3 1.0000 0.0590 0.4410 0.4410 1.0000\n Zr Zr4 1.0000 0.4410 0.0590 0.4410 1.0000\n Zr Zr5 1.0000 0.0590 0.0590 0.4410 1.0000\n Zr Zr6 1.0000 0.4410 0.4410 0.0590 1.0000\n Zr Zr7 1.0000 0.1910 0.1910 0.8090 1.0000\n Zr Zr8 1.0000 0.8090 0.1910 0.1910 1.0000\n Zr Zr9 1.0000 0.1910 0.8090 0.8090 1.0000\n Zr Zr10 1.0000 0.8090 0.8090 0.1910 1.0000\n Zr Zr11 1.0000 0.0590 0.4410 0.0590 1.0000\n Zr Zr12 1.0000 0.8090 0.1910 0.8090 1.0000\n V V1 1.0000 0.6250 0.6250 0.6250 1.0000\n V V2 1.0000 0.1250 0.6250 0.6250 1.0000\n V V3 1.0000 0.6250 0.1250 0.6250 1.0000\n V V4 1.0000 0.6250 0.6250 0.1250 1.0000\n V V5 1.0000 0.8261 0.8261 0.8261 1.0000\n V V6 1.0000 0.7284 0.4239 0.4239 1.0000\n V V7 1.0000 0.4239 0.7284 0.4239 1.0000\n V V8 1.0000 0.4239 0.4239 0.7284 1.0000\n V V9 1.0000 0.8261 0.5216 0.8261 1.0000\n V V10 1.0000 0.8261 0.8261 0.5216 1.0000\n V V11 1.0000 0.5216 0.8261 0.8261 1.0000\n V V12 1.0000 0.4239 0.4239 0.4239 1.0000\n C C1 1.0000 0.1250 0.1250 0.1250 1.0000\n C C2 1.0000 0.6250 0.1250 0.1250 1.0000\n C C3 1.0000 0.1250 0.6250 0.1250 1.0000\n C C4 1.0000 0.1250 0.1250 0.6250 1.0000\n Sn Sn1 1.0000 0.4338 0.2132 0.2132 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 9 and 2 that are 1.9000 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr2 Co2 O6'\n_cell_volume 117.2806\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.5000 0.7500 1\n Sr Sr1 1 0.2500 0.5000 0.2500 1\n Co Co2 1 0.5000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2500 0.0000 0.2500 1\n O O5 1 0.7500 0.0000 0.7500 1\n O O6 1 0.2500 0.5000 0.7500 1\n O O7 1 0.7500 0.5000 0.2500 1\n O O8 1 0.2500 0.0000 0.7500 1\n O O9 1 0.7500 0.0000 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2Co2O6P\n_chemical_formula_sum \"Sr2 Co2 O6 P1\"\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.5000 0.7500 1.0000\n Sr Sr2 1.0000 0.2500 0.5000 0.2500 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2500 0.0000 0.2500 1.0000\n O O2 1.0000 0.7500 0.0000 0.7500 1.0000\n O O3 1.0000 0.2500 0.5000 0.7500 1.0000\n O O4 1.0000 0.7500 0.5000 0.2500 1.0000\n O O5 1.0000 0.2500 1.0000 0.7500 1.0000\n O O6 1.0000 0.7500 0.0000 0.2500 1.0000\n P P1 1.0000 0.6406 0.5622 0.3594 1.0000\n" + }, + { + "action_prompt": "Insert Li between atoms at indices 13 and 1 that are 5.2200 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_SrSm2Nb2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSm2Nb2O9\n_chemical_formula_sum 'Sr2 Sm4 Nb4 O18'\n_cell_volume 401.6176\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2478 0.2478 0.8753 1\n Sr Sr1 1 0.7522 0.7522 0.3753 1\n Sm Sm2 1 0.9892 0.5795 0.5138 1\n Sm Sm3 1 0.0108 0.4205 0.0138 1\n Sm Sm4 1 0.4205 0.0108 0.0138 1\n Sm Sm5 1 0.5795 0.9892 0.5138 1\n Nb Nb6 1 0.1624 0.3302 0.3903 1\n Nb Nb7 1 0.8376 0.6698 0.8903 1\n Nb Nb8 1 0.6698 0.8376 0.8903 1\n Nb Nb9 1 0.3302 0.1624 0.3903 1\n O O10 1 0.3110 0.3110 0.4166 1\n O O11 1 0.6890 0.6890 0.9166 1\n O O12 1 0.9849 0.2945 0.3873 1\n O O13 1 0.0151 0.7055 0.8873 1\n O O14 1 0.7055 0.0151 0.8873 1\n O O15 1 0.2945 0.9849 0.3873 1\n O O16 1 0.2547 0.7370 0.7555 1\n O O17 1 0.7453 0.2630 0.2555 1\n O O18 1 0.2630 0.7453 0.2555 1\n O O19 1 0.7370 0.2547 0.7555 1\n O O20 1 0.9141 0.0425 0.6367 1\n O O21 1 0.0859 0.9575 0.1367 1\n O O22 1 0.9575 0.0859 0.1367 1\n O O23 1 0.0425 0.9141 0.6367 1\n O O24 1 0.5652 0.3841 0.6853 1\n O O25 1 0.4348 0.6159 0.1853 1\n O O26 1 0.6159 0.4348 0.1853 1\n O O27 1 0.3841 0.5652 0.6853 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2Sm4Nb4O18Li\n_chemical_formula_sum \"Sr2 Sm4 Nb4 O18 Li1\"\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2478 0.2478 0.8753 1.0000\n Sr Sr2 1.0000 0.7522 0.7522 0.3753 1.0000\n Sm Sm1 1.0000 0.9892 0.5795 0.5138 1.0000\n Sm Sm2 1.0000 0.0108 0.4205 0.0138 1.0000\n Sm Sm3 1.0000 0.4205 0.0108 0.0138 1.0000\n Sm Sm4 1.0000 0.5795 0.9892 0.5138 1.0000\n Nb Nb1 1.0000 0.1624 0.3302 0.3903 1.0000\n Nb Nb2 1.0000 0.8376 0.6698 0.8903 1.0000\n Nb Nb3 1.0000 0.6698 0.8376 0.8903 1.0000\n Nb Nb4 1.0000 0.3302 0.1624 0.3903 1.0000\n O O1 1.0000 0.3110 0.3110 0.4166 1.0000\n O O2 1.0000 0.6890 0.6890 0.9166 1.0000\n O O3 1.0000 0.9849 0.2945 0.3873 1.0000\n O O4 1.0000 0.0151 0.7055 0.8873 1.0000\n O O5 1.0000 0.7055 0.0151 0.8873 1.0000\n O O6 1.0000 0.2945 0.9849 0.3873 1.0000\n O O7 1.0000 0.2547 0.7370 0.7555 1.0000\n O O8 1.0000 0.7453 0.2630 0.2555 1.0000\n O O9 1.0000 0.2630 0.7453 0.2555 1.0000\n O O10 1.0000 0.7370 0.2547 0.7555 1.0000\n O O11 1.0000 0.9141 0.0425 0.6367 1.0000\n O O12 1.0000 0.0859 0.9575 0.1367 1.0000\n O O13 1.0000 0.9575 0.0859 0.1367 1.0000\n O O14 1.0000 0.0425 0.9141 0.6367 1.0000\n O O15 1.0000 0.5652 0.3841 0.6853 1.0000\n O O16 1.0000 0.4348 0.6159 0.1853 1.0000\n O O17 1.0000 0.6159 0.4348 0.1853 1.0000\n O O18 1.0000 0.3841 0.5652 0.6853 1.0000\n Li Li1 1.0000 0.4219 0.7313 0.6047 1.0000\n" + }, + { + "action_prompt": "Insert Pm between atoms at indices 8 and 13 that are 5.5800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2Co9O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Co9O14\n_chemical_formula_sum 'Ba2 Co9 O14'\n_cell_volume 268.7962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8839 0.8839 0.8839 1\n Ba Ba1 1 0.1161 0.1161 0.1161 1\n Co Co2 1 0.2322 0.2322 0.2322 1\n Co Co3 1 0.7678 0.7678 0.7678 1\n Co Co4 1 0.5872 0.5872 0.5872 1\n Co Co5 1 0.4128 0.4128 0.4128 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Co Co7 1 -0.0000 0.5000 0.5000 1\n Co Co8 1 0.5000 -0.0000 0.5000 1\n Co Co9 1 0.5000 0.5000 -0.0000 1\n Co Co10 1 -0.0000 -0.0000 -0.0000 1\n O O11 1 0.3952 0.8425 0.3952 1\n O O12 1 0.3952 0.3952 0.8425 1\n O O13 1 0.8425 0.3952 0.3952 1\n O O14 1 0.6048 0.6048 0.1575 1\n O O15 1 0.1575 0.6048 0.6048 1\n O O16 1 0.6048 0.1575 0.6048 1\n O O17 1 0.2990 0.2990 0.2990 1\n O O18 1 0.7010 0.7010 0.7010 1\n O O19 1 0.7832 0.7832 0.3222 1\n O O20 1 0.3222 0.7832 0.7832 1\n O O21 1 0.7832 0.3222 0.7832 1\n O O22 1 0.6778 0.2168 0.2168 1\n O O23 1 0.2168 0.2168 0.6778 1\n O O24 1 0.2168 0.6778 0.2168 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Co9O14Pm\n_chemical_formula_sum \"Ba2 Co9 O14 Pm1\"\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8839 0.8839 0.8839 1.0000\n Ba Ba2 1.0000 0.1161 0.1161 0.1161 1.0000\n Co Co1 1.0000 0.2322 0.2322 0.2322 1.0000\n Co Co2 1.0000 0.7678 0.7678 0.7678 1.0000\n Co Co3 1.0000 0.5872 0.5872 0.5872 1.0000\n Co Co4 1.0000 0.4128 0.4128 0.4128 1.0000\n Co Co5 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co7 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co8 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co9 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3952 0.8425 0.3952 1.0000\n O O2 1.0000 0.3952 0.3952 0.8425 1.0000\n O O3 1.0000 0.8425 0.3952 0.3952 1.0000\n O O4 1.0000 0.6048 0.6048 0.1575 1.0000\n O O5 1.0000 0.1575 0.6048 0.6048 1.0000\n O O6 1.0000 0.6048 0.1575 0.6048 1.0000\n O O7 1.0000 0.2990 0.2990 0.2990 1.0000\n O O8 1.0000 0.7010 0.7010 0.7010 1.0000\n O O9 1.0000 0.7832 0.7832 0.3222 1.0000\n O O10 1.0000 0.3222 0.7832 0.7832 1.0000\n O O11 1.0000 0.7832 0.3222 0.7832 1.0000\n O O12 1.0000 0.6778 0.2168 0.2168 1.0000\n O O13 1.0000 0.2168 0.2168 0.6778 1.0000\n O O14 1.0000 0.2168 0.6778 0.2168 1.0000\n Pm Pm1 1.0000 0.8050 0.3520 0.4067 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 4 and 10 that are 9.3600 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Cd4GeS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd4GeS6\n_chemical_formula_sum 'Cd8 Ge2 S12'\n_cell_volume 544.6409\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.2687 0.6713 0.2998 1\n Cd Cd1 1 0.6713 0.2687 0.7998 1\n Cd Cd2 1 0.7569 0.9127 0.1444 1\n Cd Cd3 1 0.9127 0.7569 0.6444 1\n Cd Cd4 1 0.5441 0.7660 0.9525 1\n Cd Cd5 1 0.7660 0.5441 0.4525 1\n Cd Cd6 1 0.0727 0.2860 0.1427 1\n Cd Cd7 1 0.2860 0.0727 0.6427 1\n Ge Ge8 1 0.1315 0.6771 0.8900 1\n Ge Ge9 1 0.6771 0.1315 0.3900 1\n S S10 1 0.7091 0.2460 0.2048 1\n S S11 1 0.2460 0.7091 0.7048 1\n S S12 1 0.5608 0.0102 0.7588 1\n S S13 1 0.0102 0.5608 0.2588 1\n S S14 1 0.9976 0.9542 0.4408 1\n S S15 1 0.9542 0.9976 0.9408 1\n S S16 1 0.9542 0.4808 0.9470 1\n S S17 1 0.4808 0.9542 0.4470 1\n S S18 1 0.4305 0.4743 0.9659 1\n S S19 1 0.4743 0.4305 0.4659 1\n S S20 1 0.4039 0.9136 0.1374 1\n S S21 1 0.9136 0.4039 0.6374 1\n", + "output": "data_image0\n_chemical_formula_structural Cd8Ge2S12Nd\n_chemical_formula_sum \"Cd8 Ge2 S12 Nd1\"\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.2687 0.6713 0.2998 1.0000\n Cd Cd2 1.0000 0.6713 0.2687 0.7998 1.0000\n Cd Cd3 1.0000 0.7569 0.9127 0.1444 1.0000\n Cd Cd4 1.0000 0.9127 0.7569 0.6444 1.0000\n Cd Cd5 1.0000 0.5441 0.7660 0.9525 1.0000\n Cd Cd6 1.0000 0.7660 0.5441 0.4525 1.0000\n Cd Cd7 1.0000 0.0727 0.2860 0.1427 1.0000\n Cd Cd8 1.0000 0.2860 0.0727 0.6427 1.0000\n Ge Ge1 1.0000 0.1315 0.6771 0.8900 1.0000\n Ge Ge2 1.0000 0.6771 0.1315 0.3900 1.0000\n S S1 1.0000 0.7091 0.2460 0.2048 1.0000\n S S2 1.0000 0.2460 0.7091 0.7048 1.0000\n S S3 1.0000 0.5608 0.0102 0.7588 1.0000\n S S4 1.0000 0.0102 0.5608 0.2588 1.0000\n S S5 1.0000 0.9976 0.9542 0.4408 1.0000\n S S6 1.0000 0.9542 0.9976 0.9408 1.0000\n S S7 1.0000 0.9542 0.4808 0.9470 1.0000\n S S8 1.0000 0.4808 0.9542 0.4470 1.0000\n S S9 1.0000 0.4305 0.4743 0.9659 1.0000\n S S10 1.0000 0.4743 0.4305 0.4659 1.0000\n S S11 1.0000 0.4039 0.9136 0.1374 1.0000\n S S12 1.0000 0.9136 0.4039 0.6374 1.0000\n Nd Nd1 1.0000 0.6877 0.3133 0.3016 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 34 and 59 that are 6.7500 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_Tb2TiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2TiO5\n_chemical_formula_sum 'Tb16 Ti8 O40'\n_cell_volume 869.0711\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0228 0.4496 0.9961 1\n Tb Tb1 1 0.4987 0.9768 0.0127 1\n Tb Tb2 1 0.2980 0.2932 0.1757 1\n Tb Tb3 1 0.6651 0.1609 0.3304 1\n Tb Tb4 1 0.9955 0.5006 0.4792 1\n Tb Tb5 1 0.5370 0.4488 0.0006 1\n Tb Tb6 1 0.1966 0.7051 0.3241 1\n Tb Tb7 1 0.4896 0.5140 0.4902 1\n Tb Tb8 1 0.8130 0.8005 0.1778 1\n Tb Tb9 1 0.0253 0.9643 0.4970 1\n Tb Tb10 1 0.3411 0.8560 0.6625 1\n Tb Tb11 1 0.6504 0.1703 0.8356 1\n Tb Tb12 1 0.8444 0.3356 0.6637 1\n Tb Tb13 1 0.1506 0.1629 0.8258 1\n Tb Tb14 1 0.6678 0.6374 0.8366 1\n Tb Tb15 1 0.1754 0.6534 0.8146 1\n Ti Ti16 1 0.9532 0.9939 0.9905 1\n Ti Ti17 1 0.3385 0.7681 0.1369 1\n Ti Ti18 1 0.5586 0.9553 0.5156 1\n Ti Ti19 1 0.8250 0.3478 0.1798 1\n Ti Ti20 1 0.6616 0.6678 0.3394 1\n Ti Ti21 1 0.1639 0.1730 0.3491 1\n Ti Ti22 1 0.3110 0.3310 0.6579 1\n Ti Ti23 1 0.8636 0.8188 0.6656 1\n O O24 1 0.2504 0.8290 0.0429 1\n O O25 1 0.7033 0.5682 0.2398 1\n O O26 1 0.4635 0.9453 0.1424 1\n O O27 1 0.0653 0.1855 0.2285 1\n O O28 1 0.8726 0.8343 0.0499 1\n O O29 1 0.3221 0.2989 0.3028 1\n O O30 1 0.9346 0.4264 0.3643 1\n O O31 1 0.9639 0.4784 0.1281 1\n O O32 1 0.0861 0.3959 0.5911 1\n O O33 1 0.6907 0.1661 0.2027 1\n O O34 1 0.3320 0.3280 0.0544 1\n O O35 1 0.8138 0.8162 0.3065 1\n O O36 1 0.5497 0.5254 0.1198 1\n O O37 1 0.1759 0.6514 0.4493 1\n O O38 1 0.8335 0.8002 0.5460 1\n O O39 1 0.5296 0.4910 0.3639 1\n O O40 1 0.1676 0.6978 0.1995 1\n O O41 1 0.9479 0.0190 0.6214 1\n O O42 1 0.8140 0.3249 0.7860 1\n O O43 1 0.6276 0.1458 0.4656 1\n O O44 1 0.0204 0.9447 0.8901 1\n O O45 1 0.3901 0.8816 0.3237 1\n O O46 1 0.8846 0.2450 0.0323 1\n O O47 1 0.9985 0.0233 0.3705 1\n O O48 1 0.3532 0.8286 0.5395 1\n O O49 1 0.2210 0.1600 0.4495 1\n O O50 1 0.5110 0.4143 0.6125 1\n O O51 1 0.4646 0.4946 0.8806 1\n O O52 1 0.1685 0.1715 0.7014 1\n O O53 1 0.6661 0.6672 0.9599 1\n O O54 1 0.3584 0.8328 0.7862 1\n O O55 1 0.0071 0.5039 0.8686 1\n O O56 1 0.1402 0.6435 0.6866 1\n O O57 1 0.6582 0.6999 0.4486 1\n O O58 1 0.7030 0.6746 0.6752 1\n O O59 1 0.8044 0.8925 0.7636 1\n O O60 1 0.2573 0.1459 0.9369 1\n O O61 1 0.4889 0.0591 0.6107 1\n O O62 1 0.6678 0.1284 0.9559 1\n O O63 1 0.3790 0.3093 0.7620 1\n", + "output": "data_image0\n_chemical_formula_structural Tb16Ti8O40Sm\n_chemical_formula_sum \"Tb16 Ti8 O40 Sm1\"\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0228 0.4496 0.9961 1.0000\n Tb Tb2 1.0000 0.4987 0.9768 0.0127 1.0000\n Tb Tb3 1.0000 0.2980 0.2932 0.1757 1.0000\n Tb Tb4 1.0000 0.6651 0.1609 0.3304 1.0000\n Tb Tb5 1.0000 0.9955 0.5006 0.4792 1.0000\n Tb Tb6 1.0000 0.5370 0.4488 0.0006 1.0000\n Tb Tb7 1.0000 0.1966 0.7051 0.3241 1.0000\n Tb Tb8 1.0000 0.4896 0.5140 0.4902 1.0000\n Tb Tb9 1.0000 0.8130 0.8005 0.1778 1.0000\n Tb Tb10 1.0000 0.0253 0.9643 0.4970 1.0000\n Tb Tb11 1.0000 0.3411 0.8560 0.6625 1.0000\n Tb Tb12 1.0000 0.6504 0.1703 0.8356 1.0000\n Tb Tb13 1.0000 0.8444 0.3356 0.6637 1.0000\n Tb Tb14 1.0000 0.1506 0.1629 0.8258 1.0000\n Tb Tb15 1.0000 0.6678 0.6374 0.8366 1.0000\n Tb Tb16 1.0000 0.1754 0.6534 0.8146 1.0000\n Ti Ti1 1.0000 0.9532 0.9939 0.9905 1.0000\n Ti Ti2 1.0000 0.3385 0.7681 0.1369 1.0000\n Ti Ti3 1.0000 0.5586 0.9553 0.5156 1.0000\n Ti Ti4 1.0000 0.8250 0.3478 0.1798 1.0000\n Ti Ti5 1.0000 0.6616 0.6678 0.3394 1.0000\n Ti Ti6 1.0000 0.1639 0.1730 0.3491 1.0000\n Ti Ti7 1.0000 0.3110 0.3310 0.6579 1.0000\n Ti Ti8 1.0000 0.8636 0.8188 0.6656 1.0000\n O O1 1.0000 0.2504 0.8290 0.0429 1.0000\n O O2 1.0000 0.7033 0.5682 0.2398 1.0000\n O O3 1.0000 0.4635 0.9453 0.1424 1.0000\n O O4 1.0000 0.0653 0.1855 0.2285 1.0000\n O O5 1.0000 0.8726 0.8343 0.0499 1.0000\n O O6 1.0000 0.3221 0.2989 0.3028 1.0000\n O O7 1.0000 0.9346 0.4264 0.3643 1.0000\n O O8 1.0000 0.9639 0.4784 0.1281 1.0000\n O O9 1.0000 0.0861 0.3959 0.5911 1.0000\n O O10 1.0000 0.6907 0.1661 0.2027 1.0000\n O O11 1.0000 0.3320 0.3280 0.0544 1.0000\n O O12 1.0000 0.8138 0.8162 0.3065 1.0000\n O O13 1.0000 0.5497 0.5254 0.1198 1.0000\n O O14 1.0000 0.1759 0.6514 0.4493 1.0000\n O O15 1.0000 0.8335 0.8002 0.5460 1.0000\n O O16 1.0000 0.5296 0.4910 0.3639 1.0000\n O O17 1.0000 0.1676 0.6978 0.1995 1.0000\n O O18 1.0000 0.9479 0.0190 0.6214 1.0000\n O O19 1.0000 0.8140 0.3249 0.7860 1.0000\n O O20 1.0000 0.6276 0.1458 0.4656 1.0000\n O O21 1.0000 0.0204 0.9447 0.8901 1.0000\n O O22 1.0000 0.3901 0.8816 0.3237 1.0000\n O O23 1.0000 0.8846 0.2450 0.0323 1.0000\n O O24 1.0000 0.9985 0.0233 0.3705 1.0000\n O O25 1.0000 0.3532 0.8286 0.5395 1.0000\n O O26 1.0000 0.2210 0.1600 0.4495 1.0000\n O O27 1.0000 0.5110 0.4143 0.6125 1.0000\n O O28 1.0000 0.4646 0.4946 0.8806 1.0000\n O O29 1.0000 0.1685 0.1715 0.7014 1.0000\n O O30 1.0000 0.6661 0.6672 0.9599 1.0000\n O O31 1.0000 0.3584 0.8328 0.7862 1.0000\n O O32 1.0000 0.0071 0.5039 0.8686 1.0000\n O O33 1.0000 0.1402 0.6435 0.6866 1.0000\n O O34 1.0000 0.6582 0.6999 0.4486 1.0000\n O O35 1.0000 0.7030 0.6746 0.6752 1.0000\n O O36 1.0000 0.8044 0.8925 0.7636 1.0000\n O O37 1.0000 0.2573 0.1459 0.9369 1.0000\n O O38 1.0000 0.4889 0.0591 0.6107 1.0000\n O O39 1.0000 0.6678 0.1284 0.9559 1.0000\n O O40 1.0000 0.3790 0.3093 0.7620 1.0000\n Sm Sm1 1.0000 0.5484 0.5866 0.3792 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 37 and 20 that are 6.3500 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_Ta2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2CuO6\n_chemical_formula_sum 'Ta16 Cu8 O48'\n_cell_volume 875.1354\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2511 0.2558 0.3745 1\n Ta Ta1 1 0.2511 0.2558 0.6255 1\n Ta Ta2 1 0.2555 0.2488 0.8763 1\n Ta Ta3 1 0.7489 0.2558 0.6255 1\n Ta Ta4 1 0.7445 0.2488 0.1237 1\n Ta Ta5 1 0.2555 0.2488 0.1237 1\n Ta Ta6 1 0.7489 0.2558 0.3745 1\n Ta Ta7 1 0.7445 0.2488 0.8763 1\n Ta Ta8 1 0.2511 0.7442 0.6255 1\n Ta Ta9 1 0.2555 0.7512 0.1237 1\n Ta Ta10 1 0.7489 0.7442 0.3745 1\n Ta Ta11 1 0.7489 0.7442 0.6255 1\n Ta Ta12 1 0.2511 0.7442 0.3745 1\n Ta Ta13 1 0.7445 0.7512 0.8763 1\n Ta Ta14 1 0.7445 0.7512 0.1237 1\n Ta Ta15 1 0.2555 0.7512 0.8763 1\n Cu Cu16 1 0.0000 0.0000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.2520 1\n Cu Cu18 1 0.5000 0.0000 0.5000 1\n Cu Cu19 1 0.5000 0.0000 0.7480 1\n Cu Cu20 1 0.0000 0.0000 0.0000 1\n Cu Cu21 1 0.0000 0.5000 0.2488 1\n Cu Cu22 1 0.0000 0.5000 0.7512 1\n Cu Cu23 1 0.0000 0.5000 0.0000 1\n O O24 1 0.6950 0.0000 0.3387 1\n O O25 1 0.6950 0.0000 0.6613 1\n O O26 1 0.6909 0.0000 0.8401 1\n O O27 1 0.3091 0.0000 0.8401 1\n O O28 1 0.6909 0.0000 0.1599 1\n O O29 1 0.0000 0.1814 0.5940 1\n O O30 1 0.0000 0.1814 0.4060 1\n O O31 1 0.0000 0.1780 0.0963 1\n O O32 1 0.0000 0.1780 0.9037 1\n O O33 1 0.6865 0.1851 0.5000 1\n O O34 1 0.3135 0.1851 0.5000 1\n O O35 1 0.7005 0.2049 0.0000 1\n O O36 1 0.2995 0.2049 0.0000 1\n O O37 1 0.8193 0.3102 0.2494 1\n O O38 1 0.8193 0.3102 0.7506 1\n O O39 1 0.1807 0.3102 0.2494 1\n O O40 1 0.1807 0.3102 0.7506 1\n O O41 1 0.5000 0.2968 0.3524 1\n O O42 1 0.5000 0.3070 0.8530 1\n O O43 1 0.5000 0.2968 0.6476 1\n O O44 1 0.5000 0.3070 0.1470 1\n O O45 1 0.7938 0.5000 0.4031 1\n O O46 1 0.8153 0.5000 0.9068 1\n O O47 1 0.7938 0.5000 0.5969 1\n O O48 1 0.2062 0.5000 0.4031 1\n O O49 1 0.2062 0.5000 0.5969 1\n O O50 1 0.8153 0.5000 0.0932 1\n O O51 1 0.1847 0.5000 0.9068 1\n O O52 1 0.1847 0.5000 0.0932 1\n O O53 1 0.5000 0.7032 0.3524 1\n O O54 1 0.5000 0.7032 0.6476 1\n O O55 1 0.5000 0.6930 0.8530 1\n O O56 1 0.5000 0.6930 0.1470 1\n O O57 1 0.8193 0.6898 0.2494 1\n O O58 1 0.1807 0.6898 0.2494 1\n O O59 1 0.8193 0.6898 0.7506 1\n O O60 1 0.1807 0.6898 0.7506 1\n O O61 1 0.6865 0.8149 0.5000 1\n O O62 1 0.3135 0.8149 0.5000 1\n O O63 1 0.7005 0.7951 0.0000 1\n O O64 1 0.2995 0.7951 0.0000 1\n O O65 1 0.0000 0.8186 0.4060 1\n O O66 1 0.0000 0.8186 0.5940 1\n O O67 1 0.0000 0.8220 0.0963 1\n O O68 1 0.0000 0.8220 0.9037 1\n O O69 1 0.3050 0.0000 0.3387 1\n O O70 1 0.3050 0.0000 0.6613 1\n O O71 1 0.3091 0.0000 0.1599 1\n", + "output": "data_image0\n_chemical_formula_structural Ta16Cu8O48La\n_chemical_formula_sum \"Ta16 Cu8 O48 La1\"\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2511 0.2558 0.3745 1.0000\n Ta Ta2 1.0000 0.2511 0.2558 0.6255 1.0000\n Ta Ta3 1.0000 0.2555 0.2488 0.8763 1.0000\n Ta Ta4 1.0000 0.7489 0.2558 0.6255 1.0000\n Ta Ta5 1.0000 0.7445 0.2488 0.1237 1.0000\n Ta Ta6 1.0000 0.2555 0.2488 0.1237 1.0000\n Ta Ta7 1.0000 0.7489 0.2558 0.3745 1.0000\n Ta Ta8 1.0000 0.7445 0.2488 0.8763 1.0000\n Ta Ta9 1.0000 0.2511 0.7442 0.6255 1.0000\n Ta Ta10 1.0000 0.2555 0.7512 0.1237 1.0000\n Ta Ta11 1.0000 0.7489 0.7442 0.3745 1.0000\n Ta Ta12 1.0000 0.7489 0.7442 0.6255 1.0000\n Ta Ta13 1.0000 0.2511 0.7442 0.3745 1.0000\n Ta Ta14 1.0000 0.7445 0.7512 0.8763 1.0000\n Ta Ta15 1.0000 0.7445 0.7512 0.1237 1.0000\n Ta Ta16 1.0000 0.2555 0.7512 0.8763 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.5000 0.0000 0.2520 1.0000\n Cu Cu3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.0000 0.7480 1.0000\n Cu Cu5 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.5000 0.2488 1.0000\n Cu Cu7 1.0000 0.0000 0.5000 0.7512 1.0000\n Cu Cu8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6950 0.0000 0.3387 1.0000\n O O2 1.0000 0.6950 0.0000 0.6613 1.0000\n O O3 1.0000 0.6909 0.0000 0.8401 1.0000\n O O4 1.0000 0.3091 0.0000 0.8401 1.0000\n O O5 1.0000 0.6909 0.0000 0.1599 1.0000\n O O6 1.0000 0.0000 0.1814 0.5940 1.0000\n O O7 1.0000 0.0000 0.1814 0.4060 1.0000\n O O8 1.0000 0.0000 0.1780 0.0963 1.0000\n O O9 1.0000 0.0000 0.1780 0.9037 1.0000\n O O10 1.0000 0.6865 0.1851 0.5000 1.0000\n O O11 1.0000 0.3135 0.1851 0.5000 1.0000\n O O12 1.0000 0.7005 0.2049 0.0000 1.0000\n O O13 1.0000 0.2995 0.2049 0.0000 1.0000\n O O14 1.0000 0.8193 0.3102 0.2494 1.0000\n O O15 1.0000 0.8193 0.3102 0.7506 1.0000\n O O16 1.0000 0.1807 0.3102 0.2494 1.0000\n O O17 1.0000 0.1807 0.3102 0.7506 1.0000\n O O18 1.0000 0.5000 0.2968 0.3524 1.0000\n O O19 1.0000 0.5000 0.3070 0.8530 1.0000\n O O20 1.0000 0.5000 0.2968 0.6476 1.0000\n O O21 1.0000 0.5000 0.3070 0.1470 1.0000\n O O22 1.0000 0.7938 0.5000 0.4031 1.0000\n O O23 1.0000 0.8153 0.5000 0.9068 1.0000\n O O24 1.0000 0.7938 0.5000 0.5969 1.0000\n O O25 1.0000 0.2062 0.5000 0.4031 1.0000\n O O26 1.0000 0.2062 0.5000 0.5969 1.0000\n O O27 1.0000 0.8153 0.5000 0.0932 1.0000\n O O28 1.0000 0.1847 0.5000 0.9068 1.0000\n O O29 1.0000 0.1847 0.5000 0.0932 1.0000\n O O30 1.0000 0.5000 0.7032 0.3524 1.0000\n O O31 1.0000 0.5000 0.7032 0.6476 1.0000\n O O32 1.0000 0.5000 0.6930 0.8530 1.0000\n O O33 1.0000 0.5000 0.6930 0.1470 1.0000\n O O34 1.0000 0.8193 0.6898 0.2494 1.0000\n O O35 1.0000 0.1807 0.6898 0.2494 1.0000\n O O36 1.0000 0.8193 0.6898 0.7506 1.0000\n O O37 1.0000 0.1807 0.6898 0.7506 1.0000\n O O38 1.0000 0.6865 0.8149 0.5000 1.0000\n O O39 1.0000 0.3135 0.8149 0.5000 1.0000\n O O40 1.0000 0.7005 0.7951 0.0000 1.0000\n O O41 1.0000 0.2995 0.7951 0.0000 1.0000\n O O42 1.0000 0.0000 0.8186 0.4060 1.0000\n O O43 1.0000 0.0000 0.8186 0.5940 1.0000\n O O44 1.0000 0.0000 0.8220 0.0963 1.0000\n O O45 1.0000 0.0000 0.8220 0.9037 1.0000\n O O46 1.0000 0.3050 0.0000 0.3387 1.0000\n O O47 1.0000 0.3050 0.0000 0.6613 1.0000\n O O48 1.0000 0.3091 0.0000 0.1599 1.0000\n La La1 1.0000 0.1386 0.0525 0.0422 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 39 and 33 that are 4.7600 Å from 39 in the cif file.", + "input": "# generated using pymatgen\ndata_SrTb2Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTb2Fe2O7\n_chemical_formula_sum 'Sr4 Tb8 Fe8 O28'\n_cell_volume 613.2004\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2593 0.2593 0.0000 1\n Sr Sr1 1 0.2407 0.7593 0.5000 1\n Sr Sr2 1 0.7593 0.2407 0.5000 1\n Sr Sr3 1 0.7407 0.7407 0.0000 1\n Tb Tb4 1 0.2772 0.2772 0.1834 1\n Tb Tb5 1 0.2228 0.7772 0.6834 1\n Tb Tb6 1 0.7772 0.2228 0.6834 1\n Tb Tb7 1 0.7772 0.2228 0.3166 1\n Tb Tb8 1 0.2228 0.7772 0.3166 1\n Tb Tb9 1 0.7228 0.7228 0.1834 1\n Tb Tb10 1 0.2772 0.2772 0.8166 1\n Tb Tb11 1 0.7228 0.7228 0.8166 1\n Fe Fe12 1 0.2583 0.2583 0.3991 1\n Fe Fe13 1 0.2417 0.7583 0.8991 1\n Fe Fe14 1 0.7583 0.2417 0.8991 1\n Fe Fe15 1 0.7583 0.2417 0.1009 1\n Fe Fe16 1 0.2417 0.7583 0.1009 1\n Fe Fe17 1 0.7417 0.7417 0.3991 1\n Fe Fe18 1 0.2583 0.2583 0.6009 1\n Fe Fe19 1 0.7417 0.7417 0.6009 1\n O O20 1 0.7049 0.7049 0.5000 1\n O O21 1 0.7951 0.2049 0.0000 1\n O O22 1 0.2049 0.7951 0.0000 1\n O O23 1 0.2951 0.2951 0.5000 1\n O O24 1 0.1856 0.1856 0.2896 1\n O O25 1 0.3144 0.6856 0.7896 1\n O O26 1 0.6856 0.3144 0.7896 1\n O O27 1 0.6856 0.3144 0.2104 1\n O O28 1 0.3144 0.6856 0.2104 1\n O O29 1 0.8144 0.8144 0.2896 1\n O O30 1 0.1856 0.1856 0.7104 1\n O O31 1 0.8144 0.8144 0.7104 1\n O O32 1 0.0000 0.5000 0.1125 1\n O O33 1 0.0000 0.5000 0.6125 1\n O O34 1 0.5000 0.0000 0.3875 1\n O O35 1 0.5000 0.0000 0.8875 1\n O O36 1 0.0000 0.5000 0.8875 1\n O O37 1 0.0000 0.5000 0.3875 1\n O O38 1 0.5000 0.0000 0.6125 1\n O O39 1 0.5000 0.0000 0.1125 1\n O O40 1 0.0000 0.0000 0.1311 1\n O O41 1 0.5000 0.5000 0.6311 1\n O O42 1 0.5000 0.5000 0.3689 1\n O O43 1 0.0000 0.0000 0.8689 1\n O O44 1 0.0000 0.0000 0.4098 1\n O O45 1 0.5000 0.5000 0.9098 1\n O O46 1 0.5000 0.5000 0.0902 1\n O O47 1 0.0000 0.0000 0.5902 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Tb8Fe8O28Se\n_chemical_formula_sum \"Sr4 Tb8 Fe8 O28 Se1\"\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2593 0.2593 0.0000 1.0000\n Sr Sr2 1.0000 0.2407 0.7593 0.5000 1.0000\n Sr Sr3 1.0000 0.7593 0.2407 0.5000 1.0000\n Sr Sr4 1.0000 0.7407 0.7407 0.0000 1.0000\n Tb Tb1 1.0000 0.2772 0.2772 0.1834 1.0000\n Tb Tb2 1.0000 0.2228 0.7772 0.6834 1.0000\n Tb Tb3 1.0000 0.7772 0.2228 0.6834 1.0000\n Tb Tb4 1.0000 0.7772 0.2228 0.3166 1.0000\n Tb Tb5 1.0000 0.2228 0.7772 0.3166 1.0000\n Tb Tb6 1.0000 0.7228 0.7228 0.1834 1.0000\n Tb Tb7 1.0000 0.2772 0.2772 0.8166 1.0000\n Tb Tb8 1.0000 0.7228 0.7228 0.8166 1.0000\n Fe Fe1 1.0000 0.2583 0.2583 0.3991 1.0000\n Fe Fe2 1.0000 0.2417 0.7583 0.8991 1.0000\n Fe Fe3 1.0000 0.7583 0.2417 0.8991 1.0000\n Fe Fe4 1.0000 0.7583 0.2417 0.1009 1.0000\n Fe Fe5 1.0000 0.2417 0.7583 0.1009 1.0000\n Fe Fe6 1.0000 0.7417 0.7417 0.3991 1.0000\n Fe Fe7 1.0000 0.2583 0.2583 0.6009 1.0000\n Fe Fe8 1.0000 0.7417 0.7417 0.6009 1.0000\n O O1 1.0000 0.7049 0.7049 0.5000 1.0000\n O O2 1.0000 0.7951 0.2049 0.0000 1.0000\n O O3 1.0000 0.2049 0.7951 0.0000 1.0000\n O O4 1.0000 0.2951 0.2951 0.5000 1.0000\n O O5 1.0000 0.1856 0.1856 0.2896 1.0000\n O O6 1.0000 0.3144 0.6856 0.7896 1.0000\n O O7 1.0000 0.6856 0.3144 0.7896 1.0000\n O O8 1.0000 0.6856 0.3144 0.2104 1.0000\n O O9 1.0000 0.3144 0.6856 0.2104 1.0000\n O O10 1.0000 0.8144 0.8144 0.2896 1.0000\n O O11 1.0000 0.1856 0.1856 0.7104 1.0000\n O O12 1.0000 0.8144 0.8144 0.7104 1.0000\n O O13 1.0000 0.0000 0.5000 0.1125 1.0000\n O O14 1.0000 0.0000 0.5000 0.6125 1.0000\n O O15 1.0000 0.5000 0.0000 0.3875 1.0000\n O O16 1.0000 0.5000 0.0000 0.8875 1.0000\n O O17 1.0000 0.0000 0.5000 0.8875 1.0000\n O O18 1.0000 0.0000 0.5000 0.3875 1.0000\n O O19 1.0000 0.5000 0.0000 0.6125 1.0000\n O O20 1.0000 0.5000 0.0000 0.1125 1.0000\n O O21 1.0000 0.0000 0.0000 0.1311 1.0000\n O O22 1.0000 0.5000 0.5000 0.6311 1.0000\n O O23 1.0000 0.5000 0.5000 0.3689 1.0000\n O O24 1.0000 0.0000 0.0000 0.8689 1.0000\n O O25 1.0000 0.0000 0.0000 0.4098 1.0000\n O O26 1.0000 0.5000 0.5000 0.9098 1.0000\n O O27 1.0000 0.5000 0.5000 0.0902 1.0000\n O O28 1.0000 0.0000 0.0000 0.5902 1.0000\n Se Se1 1.0000 0.2749 0.2251 0.3376 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 8 and 7 that are 4.9900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_S3(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S3(NO7)2\n_chemical_formula_sum 'S6 N4 O28'\n_cell_volume 506.7023\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.7257 0.2744 0.7624 1\n S S1 1 0.2744 0.7257 0.2624 1\n S S2 1 0.8251 0.4676 0.6195 1\n S S3 1 0.4676 0.8251 0.1195 1\n S S4 1 0.5328 0.1745 0.7721 1\n S S5 1 0.1745 0.5328 0.2721 1\n N N6 1 0.3079 0.9956 0.6233 1\n N N7 1 0.9956 0.3079 0.1233 1\n N N8 1 0.0047 0.6917 0.7758 1\n N N9 1 0.6917 0.0047 0.2758 1\n O O10 1 0.6546 0.4680 0.6638 1\n O O11 1 0.4680 0.6546 0.1638 1\n O O12 1 0.5321 0.3451 0.7273 1\n O O13 1 0.3451 0.5321 0.2273 1\n O O14 1 0.6864 0.6799 0.5995 1\n O O15 1 0.6799 0.6864 0.0995 1\n O O16 1 0.3205 0.3130 0.7918 1\n O O17 1 0.3130 0.3205 0.2918 1\n O O18 1 0.9398 0.3609 0.4577 1\n O O19 1 0.3609 0.9398 0.9577 1\n O O20 1 0.6369 0.0611 0.6134 1\n O O21 1 0.0611 0.6369 0.1134 1\n O O22 1 0.9403 0.3620 0.7776 1\n O O23 1 0.3620 0.9403 0.2776 1\n O O24 1 0.6410 0.0580 0.9334 1\n O O25 1 0.0580 0.6410 0.4334 1\n O O26 1 0.7318 0.2684 0.9509 1\n O O27 1 0.2684 0.7318 0.4509 1\n O O28 1 0.8962 0.1039 0.6628 1\n O O29 1 0.1039 0.8962 0.1628 1\n O O30 1 0.2708 0.9151 0.6561 1\n O O31 1 0.9151 0.2708 0.1561 1\n O O32 1 0.0853 0.7286 0.7509 1\n O O33 1 0.7286 0.0853 0.2509 1\n O O34 1 0.3374 0.0830 0.5892 1\n O O35 1 0.0830 0.3374 0.0892 1\n O O36 1 0.9173 0.6622 0.7996 1\n O O37 1 0.6622 0.9173 0.2996 1\n", + "output": "data_image0\n_chemical_formula_structural S6N4O28Sm\n_chemical_formula_sum \"S6 N4 O28 Sm1\"\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1.0000 0.7257 0.2744 0.7624 1.0000\n S S2 1.0000 0.2744 0.7257 0.2624 1.0000\n S S3 1.0000 0.8251 0.4676 0.6195 1.0000\n S S4 1.0000 0.4676 0.8251 0.1195 1.0000\n S S5 1.0000 0.5328 0.1745 0.7721 1.0000\n S S6 1.0000 0.1745 0.5328 0.2721 1.0000\n N N1 1.0000 0.3079 0.9956 0.6233 1.0000\n N N2 1.0000 0.9956 0.3079 0.1233 1.0000\n N N3 1.0000 0.0047 0.6917 0.7758 1.0000\n N N4 1.0000 0.6917 0.0047 0.2758 1.0000\n O O1 1.0000 0.6546 0.4680 0.6638 1.0000\n O O2 1.0000 0.4680 0.6546 0.1638 1.0000\n O O3 1.0000 0.5321 0.3451 0.7273 1.0000\n O O4 1.0000 0.3451 0.5321 0.2273 1.0000\n O O5 1.0000 0.6864 0.6799 0.5995 1.0000\n O O6 1.0000 0.6799 0.6864 0.0995 1.0000\n O O7 1.0000 0.3205 0.3130 0.7918 1.0000\n O O8 1.0000 0.3130 0.3205 0.2918 1.0000\n O O9 1.0000 0.9398 0.3609 0.4577 1.0000\n O O10 1.0000 0.3609 0.9398 0.9577 1.0000\n O O11 1.0000 0.6369 0.0611 0.6134 1.0000\n O O12 1.0000 0.0611 0.6369 0.1134 1.0000\n O O13 1.0000 0.9403 0.3620 0.7776 1.0000\n O O14 1.0000 0.3620 0.9403 0.2776 1.0000\n O O15 1.0000 0.6410 0.0580 0.9334 1.0000\n O O16 1.0000 0.0580 0.6410 0.4334 1.0000\n O O17 1.0000 0.7318 0.2684 0.9509 1.0000\n O O18 1.0000 0.2684 0.7318 0.4509 1.0000\n O O19 1.0000 0.8962 0.1039 0.6628 1.0000\n O O20 1.0000 0.1039 0.8962 0.1628 1.0000\n O O21 1.0000 0.2708 0.9151 0.6561 1.0000\n O O22 1.0000 0.9151 0.2708 0.1561 1.0000\n O O23 1.0000 0.0853 0.7286 0.7509 1.0000\n O O24 1.0000 0.7286 0.0853 0.2509 1.0000\n O O25 1.0000 0.3374 0.0830 0.5892 1.0000\n O O26 1.0000 0.0830 0.3374 0.0892 1.0000\n O O27 1.0000 0.9173 0.6622 0.7996 1.0000\n O O28 1.0000 0.6622 0.9173 0.2996 1.0000\n Sm Sm1 1.0000 0.5918 0.4643 0.3892 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 13 and 4 that are 4.3600 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Pb5(IF4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb5(IF4)2\n_chemical_formula_sum 'Pb5 I2 F8'\n_cell_volume 317.4013\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.9940 0.9940 0.9940 1\n Pb Pb1 1 0.6113 0.6113 0.6113 1\n Pb Pb2 1 0.5227 0.5227 0.5227 1\n Pb Pb3 1 0.8067 0.8067 0.8067 1\n Pb Pb4 1 0.0802 0.0802 0.0802 1\n I I5 1 0.2399 0.2399 0.2399 1\n I I6 1 0.3758 0.3758 0.3758 1\n F F7 1 0.8534 0.8534 0.8534 1\n F F8 1 0.7583 0.7583 0.7583 1\n F F9 1 0.6600 0.6600 0.6600 1\n F F10 1 0.4810 0.4810 0.4810 1\n F F11 1 0.1203 0.1203 0.1203 1\n F F12 1 0.9525 0.9525 0.9525 1\n F F13 1 0.3070 0.3070 0.3070 1\n F F14 1 0.1708 0.1708 0.1708 1\n", + "output": "data_image0\n_chemical_formula_structural Pb5I2F8Nd\n_chemical_formula_sum \"Pb5 I2 F8 Nd1\"\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.9940 0.9940 0.9940 1.0000\n Pb Pb2 1.0000 0.6113 0.6113 0.6113 1.0000\n Pb Pb3 1.0000 0.5227 0.5227 0.5227 1.0000\n Pb Pb4 1.0000 0.8067 0.8067 0.8067 1.0000\n Pb Pb5 1.0000 0.0802 0.0802 0.0802 1.0000\n I I1 1.0000 0.2399 0.2399 0.2399 1.0000\n I I2 1.0000 0.3758 0.3758 0.3758 1.0000\n F F1 1.0000 0.8534 0.8534 0.8534 1.0000\n F F2 1.0000 0.7583 0.7583 0.7583 1.0000\n F F3 1.0000 0.6600 0.6600 0.6600 1.0000\n F F4 1.0000 0.4810 0.4810 0.4810 1.0000\n F F5 1.0000 0.1203 0.1203 0.1203 1.0000\n F F6 1.0000 0.9525 0.9525 0.9525 1.0000\n F F7 1.0000 0.3070 0.3070 0.3070 1.0000\n F F8 1.0000 0.1708 0.1708 0.1708 1.0000\n Nd Nd1 1.0000 0.2325 0.2325 0.2325 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 0 and 10 that are 4.0500 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi5IO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi5IO7\n_chemical_formula_sum 'Bi10 I2 O14'\n_cell_volume 498.4016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.7951 0.7951 0.3682 1\n Bi Bi1 1 0.2049 0.2049 0.6318 1\n Bi Bi2 1 0.3961 0.3961 0.1266 1\n Bi Bi3 1 0.6039 0.6039 0.8734 1\n Bi Bi4 1 0.4691 0.4691 0.3642 1\n Bi Bi5 1 0.5309 0.5309 0.6358 1\n Bi Bi6 1 0.1223 0.1223 0.4086 1\n Bi Bi7 1 0.8777 0.8777 0.5914 1\n Bi Bi8 1 0.7392 0.7392 0.1313 1\n Bi Bi9 1 0.2608 0.2608 0.8687 1\n I I10 1 0.9291 0.9291 0.8748 1\n I I11 1 0.0709 0.0709 0.1252 1\n O O12 1 0.1501 0.1501 0.8333 1\n O O13 1 0.8499 0.8499 0.1667 1\n O O14 1 0.6264 0.6264 0.7025 1\n O O15 1 0.3736 0.3736 0.2975 1\n O O16 1 0.2839 0.2839 0.1153 1\n O O17 1 0.7161 0.7161 0.8847 1\n O O18 1 0.9291 0.9291 0.4127 1\n O O19 1 0.0709 0.0709 0.5873 1\n O O20 1 0.2277 0.2277 0.4392 1\n O O21 1 0.7723 0.7723 0.5608 1\n O O22 1 0.3021 0.3021 0.7045 1\n O O23 1 0.6979 0.6979 0.2955 1\n O O24 1 0.4139 0.4139 0.5284 1\n O O25 1 0.5861 0.5861 0.4716 1\n", + "output": "data_image0\n_chemical_formula_structural Bi10I2O14N\n_chemical_formula_sum \"Bi10 I2 O14 N1\"\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.7951 0.7951 0.3682 1.0000\n Bi Bi2 1.0000 0.2049 0.2049 0.6318 1.0000\n Bi Bi3 1.0000 0.3961 0.3961 0.1266 1.0000\n Bi Bi4 1.0000 0.6039 0.6039 0.8734 1.0000\n Bi Bi5 1.0000 0.4691 0.4691 0.3642 1.0000\n Bi Bi6 1.0000 0.5309 0.5309 0.6358 1.0000\n Bi Bi7 1.0000 0.1223 0.1223 0.4086 1.0000\n Bi Bi8 1.0000 0.8777 0.8777 0.5914 1.0000\n Bi Bi9 1.0000 0.7392 0.7392 0.1313 1.0000\n Bi Bi10 1.0000 0.2608 0.2608 0.8687 1.0000\n I I1 1.0000 0.9291 0.9291 0.8748 1.0000\n I I2 1.0000 0.0709 0.0709 0.1252 1.0000\n O O1 1.0000 0.1501 0.1501 0.8333 1.0000\n O O2 1.0000 0.8499 0.8499 0.1667 1.0000\n O O3 1.0000 0.6264 0.6264 0.7025 1.0000\n O O4 1.0000 0.3736 0.3736 0.2975 1.0000\n O O5 1.0000 0.2839 0.2839 0.1153 1.0000\n O O6 1.0000 0.7161 0.7161 0.8847 1.0000\n O O7 1.0000 0.9291 0.9291 0.4127 1.0000\n O O8 1.0000 0.0709 0.0709 0.5873 1.0000\n O O9 1.0000 0.2277 0.2277 0.4392 1.0000\n O O10 1.0000 0.7723 0.7723 0.5608 1.0000\n O O11 1.0000 0.3021 0.3021 0.7045 1.0000\n O O12 1.0000 0.6979 0.6979 0.2955 1.0000\n O O13 1.0000 0.4139 0.4139 0.5284 1.0000\n O O14 1.0000 0.5861 0.5861 0.4716 1.0000\n N N1 1.0000 0.8648 0.8648 0.6317 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 0 and 16 that are 1.6300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Co3W3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W3N\n_chemical_formula_sum 'Co12 W12 N4'\n_cell_volume 337.3347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3316 0.0052 0.3316 1\n Co Co1 1 0.9184 0.9184 0.2448 1\n Co Co2 1 0.2448 0.9184 0.9184 1\n Co Co3 1 0.9184 0.9184 0.9184 1\n Co Co4 1 0.0052 0.3316 0.3316 1\n Co Co5 1 0.3316 0.3316 0.3316 1\n Co Co6 1 0.3316 0.3316 0.0052 1\n Co Co7 1 0.9184 0.2448 0.9184 1\n Co Co8 1 0.1250 0.6250 0.1250 1\n Co Co9 1 0.1250 0.1250 0.6250 1\n Co Co10 1 0.6250 0.1250 0.1250 1\n Co Co11 1 0.1250 0.1250 0.1250 1\n W W12 1 0.9542 0.9542 0.5458 1\n W W13 1 0.7042 0.2958 0.2958 1\n W W14 1 0.2958 0.7042 0.7042 1\n W W15 1 0.7042 0.7042 0.2958 1\n W W16 1 0.7042 0.2958 0.7042 1\n W W17 1 0.2958 0.7042 0.2958 1\n W W18 1 0.5458 0.9542 0.5458 1\n W W19 1 0.5458 0.9542 0.9542 1\n W W20 1 0.9542 0.5458 0.5458 1\n W W21 1 0.9542 0.5458 0.9542 1\n W W22 1 0.2958 0.2958 0.7042 1\n W W23 1 0.5458 0.5458 0.9542 1\n N N24 1 0.6250 0.1250 0.6250 1\n N N25 1 0.6250 0.6250 0.1250 1\n N N26 1 0.1250 0.6250 0.6250 1\n N N27 1 0.6250 0.6250 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Co12W12N4Ar\n_chemical_formula_sum \"Co12 W12 N4 Ar1\"\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3316 0.0052 0.3316 1.0000\n Co Co2 1.0000 0.9184 0.9184 0.2448 1.0000\n Co Co3 1.0000 0.2448 0.9184 0.9184 1.0000\n Co Co4 1.0000 0.9184 0.9184 0.9184 1.0000\n Co Co5 1.0000 0.0052 0.3316 0.3316 1.0000\n Co Co6 1.0000 0.3316 0.3316 0.3316 1.0000\n Co Co7 1.0000 0.3316 0.3316 0.0052 1.0000\n Co Co8 1.0000 0.9184 0.2448 0.9184 1.0000\n Co Co9 1.0000 0.1250 0.6250 0.1250 1.0000\n Co Co10 1.0000 0.1250 0.1250 0.6250 1.0000\n Co Co11 1.0000 0.6250 0.1250 0.1250 1.0000\n Co Co12 1.0000 0.1250 0.1250 0.1250 1.0000\n W W1 1.0000 0.9542 0.9542 0.5458 1.0000\n W W2 1.0000 0.7042 0.2958 0.2958 1.0000\n W W3 1.0000 0.2958 0.7042 0.7042 1.0000\n W W4 1.0000 0.7042 0.7042 0.2958 1.0000\n W W5 1.0000 0.7042 0.2958 0.7042 1.0000\n W W6 1.0000 0.2958 0.7042 0.2958 1.0000\n W W7 1.0000 0.5458 0.9542 0.5458 1.0000\n W W8 1.0000 0.5458 0.9542 0.9542 1.0000\n W W9 1.0000 0.9542 0.5458 0.5458 1.0000\n W W10 1.0000 0.9542 0.5458 0.9542 1.0000\n W W11 1.0000 0.2958 0.2958 0.7042 1.0000\n W W12 1.0000 0.5458 0.5458 0.9542 1.0000\n N N1 1.0000 0.6250 0.1250 0.6250 1.0000\n N N2 1.0000 0.6250 0.6250 0.1250 1.0000\n N N3 1.0000 0.1250 0.6250 0.6250 1.0000\n N N4 1.0000 0.6250 0.6250 0.6250 1.0000\n Ar Ar1 1.0000 0.4236 0.0769 0.4236 1.0000\n" + }, + { + "action_prompt": "Insert Ts between atoms at indices 23 and 19 that are 1.0400 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TeO3\n_chemical_formula_sum 'Na8 Te4 O12'\n_cell_volume 340.3834\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4122 0.7545 0.1405 1\n Na Na1 1 0.9122 0.2455 0.3595 1\n Na Na2 1 0.5878 0.2455 0.8595 1\n Na Na3 1 0.0878 0.7545 0.6405 1\n Na Na4 1 0.2455 0.2559 0.4048 1\n Na Na5 1 0.7455 0.7441 0.0952 1\n Na Na6 1 0.7545 0.7441 0.5952 1\n Na Na7 1 0.2545 0.2559 0.9048 1\n Te Te8 1 0.0819 0.7403 0.1652 1\n Te Te9 1 0.5819 0.2597 0.3348 1\n Te Te10 1 0.9181 0.2597 0.8348 1\n Te Te11 1 0.4181 0.7403 0.6652 1\n O O12 1 0.2167 0.7714 0.3540 1\n O O13 1 0.7167 0.2286 0.1460 1\n O O14 1 0.7833 0.2286 0.6460 1\n O O15 1 0.2833 0.7714 0.8540 1\n O O16 1 0.4363 0.2490 0.1641 1\n O O17 1 0.9363 0.7510 0.3359 1\n O O18 1 0.5637 0.7510 0.8359 1\n O O19 1 0.0637 0.2490 0.6641 1\n O O20 1 0.0945 0.3598 0.1487 1\n O O21 1 0.5945 0.6402 0.3513 1\n O O22 1 0.9055 0.6402 0.8513 1\n O O23 1 0.4055 0.3598 0.6487 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Te4O12Ts\n_chemical_formula_sum \"Na8 Te4 O12 Ts1\"\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4122 0.7545 0.1405 1.0000\n Na Na2 1.0000 0.9122 0.2455 0.3595 1.0000\n Na Na3 1.0000 0.5878 0.2455 0.8595 1.0000\n Na Na4 1.0000 0.0878 0.7545 0.6405 1.0000\n Na Na5 1.0000 0.2455 0.2559 0.4048 1.0000\n Na Na6 1.0000 0.7455 0.7441 0.0952 1.0000\n Na Na7 1.0000 0.7545 0.7441 0.5952 1.0000\n Na Na8 1.0000 0.2545 0.2559 0.9048 1.0000\n Te Te1 1.0000 0.0819 0.7403 0.1652 1.0000\n Te Te2 1.0000 0.5819 0.2597 0.3348 1.0000\n Te Te3 1.0000 0.9181 0.2597 0.8348 1.0000\n Te Te4 1.0000 0.4181 0.7403 0.6652 1.0000\n O O1 1.0000 0.2167 0.7714 0.3540 1.0000\n O O2 1.0000 0.7167 0.2286 0.1460 1.0000\n O O3 1.0000 0.7833 0.2286 0.6460 1.0000\n O O4 1.0000 0.2833 0.7714 0.8540 1.0000\n O O5 1.0000 0.4363 0.2490 0.1641 1.0000\n O O6 1.0000 0.9363 0.7510 0.3359 1.0000\n O O7 1.0000 0.5637 0.7510 0.8359 1.0000\n O O8 1.0000 0.0637 0.2490 0.6641 1.0000\n O O9 1.0000 0.0945 0.3598 0.1487 1.0000\n O O10 1.0000 0.5945 0.6402 0.3513 1.0000\n O O11 1.0000 0.9055 0.6402 0.8513 1.0000\n O O12 1.0000 0.4055 0.3598 0.6487 1.0000\n Ts Ts1 1.0000 0.3042 0.3270 0.6533 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 10 and 2 that are 0.9800 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr2Co3Ge5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Co3Ge5\n_chemical_formula_sum 'Pr4 Co6 Ge10'\n_cell_volume 348.3162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.1285 0.8667 0.2618 1\n Pr Pr1 1 0.8715 0.1333 0.7382 1\n Pr Pr2 1 0.3952 0.6333 0.7618 1\n Pr Pr3 1 0.6048 0.3667 0.2382 1\n Co Co4 1 0.7447 0.6356 0.1090 1\n Co Co5 1 0.2553 0.3644 0.8910 1\n Co Co6 1 0.4734 0.8644 0.6090 1\n Co Co7 1 0.5266 0.1356 0.3910 1\n Co Co8 1 0.0000 0.7500 0.7500 1\n Co Co9 1 0.0000 0.2500 0.2500 1\n Ge Ge10 1 0.7641 0.5141 0.7500 1\n Ge Ge11 1 0.2359 0.9859 0.7500 1\n Ge Ge12 1 0.2359 0.4859 0.2500 1\n Ge Ge13 1 0.7641 0.0141 0.2500 1\n Ge Ge14 1 0.9427 0.5986 0.3441 1\n Ge Ge15 1 0.0573 0.4014 0.6559 1\n Ge Ge16 1 0.7455 0.9014 0.8441 1\n Ge Ge17 1 0.2545 0.0986 0.1559 1\n Ge Ge18 1 0.5000 0.7500 0.2500 1\n Ge Ge19 1 0.5000 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Co6Ge10N\n_chemical_formula_sum \"Pr4 Co6 Ge10 N1\"\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.1285 0.8667 0.2618 1.0000\n Pr Pr2 1.0000 0.8715 0.1333 0.7382 1.0000\n Pr Pr3 1.0000 0.3952 0.6333 0.7618 1.0000\n Pr Pr4 1.0000 0.6048 0.3667 0.2382 1.0000\n Co Co1 1.0000 0.7447 0.6356 0.1090 1.0000\n Co Co2 1.0000 0.2553 0.3644 0.8910 1.0000\n Co Co3 1.0000 0.4734 0.8644 0.6090 1.0000\n Co Co4 1.0000 0.5266 0.1356 0.3910 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.2500 0.2500 1.0000\n Ge Ge1 1.0000 0.7641 0.5141 0.7500 1.0000\n Ge Ge2 1.0000 0.2359 0.9859 0.7500 1.0000\n Ge Ge3 1.0000 0.2359 0.4859 0.2500 1.0000\n Ge Ge4 1.0000 0.7641 0.0141 0.2500 1.0000\n Ge Ge5 1.0000 0.9427 0.5986 0.3441 1.0000\n Ge Ge6 1.0000 0.0573 0.4014 0.6559 1.0000\n Ge Ge7 1.0000 0.7455 0.9014 0.8441 1.0000\n Ge Ge8 1.0000 0.2545 0.0986 0.1559 1.0000\n Ge Ge9 1.0000 0.5000 0.7500 0.2500 1.0000\n Ge Ge10 1.0000 0.5000 0.2500 0.7500 1.0000\n N N1 1.0000 0.6501 0.5509 0.7537 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 8 and 15 that are 3.3900 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu6 Mo6 O24'\n_cell_volume 535.0786\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5470 0.6999 0.4872 1\n Cu Cu1 1 0.7483 0.3008 0.0888 1\n Cu Cu2 1 0.2517 0.6992 0.9112 1\n Cu Cu3 1 0.9671 0.8929 0.7418 1\n Cu Cu4 1 0.0329 0.1071 0.2582 1\n Cu Cu5 1 0.4530 0.3001 0.5128 1\n Mo Mo6 1 0.9977 0.2792 0.6093 1\n Mo Mo7 1 0.4949 0.9722 0.7506 1\n Mo Mo8 1 0.6955 0.5884 0.8429 1\n Mo Mo9 1 0.0023 0.7208 0.3907 1\n Mo Mo10 1 0.5051 0.0278 0.2494 1\n Mo Mo11 1 0.3045 0.4116 0.1571 1\n O O12 1 0.5675 0.8856 0.3583 1\n O O13 1 0.5584 0.5002 0.6582 1\n O O14 1 0.9889 0.8986 0.3092 1\n O O15 1 0.4325 0.1144 0.6417 1\n O O16 1 0.6566 0.0806 0.9167 1\n O O17 1 0.6624 0.8507 0.6829 1\n O O18 1 0.7464 0.4308 0.9386 1\n O O19 1 0.7519 0.1433 0.2255 1\n O O20 1 0.9036 0.5510 0.2546 1\n O O21 1 0.2481 0.8567 0.7745 1\n O O22 1 0.0964 0.4490 0.7454 1\n O O23 1 0.8454 0.7081 0.5125 1\n O O24 1 0.0111 0.1014 0.6908 1\n O O25 1 0.3434 0.9194 0.0833 1\n O O26 1 0.2536 0.5692 0.0614 1\n O O27 1 0.4611 0.3029 0.0829 1\n O O28 1 0.2734 0.7273 0.4933 1\n O O29 1 0.5389 0.6971 0.9171 1\n O O30 1 0.7266 0.2727 0.5067 1\n O O31 1 0.9545 0.7270 0.8668 1\n O O32 1 0.3376 0.1493 0.3171 1\n O O33 1 0.4416 0.4998 0.3418 1\n O O34 1 0.0455 0.2730 0.1332 1\n O O35 1 0.1546 0.2919 0.4875 1\n", + "output": "data_image0\n_chemical_formula_structural Cu6Mo6O24Er\n_chemical_formula_sum \"Cu6 Mo6 O24 Er1\"\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5470 0.6999 0.4872 1.0000\n Cu Cu2 1.0000 0.7483 0.3008 0.0888 1.0000\n Cu Cu3 1.0000 0.2517 0.6992 0.9112 1.0000\n Cu Cu4 1.0000 0.9671 0.8929 0.7418 1.0000\n Cu Cu5 1.0000 0.0329 0.1071 0.2582 1.0000\n Cu Cu6 1.0000 0.4530 0.3001 0.5128 1.0000\n Mo Mo1 1.0000 0.9977 0.2792 0.6093 1.0000\n Mo Mo2 1.0000 0.4949 0.9722 0.7506 1.0000\n Mo Mo3 1.0000 0.6955 0.5884 0.8429 1.0000\n Mo Mo4 1.0000 0.0023 0.7208 0.3907 1.0000\n Mo Mo5 1.0000 0.5051 0.0278 0.2494 1.0000\n Mo Mo6 1.0000 0.3045 0.4116 0.1571 1.0000\n O O1 1.0000 0.5675 0.8856 0.3583 1.0000\n O O2 1.0000 0.5584 0.5002 0.6582 1.0000\n O O3 1.0000 0.9889 0.8986 0.3092 1.0000\n O O4 1.0000 0.4325 0.1144 0.6417 1.0000\n O O5 1.0000 0.6566 0.0806 0.9167 1.0000\n O O6 1.0000 0.6624 0.8507 0.6829 1.0000\n O O7 1.0000 0.7464 0.4308 0.9386 1.0000\n O O8 1.0000 0.7519 0.1433 0.2255 1.0000\n O O9 1.0000 0.9036 0.5510 0.2546 1.0000\n O O10 1.0000 0.2481 0.8567 0.7745 1.0000\n O O11 1.0000 0.0964 0.4490 0.7454 1.0000\n O O12 1.0000 0.8454 0.7081 0.5125 1.0000\n O O13 1.0000 0.0111 0.1014 0.6908 1.0000\n O O14 1.0000 0.3434 0.9194 0.0833 1.0000\n O O15 1.0000 0.2536 0.5692 0.0614 1.0000\n O O16 1.0000 0.4611 0.3029 0.0829 1.0000\n O O17 1.0000 0.2734 0.7273 0.4933 1.0000\n O O18 1.0000 0.5389 0.6971 0.9171 1.0000\n O O19 1.0000 0.7266 0.2727 0.5067 1.0000\n O O20 1.0000 0.9545 0.7270 0.8668 1.0000\n O O21 1.0000 0.3376 0.1493 0.3171 1.0000\n O O22 1.0000 0.4416 0.4998 0.3418 1.0000\n O O23 1.0000 0.0455 0.2730 0.1332 1.0000\n O O24 1.0000 0.1546 0.2919 0.4875 1.0000\n Er Er1 1.0000 0.4797 0.1996 0.6778 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 13 and 7 that are 5.0800 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Sc2GaB2Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2GaB2Rh5\n_chemical_formula_sum 'Sc4 Ga2 B4 Rh10'\n_cell_volume 269.2608\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.8251 0.3251 0.0000 1\n Sc Sc1 1 0.3251 0.1749 0.0000 1\n Sc Sc2 1 0.6749 0.8251 0.0000 1\n Sc Sc3 1 0.1749 0.6749 0.0000 1\n Ga Ga4 1 0.0000 0.0000 0.0000 1\n Ga Ga5 1 0.5000 0.5000 0.0000 1\n B B6 1 0.6247 0.1247 0.0000 1\n B B7 1 0.1247 0.3753 0.0000 1\n B B8 1 0.8753 0.6247 0.0000 1\n B B9 1 0.3753 0.8753 0.0000 1\n Rh Rh10 1 0.0710 0.2166 0.5000 1\n Rh Rh11 1 0.2166 0.9290 0.5000 1\n Rh Rh12 1 0.7834 0.0710 0.5000 1\n Rh Rh13 1 0.9290 0.7834 0.5000 1\n Rh Rh14 1 0.4290 0.7166 0.5000 1\n Rh Rh15 1 0.5710 0.2834 0.5000 1\n Rh Rh16 1 0.7166 0.5710 0.5000 1\n Rh Rh17 1 0.2834 0.4290 0.5000 1\n Rh Rh18 1 0.5000 0.0000 0.5000 1\n Rh Rh19 1 0.0000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4Ga2B4Rh10Zn\n_chemical_formula_sum \"Sc4 Ga2 B4 Rh10 Zn1\"\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.8251 0.3251 0.0000 1.0000\n Sc Sc2 1.0000 0.3251 0.1749 0.0000 1.0000\n Sc Sc3 1.0000 0.6749 0.8251 0.0000 1.0000\n Sc Sc4 1.0000 0.1749 0.6749 0.0000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.5000 0.0000 1.0000\n B B1 1.0000 0.6247 0.1247 0.0000 1.0000\n B B2 1.0000 0.1247 0.3753 0.0000 1.0000\n B B3 1.0000 0.8753 0.6247 0.0000 1.0000\n B B4 1.0000 0.3753 0.8753 0.0000 1.0000\n Rh Rh1 1.0000 0.0710 0.2166 0.5000 1.0000\n Rh Rh2 1.0000 0.2166 0.9290 0.5000 1.0000\n Rh Rh3 1.0000 0.7834 0.0710 0.5000 1.0000\n Rh Rh4 1.0000 0.9290 0.7834 0.5000 1.0000\n Rh Rh5 1.0000 0.4290 0.7166 0.5000 1.0000\n Rh Rh6 1.0000 0.5710 0.2834 0.5000 1.0000\n Rh Rh7 1.0000 0.7166 0.5710 0.5000 1.0000\n Rh Rh8 1.0000 0.2834 0.4290 0.5000 1.0000\n Rh Rh9 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh10 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn1 1.0000 0.4520 0.5414 0.2035 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 8 and 9 that are 3.2800 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_V2Ni3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Ni3O8\n_chemical_formula_sum 'V4 Ni6 O16'\n_cell_volume 273.9843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1246 0.7508 0.6183 1\n V V1 1 0.8754 0.2492 0.3817 1\n V V2 1 0.3754 0.2492 0.1183 1\n V V3 1 0.6246 0.7508 0.8817 1\n Ni Ni4 1 0.5000 0.0000 0.5000 1\n Ni Ni5 1 1.0000 -0.0000 1.0000 1\n Ni Ni6 1 0.1195 0.2610 0.7500 1\n Ni Ni7 1 0.3805 0.7390 0.2500 1\n Ni Ni8 1 0.8805 0.7390 0.2500 1\n Ni Ni9 1 0.6195 0.2610 0.7500 1\n O O10 1 0.5002 0.9996 0.7456 1\n O O11 1 0.4998 0.0004 0.2544 1\n O O12 1 0.0002 0.9996 0.7544 1\n O O13 1 0.9998 0.0004 0.2456 1\n O O14 1 0.7527 0.4946 0.7684 1\n O O15 1 0.2473 0.5054 0.2316 1\n O O16 1 0.7473 0.5054 0.2684 1\n O O17 1 0.2527 0.4946 0.7316 1\n O O18 1 0.3560 0.7630 0.4970 1\n O O19 1 0.1189 0.2371 0.5030 1\n O O20 1 0.1440 0.2370 0.9971 1\n O O21 1 0.3811 0.7629 0.0030 1\n O O22 1 0.6440 0.2370 0.5030 1\n O O23 1 0.8811 0.7629 0.4970 1\n O O24 1 0.8560 0.7630 0.0029 1\n O O25 1 0.6189 0.2371 0.9970 1\n", + "output": "data_image0\n_chemical_formula_structural V4Ni6O16Sg\n_chemical_formula_sum \"V4 Ni6 O16 Sg1\"\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1246 0.7508 0.6183 1.0000\n V V2 1.0000 0.8754 0.2492 0.3817 1.0000\n V V3 1.0000 0.3754 0.2492 0.1183 1.0000\n V V4 1.0000 0.6246 0.7508 0.8817 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 1.0000 1.0000 1.0000 1.0000\n Ni Ni3 1.0000 0.1195 0.2610 0.7500 1.0000\n Ni Ni4 1.0000 0.3805 0.7390 0.2500 1.0000\n Ni Ni5 1.0000 0.8805 0.7390 0.2500 1.0000\n Ni Ni6 1.0000 0.6195 0.2610 0.7500 1.0000\n O O1 1.0000 0.5002 0.9996 0.7456 1.0000\n O O2 1.0000 0.4998 0.0004 0.2544 1.0000\n O O3 1.0000 0.0002 0.9996 0.7544 1.0000\n O O4 1.0000 0.9998 0.0004 0.2456 1.0000\n O O5 1.0000 0.7527 0.4946 0.7684 1.0000\n O O6 1.0000 0.2473 0.5054 0.2316 1.0000\n O O7 1.0000 0.7473 0.5054 0.2684 1.0000\n O O8 1.0000 0.2527 0.4946 0.7316 1.0000\n O O9 1.0000 0.3560 0.7630 0.4970 1.0000\n O O10 1.0000 0.1189 0.2371 0.5030 1.0000\n O O11 1.0000 0.1440 0.2370 0.9971 1.0000\n O O12 1.0000 0.3811 0.7629 0.0030 1.0000\n O O13 1.0000 0.6440 0.2370 0.5030 1.0000\n O O14 1.0000 0.8811 0.7629 0.4970 1.0000\n O O15 1.0000 0.8560 0.7630 0.0029 1.0000\n O O16 1.0000 0.6189 0.2371 0.9970 1.0000\n Sg Sg1 1.0000 0.7308 0.4649 0.5367 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 0 and 10 that are 2.5400 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy5Ga3\n_chemical_formula_sum 'Dy10 Ga6'\n_cell_volume 406.7834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.5000 0.5000 0.0000 1\n Dy Dy2 1 0.3173 0.8173 0.2947 1\n Dy Dy3 1 0.4774 0.3173 0.2947 1\n Dy Dy4 1 0.8173 0.9774 0.2947 1\n Dy Dy5 1 0.5226 0.6827 0.7053 1\n Dy Dy6 1 0.1827 0.0226 0.7053 1\n Dy Dy7 1 0.0226 0.5226 0.7053 1\n Dy Dy8 1 0.6827 0.1827 0.7053 1\n Dy Dy9 1 0.9774 0.4774 0.2947 1\n Ga Ga10 1 0.2500 0.2500 0.5000 1\n Ga Ga11 1 0.7500 0.7500 0.5000 1\n Ga Ga12 1 0.3788 0.8788 0.0000 1\n Ga Ga13 1 0.1212 0.3788 -0.0000 1\n Ga Ga14 1 0.8788 0.6212 0.0000 1\n Ga Ga15 1 0.6212 0.1212 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Dy10Ga7\n_chemical_formula_sum \"Dy10 Ga7\"\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Dy Dy2 1.0000 0.5000 0.5000 0.0000 1.0000\n Dy Dy3 1.0000 0.3173 0.8173 0.2947 1.0000\n Dy Dy4 1.0000 0.4774 0.3173 0.2947 1.0000\n Dy Dy5 1.0000 0.8173 0.9774 0.2947 1.0000\n Dy Dy6 1.0000 0.5226 0.6827 0.7053 1.0000\n Dy Dy7 1.0000 0.1827 0.0226 0.7053 1.0000\n Dy Dy8 1.0000 0.0226 0.5226 0.7053 1.0000\n Dy Dy9 1.0000 0.6827 0.1827 0.7053 1.0000\n Dy Dy10 1.0000 0.9774 0.4774 0.2947 1.0000\n Ga Ga1 1.0000 0.2500 0.2500 0.5000 1.0000\n Ga Ga2 1.0000 0.7500 0.7500 0.5000 1.0000\n Ga Ga3 1.0000 0.3788 0.8788 0.0000 1.0000\n Ga Ga4 1.0000 0.1212 0.3788 1.0000 1.0000\n Ga Ga5 1.0000 0.8788 0.6212 1e-08 1.0000\n Ga Ga6 1.0000 0.6212 0.1212 1.0000 1.0000\n Ga Ga7 1.0000 0.1807 0.1807 0.3614 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 33 and 39 that are 1.1500 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3ScN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3ScN2\n_chemical_formula_sum 'Li24 Sc8 N16'\n_cell_volume 497.4472\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5374 0.2742 0.5423 1\n Li Li1 1 0.7632 0.2680 0.2258 1\n Li Li2 1 0.9951 0.9577 0.2320 1\n Li Li3 1 0.9577 0.2320 0.9951 1\n Li Li4 1 0.5049 0.7368 0.9626 1\n Li Li5 1 0.5423 0.5374 0.2742 1\n Li Li6 1 0.2742 0.5423 0.5374 1\n Li Li7 1 0.2258 0.7632 0.2680 1\n Li Li8 1 0.7368 0.9626 0.5049 1\n Li Li9 1 0.2320 0.9951 0.9577 1\n Li Li10 1 0.9626 0.5049 0.7368 1\n Li Li11 1 0.2680 0.2258 0.7632 1\n Li Li12 1 0.4626 0.7258 0.4577 1\n Li Li13 1 0.2368 0.7320 0.7742 1\n Li Li14 1 0.0049 0.0423 0.7680 1\n Li Li15 1 0.0423 0.7680 0.0049 1\n Li Li16 1 0.4951 0.2632 0.0374 1\n Li Li17 1 0.4577 0.4626 0.7258 1\n Li Li18 1 0.7258 0.4577 0.4626 1\n Li Li19 1 0.7742 0.2368 0.7320 1\n Li Li20 1 0.2632 0.0374 0.4951 1\n Li Li21 1 0.7680 0.0049 0.0423 1\n Li Li22 1 0.0374 0.4951 0.2632 1\n Li Li23 1 0.7320 0.7742 0.2368 1\n Sc Sc24 1 0.5000 0.0000 0.2441 1\n Sc Sc25 1 0.0000 0.2441 0.5000 1\n Sc Sc26 1 0.2559 0.2559 0.2559 1\n Sc Sc27 1 0.2441 0.5000 -0.0000 1\n Sc Sc28 1 0.5000 -0.0000 0.7559 1\n Sc Sc29 1 0.0000 0.7559 0.5000 1\n Sc Sc30 1 0.7441 0.7441 0.7441 1\n Sc Sc31 1 0.7559 0.5000 0.0000 1\n N N32 1 0.5000 0.0000 -0.0000 1\n N N33 1 -0.0000 0.0000 0.5000 1\n N N34 1 0.5000 0.5000 0.5000 1\n N N35 1 -0.0000 0.5000 -0.0000 1\n N N36 1 0.4884 0.7500 0.2384 1\n N N37 1 0.2384 0.4884 0.7500 1\n N N38 1 0.2500 0.2616 0.0116 1\n N N39 1 0.2616 0.0116 0.2500 1\n N N40 1 0.7500 0.2384 0.4884 1\n N N41 1 0.0116 0.2500 0.2616 1\n N N42 1 0.5116 0.2500 0.7616 1\n N N43 1 0.7616 0.5116 0.2500 1\n N N44 1 0.7500 0.7384 0.9884 1\n N N45 1 0.7384 0.9884 0.7500 1\n N N46 1 0.2500 0.7616 0.5116 1\n N N47 1 0.9884 0.7500 0.7384 1\n", + "output": "data_image0\n_chemical_formula_structural Li24Sc8N16No\n_chemical_formula_sum \"Li24 Sc8 N16 No1\"\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5374 0.2742 0.5423 1.0000\n Li Li2 1.0000 0.7632 0.2680 0.2258 1.0000\n Li Li3 1.0000 0.9951 0.9577 0.2320 1.0000\n Li Li4 1.0000 0.9577 0.2320 0.9951 1.0000\n Li Li5 1.0000 0.5049 0.7368 0.9626 1.0000\n Li Li6 1.0000 0.5423 0.5374 0.2742 1.0000\n Li Li7 1.0000 0.2742 0.5423 0.5374 1.0000\n Li Li8 1.0000 0.2258 0.7632 0.2680 1.0000\n Li Li9 1.0000 0.7368 0.9626 0.5049 1.0000\n Li Li10 1.0000 0.2320 0.9951 0.9577 1.0000\n Li Li11 1.0000 0.9626 0.5049 0.7368 1.0000\n Li Li12 1.0000 0.2680 0.2258 0.7632 1.0000\n Li Li13 1.0000 0.4626 0.7258 0.4577 1.0000\n Li Li14 1.0000 0.2368 0.7320 0.7742 1.0000\n Li Li15 1.0000 0.0049 0.0423 0.7680 1.0000\n Li Li16 1.0000 0.0423 0.7680 0.0049 1.0000\n Li Li17 1.0000 0.4951 0.2632 0.0374 1.0000\n Li Li18 1.0000 0.4577 0.4626 0.7258 1.0000\n Li Li19 1.0000 0.7258 0.4577 0.4626 1.0000\n Li Li20 1.0000 0.7742 0.2368 0.7320 1.0000\n Li Li21 1.0000 0.2632 0.0374 0.4951 1.0000\n Li Li22 1.0000 0.7680 0.0049 0.0423 1.0000\n Li Li23 1.0000 0.0374 0.4951 0.2632 1.0000\n Li Li24 1.0000 0.7320 0.7742 0.2368 1.0000\n Sc Sc1 1.0000 0.5000 0.0000 0.2441 1.0000\n Sc Sc2 1.0000 0.0000 0.2441 0.5000 1.0000\n Sc Sc3 1.0000 0.2559 0.2559 0.2559 1.0000\n Sc Sc4 1.0000 0.2441 0.5000 0.0000 1.0000\n Sc Sc5 1.0000 0.5000 0.0000 0.7559 1.0000\n Sc Sc6 1.0000 1.0000 0.7559 0.5000 1.0000\n Sc Sc7 1.0000 0.7441 0.7441 0.7441 1.0000\n Sc Sc8 1.0000 0.7559 0.5000 0.0000 1.0000\n N N1 1.0000 0.5000 0.0000 0.0000 1.0000\n N N2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N3 1.0000 0.5000 0.5000 0.5000 1.0000\n N N4 1.0000 0.0000 0.5000 0.0000 1.0000\n N N5 1.0000 0.4884 0.7500 0.2384 1.0000\n N N6 1.0000 0.2384 0.4884 0.7500 1.0000\n N N7 1.0000 0.2500 0.2616 0.0116 1.0000\n N N8 1.0000 0.2616 0.0116 0.2500 1.0000\n N N9 1.0000 0.7500 0.2384 0.4884 1.0000\n N N10 1.0000 0.0116 0.2500 0.2616 1.0000\n N N11 1.0000 0.5116 0.2500 0.7616 1.0000\n N N12 1.0000 0.7616 0.5116 0.2500 1.0000\n N N13 1.0000 0.7500 0.7384 0.9884 1.0000\n N N14 1.0000 0.7384 0.9884 0.7500 1.0000\n N N15 1.0000 0.2500 0.7616 0.5116 1.0000\n N N16 1.0000 0.9884 0.7500 0.7384 1.0000\n No No1 1.0000 0.0831 0.0037 0.4206 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 10 and 16 that are 1.5500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Cs3GaSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3GaSe3\n_chemical_formula_sum 'Cs12 Ga4 Se12'\n_cell_volume 1083.7901\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.9226 0.3546 0.3861 1\n Cs Cs1 1 0.4226 0.6454 0.1139 1\n Cs Cs2 1 0.0774 0.6454 0.6139 1\n Cs Cs3 1 0.5774 0.3546 0.8861 1\n Cs Cs4 1 0.1931 0.1303 0.5860 1\n Cs Cs5 1 0.6931 0.8697 0.9140 1\n Cs Cs6 1 0.8069 0.8697 0.4140 1\n Cs Cs7 1 0.3069 0.1303 0.0860 1\n Cs Cs8 1 0.6287 0.3784 0.4856 1\n Cs Cs9 1 0.1287 0.6216 0.0144 1\n Cs Cs10 1 0.3713 0.6216 0.5144 1\n Cs Cs11 1 0.8713 0.3784 0.9856 1\n Ga Ga12 1 0.9429 0.0678 0.8405 1\n Ga Ga13 1 0.4429 0.9322 0.6595 1\n Ga Ga14 1 0.0571 0.9322 0.1595 1\n Ga Ga15 1 0.5571 0.0678 0.3405 1\n Se Se16 1 0.3958 0.1357 0.3927 1\n Se Se17 1 0.8958 0.8643 0.1073 1\n Se Se18 1 0.6042 0.8643 0.6073 1\n Se Se19 1 0.1042 0.1357 0.8927 1\n Se Se20 1 0.6603 0.3455 0.1956 1\n Se Se21 1 0.1603 0.6545 0.3044 1\n Se Se22 1 0.3397 0.6545 0.8044 1\n Se Se23 1 0.8397 0.3455 0.6956 1\n Se Se24 1 0.5543 0.8891 0.2406 1\n Se Se25 1 0.0543 0.1109 0.2594 1\n Se Se26 1 0.4457 0.1109 0.7594 1\n Se Se27 1 0.9457 0.8891 0.7406 1\n", + "output": "data_image0\n_chemical_formula_structural Cs12Ga4Se12Sn\n_chemical_formula_sum \"Cs12 Ga4 Se12 Sn1\"\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.9226 0.3546 0.3861 1.0000\n Cs Cs2 1.0000 0.4226 0.6454 0.1139 1.0000\n Cs Cs3 1.0000 0.0774 0.6454 0.6139 1.0000\n Cs Cs4 1.0000 0.5774 0.3546 0.8861 1.0000\n Cs Cs5 1.0000 0.1931 0.1303 0.5860 1.0000\n Cs Cs6 1.0000 0.6931 0.8697 0.9140 1.0000\n Cs Cs7 1.0000 0.8069 0.8697 0.4140 1.0000\n Cs Cs8 1.0000 0.3069 0.1303 0.0860 1.0000\n Cs Cs9 1.0000 0.6287 0.3784 0.4856 1.0000\n Cs Cs10 1.0000 0.1287 0.6216 0.0144 1.0000\n Cs Cs11 1.0000 0.3713 0.6216 0.5144 1.0000\n Cs Cs12 1.0000 0.8713 0.3784 0.9856 1.0000\n Ga Ga1 1.0000 0.9429 0.0678 0.8405 1.0000\n Ga Ga2 1.0000 0.4429 0.9322 0.6595 1.0000\n Ga Ga3 1.0000 0.0571 0.9322 0.1595 1.0000\n Ga Ga4 1.0000 0.5571 0.0678 0.3405 1.0000\n Se Se1 1.0000 0.3958 0.1357 0.3927 1.0000\n Se Se2 1.0000 0.8958 0.8643 0.1073 1.0000\n Se Se3 1.0000 0.6042 0.8643 0.6073 1.0000\n Se Se4 1.0000 0.1042 0.1357 0.8927 1.0000\n Se Se5 1.0000 0.6603 0.3455 0.1956 1.0000\n Se Se6 1.0000 0.1603 0.6545 0.3044 1.0000\n Se Se7 1.0000 0.3397 0.6545 0.8044 1.0000\n Se Se8 1.0000 0.8397 0.3455 0.6956 1.0000\n Se Se9 1.0000 0.5543 0.8891 0.2406 1.0000\n Se Se10 1.0000 0.0543 0.1109 0.2594 1.0000\n Se Se11 1.0000 0.4457 0.1109 0.7594 1.0000\n Se Se12 1.0000 0.9457 0.8891 0.7406 1.0000\n Sn Sn1 1.0000 0.3787 0.4750 0.4777 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 5 and 9 that are 5.7100 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 381.4245\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.1384 0.2768 0.4152 1\n Ga Ga1 1 0.8616 0.7232 0.5848 1\n Ga Ga2 1 0.2373 0.4746 0.3029 1\n Ga Ga3 1 0.7627 0.5254 0.6971 1\n Ga Ga4 1 0.5623 0.1245 0.0831 1\n Ga Ga5 1 0.4377 0.8755 0.9169 1\n Te Te6 1 0.1522 0.3045 0.0549 1\n Te Te7 1 0.8478 0.6955 0.9451 1\n Te Te8 1 0.1645 0.3289 0.6716 1\n Te Te9 1 0.8355 0.6711 0.3284 1\n Te Te10 1 0.5429 0.0858 0.3234 1\n Te Te11 1 0.4571 0.9142 0.6766 1\n", + "output": "data_image0\n_chemical_formula_structural Ga6Te6Au\n_chemical_formula_sum \"Ga6 Te6 Au1\"\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.1384 0.2768 0.4152 1.0000\n Ga Ga2 1.0000 0.8616 0.7232 0.5848 1.0000\n Ga Ga3 1.0000 0.2373 0.4746 0.3029 1.0000\n Ga Ga4 1.0000 0.7627 0.5254 0.6971 1.0000\n Ga Ga5 1.0000 0.5623 0.1245 0.0831 1.0000\n Ga Ga6 1.0000 0.4377 0.8755 0.9169 1.0000\n Te Te1 1.0000 0.1522 0.3045 0.0549 1.0000\n Te Te2 1.0000 0.8478 0.6955 0.9451 1.0000\n Te Te3 1.0000 0.1645 0.3289 0.6716 1.0000\n Te Te4 1.0000 0.8355 0.6711 0.3284 1.0000\n Te Te5 1.0000 0.5429 0.0858 0.3234 1.0000\n Te Te6 1.0000 0.4571 0.9142 0.6766 1.0000\n Au Au1 1.0000 0.7930 0.6929 0.3914 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 28 and 58 that are 7.8500 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_KDy(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(PO3)4\n_chemical_formula_sum 'K4 Dy4 P16 O48'\n_cell_volume 985.6071\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5679 0.7442 0.9602 1\n K K1 1 0.0679 0.2558 0.5398 1\n K K2 1 0.4321 0.2558 0.0398 1\n K K3 1 0.9321 0.7442 0.4602 1\n Dy Dy4 1 0.2261 0.8146 0.1848 1\n Dy Dy5 1 0.7261 0.1854 0.3152 1\n Dy Dy6 1 0.7739 0.1854 0.8152 1\n Dy Dy7 1 0.2739 0.8146 0.6848 1\n P P8 1 0.9745 0.5229 0.2256 1\n P P9 1 0.4745 0.4771 0.2744 1\n P P10 1 0.0255 0.4771 0.7744 1\n P P11 1 0.5255 0.5229 0.7256 1\n P P12 1 0.1097 0.6991 0.9782 1\n P P13 1 0.6097 0.3009 0.5218 1\n P P14 1 0.8903 0.3009 0.0218 1\n P P15 1 0.3903 0.6991 0.4782 1\n P P16 1 0.9090 0.8908 0.7572 1\n P P17 1 0.4090 0.1092 0.7428 1\n P P18 1 0.0910 0.1092 0.2428 1\n P P19 1 0.5910 0.8908 0.2572 1\n P P20 1 0.6712 0.8232 0.6366 1\n P P21 1 0.1712 0.1768 0.8634 1\n P P22 1 0.3288 0.1768 0.3634 1\n P P23 1 0.8288 0.8232 0.1366 1\n O O24 1 0.4066 0.6367 0.1935 1\n O O25 1 0.9066 0.3633 0.3065 1\n O O26 1 0.5934 0.3633 0.8065 1\n O O27 1 0.0934 0.6367 0.6935 1\n O O28 1 0.0851 0.5673 0.2882 1\n O O29 1 0.5851 0.4327 0.2118 1\n O O30 1 0.9149 0.4327 0.7118 1\n O O31 1 0.4149 0.5673 0.7882 1\n O O32 1 0.0470 0.5380 0.1027 1\n O O33 1 0.5470 0.4620 0.3973 1\n O O34 1 0.9530 0.4620 0.8973 1\n O O35 1 0.4530 0.5380 0.6027 1\n O O36 1 0.8418 0.6520 0.1622 1\n O O37 1 0.3418 0.3480 0.3378 1\n O O38 1 0.1582 0.3480 0.8378 1\n O O39 1 0.6582 0.6520 0.6622 1\n O O40 1 0.1655 0.7989 0.0192 1\n O O41 1 0.6655 0.2011 0.4808 1\n O O42 1 0.8345 0.2011 0.9808 1\n O O43 1 0.3345 0.7989 0.5192 1\n O O44 1 0.2120 0.6637 0.9051 1\n O O45 1 0.7120 0.3363 0.5949 1\n O O46 1 0.7880 0.3363 0.0949 1\n O O47 1 0.2880 0.6637 0.4051 1\n O O48 1 0.9527 0.7680 0.9039 1\n O O49 1 0.4527 0.2320 0.5961 1\n O O50 1 0.0473 0.2320 0.0961 1\n O O51 1 0.5473 0.7680 0.4039 1\n O O52 1 0.3249 0.9755 0.7582 1\n O O53 1 0.8249 0.0245 0.7418 1\n O O54 1 0.6751 0.0245 0.2418 1\n O O55 1 0.1751 0.9755 0.2582 1\n O O56 1 0.0418 0.9271 0.6735 1\n O O57 1 0.5418 0.0729 0.8265 1\n O O58 1 0.9582 0.0729 0.3265 1\n O O59 1 0.4582 0.9271 0.1735 1\n O O60 1 0.7923 0.7802 0.7461 1\n O O61 1 0.2923 0.2198 0.7539 1\n O O62 1 0.2077 0.2198 0.2539 1\n O O63 1 0.7077 0.7802 0.2461 1\n O O64 1 0.7395 0.9278 0.5074 1\n O O65 1 0.2395 0.0722 0.9926 1\n O O66 1 0.2605 0.0722 0.4926 1\n O O67 1 0.7605 0.9278 0.0074 1\n O O68 1 0.5291 0.8652 0.6716 1\n O O69 1 0.0291 0.1348 0.8284 1\n O O70 1 0.4709 0.1348 0.3284 1\n O O71 1 0.9709 0.8652 0.1716 1\n", + "output": "data_image0\n_chemical_formula_structural K4Dy4P16O48Lr\n_chemical_formula_sum \"K4 Dy4 P16 O48 Lr1\"\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5679 0.7442 0.9602 1.0000\n K K2 1.0000 0.0679 0.2558 0.5398 1.0000\n K K3 1.0000 0.4321 0.2558 0.0398 1.0000\n K K4 1.0000 0.9321 0.7442 0.4602 1.0000\n Dy Dy1 1.0000 0.2261 0.8146 0.1848 1.0000\n Dy Dy2 1.0000 0.7261 0.1854 0.3152 1.0000\n Dy Dy3 1.0000 0.7739 0.1854 0.8152 1.0000\n Dy Dy4 1.0000 0.2739 0.8146 0.6848 1.0000\n P P1 1.0000 0.9745 0.5229 0.2256 1.0000\n P P2 1.0000 0.4745 0.4771 0.2744 1.0000\n P P3 1.0000 0.0255 0.4771 0.7744 1.0000\n P P4 1.0000 0.5255 0.5229 0.7256 1.0000\n P P5 1.0000 0.1097 0.6991 0.9782 1.0000\n P P6 1.0000 0.6097 0.3009 0.5218 1.0000\n P P7 1.0000 0.8903 0.3009 0.0218 1.0000\n P P8 1.0000 0.3903 0.6991 0.4782 1.0000\n P P9 1.0000 0.9090 0.8908 0.7572 1.0000\n P P10 1.0000 0.4090 0.1092 0.7428 1.0000\n P P11 1.0000 0.0910 0.1092 0.2428 1.0000\n P P12 1.0000 0.5910 0.8908 0.2572 1.0000\n P P13 1.0000 0.6712 0.8232 0.6366 1.0000\n P P14 1.0000 0.1712 0.1768 0.8634 1.0000\n P P15 1.0000 0.3288 0.1768 0.3634 1.0000\n P P16 1.0000 0.8288 0.8232 0.1366 1.0000\n O O1 1.0000 0.4066 0.6367 0.1935 1.0000\n O O2 1.0000 0.9066 0.3633 0.3065 1.0000\n O O3 1.0000 0.5934 0.3633 0.8065 1.0000\n O O4 1.0000 0.0934 0.6367 0.6935 1.0000\n O O5 1.0000 0.0851 0.5673 0.2882 1.0000\n O O6 1.0000 0.5851 0.4327 0.2118 1.0000\n O O7 1.0000 0.9149 0.4327 0.7118 1.0000\n O O8 1.0000 0.4149 0.5673 0.7882 1.0000\n O O9 1.0000 0.0470 0.5380 0.1027 1.0000\n O O10 1.0000 0.5470 0.4620 0.3973 1.0000\n O O11 1.0000 0.9530 0.4620 0.8973 1.0000\n O O12 1.0000 0.4530 0.5380 0.6027 1.0000\n O O13 1.0000 0.8418 0.6520 0.1622 1.0000\n O O14 1.0000 0.3418 0.3480 0.3378 1.0000\n O O15 1.0000 0.1582 0.3480 0.8378 1.0000\n O O16 1.0000 0.6582 0.6520 0.6622 1.0000\n O O17 1.0000 0.1655 0.7989 0.0192 1.0000\n O O18 1.0000 0.6655 0.2011 0.4808 1.0000\n O O19 1.0000 0.8345 0.2011 0.9808 1.0000\n O O20 1.0000 0.3345 0.7989 0.5192 1.0000\n O O21 1.0000 0.2120 0.6637 0.9051 1.0000\n O O22 1.0000 0.7120 0.3363 0.5949 1.0000\n O O23 1.0000 0.7880 0.3363 0.0949 1.0000\n O O24 1.0000 0.2880 0.6637 0.4051 1.0000\n O O25 1.0000 0.9527 0.7680 0.9039 1.0000\n O O26 1.0000 0.4527 0.2320 0.5961 1.0000\n O O27 1.0000 0.0473 0.2320 0.0961 1.0000\n O O28 1.0000 0.5473 0.7680 0.4039 1.0000\n O O29 1.0000 0.3249 0.9755 0.7582 1.0000\n O O30 1.0000 0.8249 0.0245 0.7418 1.0000\n O O31 1.0000 0.6751 0.0245 0.2418 1.0000\n O O32 1.0000 0.1751 0.9755 0.2582 1.0000\n O O33 1.0000 0.0418 0.9271 0.6735 1.0000\n O O34 1.0000 0.5418 0.0729 0.8265 1.0000\n O O35 1.0000 0.9582 0.0729 0.3265 1.0000\n O O36 1.0000 0.4582 0.9271 0.1735 1.0000\n O O37 1.0000 0.7923 0.7802 0.7461 1.0000\n O O38 1.0000 0.2923 0.2198 0.7539 1.0000\n O O39 1.0000 0.2077 0.2198 0.2539 1.0000\n O O40 1.0000 0.7077 0.7802 0.2461 1.0000\n O O41 1.0000 0.7395 0.9278 0.5074 1.0000\n O O42 1.0000 0.2395 0.0722 0.9926 1.0000\n O O43 1.0000 0.2605 0.0722 0.4926 1.0000\n O O44 1.0000 0.7605 0.9278 0.0074 1.0000\n O O45 1.0000 0.5291 0.8652 0.6716 1.0000\n O O46 1.0000 0.0291 0.1348 0.8284 1.0000\n O O47 1.0000 0.4709 0.1348 0.3284 1.0000\n O O48 1.0000 0.9709 0.8652 0.1716 1.0000\n Lr Lr1 1.0000 0.8261 0.1477 0.3207 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 5 and 37 that are 1.0800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_ScP(H2O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScP(H2O3)2\n_chemical_formula_sum 'Sc4 P4 H16 O24'\n_cell_volume 509.9576\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.3305 0.1109 0.3003 1\n Sc Sc1 1 0.8305 0.8891 0.1997 1\n Sc Sc2 1 0.6695 0.8891 0.6997 1\n Sc Sc3 1 0.1695 0.1109 0.8003 1\n P P4 1 0.1500 0.7252 0.1817 1\n P P5 1 0.6500 0.2748 0.3183 1\n P P6 1 0.8500 0.2748 0.8183 1\n P P7 1 0.3500 0.7252 0.6817 1\n H H8 1 0.5506 0.8939 0.2692 1\n H H9 1 0.0506 0.1061 0.2308 1\n H H10 1 0.4494 0.1061 0.7308 1\n H H11 1 0.9494 0.8939 0.7692 1\n H H12 1 0.4622 0.6252 0.3030 1\n H H13 1 0.9621 0.3748 0.1970 1\n H H14 1 0.5379 0.3748 0.6970 1\n H H15 1 0.0379 0.6252 0.8030 1\n H H16 1 0.3369 0.3416 0.9806 1\n H H17 1 0.8369 0.6584 0.5194 1\n H H18 1 0.6631 0.6584 0.0194 1\n H H19 1 0.1631 0.3416 0.4806 1\n H H20 1 0.3180 0.5767 0.0239 1\n H H21 1 0.8180 0.4233 0.4761 1\n H H22 1 0.6820 0.4233 0.9761 1\n H H23 1 0.1820 0.5767 0.5239 1\n O O24 1 0.1818 0.9154 0.2490 1\n O O25 1 0.6818 0.0846 0.2510 1\n O O26 1 0.8182 0.0846 0.7510 1\n O O27 1 0.3182 0.9154 0.7490 1\n O O28 1 0.2099 0.8506 0.0246 1\n O O29 1 0.7099 0.1494 0.4754 1\n O O30 1 0.7901 0.1494 0.9754 1\n O O31 1 0.2901 0.8506 0.5246 1\n O O32 1 0.2082 0.4274 0.2844 1\n O O33 1 0.7082 0.5726 0.2156 1\n O O34 1 0.7918 0.5726 0.7156 1\n O O35 1 0.2918 0.4274 0.7844 1\n O O36 1 0.0005 0.7030 0.1751 1\n O O37 1 0.5005 0.2970 0.3249 1\n O O38 1 0.9995 0.2970 0.8249 1\n O O39 1 0.4995 0.7030 0.6751 1\n O O40 1 0.4598 0.8211 0.2858 1\n O O41 1 0.9598 0.1789 0.2142 1\n O O42 1 0.5402 0.1789 0.7142 1\n O O43 1 0.0402 0.8211 0.7858 1\n O O44 1 0.3537 0.3855 0.0602 1\n O O45 1 0.8537 0.6145 0.4398 1\n O O46 1 0.6463 0.6145 0.9398 1\n O O47 1 0.1463 0.3855 0.5602 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4P4H16O24Md\n_chemical_formula_sum \"Sc4 P4 H16 O24 Md1\"\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.3305 0.1109 0.3003 1.0000\n Sc Sc2 1.0000 0.8305 0.8891 0.1997 1.0000\n Sc Sc3 1.0000 0.6695 0.8891 0.6997 1.0000\n Sc Sc4 1.0000 0.1695 0.1109 0.8003 1.0000\n P P1 1.0000 0.1500 0.7252 0.1817 1.0000\n P P2 1.0000 0.6500 0.2748 0.3183 1.0000\n P P3 1.0000 0.8500 0.2748 0.8183 1.0000\n P P4 1.0000 0.3500 0.7252 0.6817 1.0000\n H H1 1.0000 0.5506 0.8939 0.2692 1.0000\n H H2 1.0000 0.0506 0.1061 0.2308 1.0000\n H H3 1.0000 0.4494 0.1061 0.7308 1.0000\n H H4 1.0000 0.9494 0.8939 0.7692 1.0000\n H H5 1.0000 0.4621 0.6252 0.3030 1.0000\n H H6 1.0000 0.9621 0.3748 0.1970 1.0000\n H H7 1.0000 0.5379 0.3748 0.6970 1.0000\n H H8 1.0000 0.0379 0.6252 0.8030 1.0000\n H H9 1.0000 0.3369 0.3416 0.9806 1.0000\n H H10 1.0000 0.8369 0.6584 0.5194 1.0000\n H H11 1.0000 0.6631 0.6584 0.0194 1.0000\n H H12 1.0000 0.1631 0.3416 0.4806 1.0000\n H H13 1.0000 0.3180 0.5767 0.0239 1.0000\n H H14 1.0000 0.8180 0.4233 0.4761 1.0000\n H H15 1.0000 0.6820 0.4233 0.9761 1.0000\n H H16 1.0000 0.1820 0.5767 0.5239 1.0000\n O O1 1.0000 0.1818 0.9154 0.2490 1.0000\n O O2 1.0000 0.6818 0.0846 0.2510 1.0000\n O O3 1.0000 0.8182 0.0846 0.7510 1.0000\n O O4 1.0000 0.3182 0.9154 0.7490 1.0000\n O O5 1.0000 0.2099 0.8506 0.0246 1.0000\n O O6 1.0000 0.7099 0.1494 0.4754 1.0000\n O O7 1.0000 0.7901 0.1494 0.9754 1.0000\n O O8 1.0000 0.2901 0.8506 0.5246 1.0000\n O O9 1.0000 0.2082 0.4274 0.2844 1.0000\n O O10 1.0000 0.7082 0.5726 0.2156 1.0000\n O O11 1.0000 0.7918 0.5726 0.7156 1.0000\n O O12 1.0000 0.2918 0.4274 0.7844 1.0000\n O O13 1.0000 0.0005 0.7030 0.1751 1.0000\n O O14 1.0000 0.5005 0.2970 0.3249 1.0000\n O O15 1.0000 0.9995 0.2970 0.8249 1.0000\n O O16 1.0000 0.4995 0.7030 0.6751 1.0000\n O O17 1.0000 0.4598 0.8211 0.2858 1.0000\n O O18 1.0000 0.9598 0.1789 0.2142 1.0000\n O O19 1.0000 0.5402 0.1789 0.7142 1.0000\n O O20 1.0000 0.0402 0.8211 0.7858 1.0000\n O O21 1.0000 0.3537 0.3855 0.0602 1.0000\n O O22 1.0000 0.8537 0.6145 0.4398 1.0000\n O O23 1.0000 0.6463 0.6145 0.9398 1.0000\n O O24 1.0000 0.1463 0.3855 0.5602 1.0000\n Md Md1 1.0000 0.5465 0.2902 0.3229 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 49 and 14 that are 0.5500 Å from 49 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca2P2H8O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2P2H8O11\n_chemical_formula_sum 'Ca8 P8 H32 O44'\n_cell_volume 989.8823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2946 0.8937 0.6023 1\n Ca Ca1 1 0.7054 0.1063 0.3977 1\n Ca Ca2 1 0.9576 0.8049 0.3952 1\n Ca Ca3 1 0.2054 0.8937 0.1023 1\n Ca Ca4 1 0.7946 0.1063 0.8977 1\n Ca Ca5 1 0.5424 0.8049 0.8952 1\n Ca Ca6 1 0.4576 0.1951 0.1048 1\n Ca Ca7 1 0.0424 0.1951 0.6048 1\n P P8 1 0.3333 0.9239 0.0899 1\n P P9 1 0.8333 0.0761 0.4101 1\n P P10 1 0.6667 0.0761 0.9101 1\n P P11 1 0.4186 0.8066 0.8550 1\n P P12 1 0.9186 0.1934 0.6450 1\n P P13 1 0.0814 0.8066 0.3550 1\n P P14 1 0.1667 0.9239 0.5899 1\n P P15 1 0.5814 0.1934 0.1450 1\n H H16 1 0.1871 0.4663 0.8650 1\n H H17 1 0.1733 0.3873 0.3703 1\n H H18 1 0.7324 0.6170 0.1953 1\n H H19 1 0.2324 0.3830 0.3047 1\n H H20 1 0.7676 0.6170 0.6953 1\n H H21 1 0.0741 0.8027 0.9882 1\n H H22 1 0.5770 0.7870 0.4892 1\n H H23 1 0.0770 0.2130 0.0108 1\n H H24 1 0.6733 0.6127 0.1297 1\n H H25 1 0.4259 0.8027 0.4882 1\n H H26 1 0.9230 0.7870 0.9892 1\n H H27 1 0.5133 0.2419 0.5440 1\n H H28 1 0.1706 0.2826 0.7540 1\n H H29 1 0.8129 0.5337 0.1350 1\n H H30 1 0.5741 0.1973 0.5118 1\n H H31 1 0.9867 0.2419 0.0440 1\n H H32 1 0.8294 0.7174 0.2460 1\n H H33 1 0.6871 0.5337 0.6350 1\n H H34 1 0.0133 0.7581 0.9560 1\n H H35 1 0.9259 0.1973 0.0118 1\n H H36 1 0.5566 0.5197 0.6035 1\n H H37 1 0.4434 0.4803 0.3965 1\n H H38 1 0.3129 0.4663 0.3650 1\n H H39 1 0.3294 0.2826 0.2540 1\n H H40 1 0.4867 0.7581 0.4560 1\n H H41 1 0.4230 0.2130 0.5108 1\n H H42 1 0.0566 0.4803 0.8965 1\n H H43 1 0.9434 0.5197 0.1035 1\n H H44 1 0.8267 0.6127 0.6297 1\n H H45 1 0.2676 0.3830 0.8047 1\n H H46 1 0.6706 0.7174 0.7460 1\n H H47 1 0.3267 0.3873 0.8703 1\n O O48 1 0.0518 0.3101 0.9082 1\n O O49 1 0.3111 0.7876 0.3017 1\n O O50 1 0.3625 0.1539 0.0803 1\n O O51 1 0.3866 0.8903 0.6557 1\n O O52 1 0.9518 0.2153 0.1141 1\n O O53 1 0.0438 0.0014 0.3701 1\n O O54 1 0.7008 0.5149 0.2210 1\n O O55 1 0.3076 0.3007 0.3666 1\n O O56 1 0.4482 0.3101 0.4082 1\n O O57 1 0.5438 0.9986 0.1299 1\n O O58 1 0.0482 0.7847 0.8859 1\n O O59 1 0.2992 0.4851 0.7790 1\n O O60 1 0.2008 0.4851 0.2790 1\n O O61 1 0.8766 0.2550 0.4557 1\n O O62 1 0.7900 0.0346 0.5739 1\n O O63 1 0.9562 0.9986 0.6299 1\n O O64 1 0.6889 0.2124 0.6983 1\n O O65 1 0.2100 0.9654 0.4261 1\n O O66 1 0.0501 0.5790 0.3877 1\n O O67 1 0.7100 0.0346 0.0739 1\n O O68 1 0.1134 0.8903 0.1557 1\n O O69 1 0.8076 0.6993 0.1334 1\n O O70 1 0.6234 0.2550 0.9557 1\n O O71 1 0.1924 0.3007 0.8666 1\n O O72 1 0.6375 0.8461 0.9197 1\n O O73 1 0.9482 0.6898 0.0918 1\n O O74 1 0.1234 0.7450 0.5443 1\n O O75 1 0.6924 0.6993 0.6334 1\n O O76 1 0.2900 0.9654 0.9261 1\n O O77 1 0.4499 0.5790 0.8877 1\n O O78 1 0.3766 0.7450 0.0443 1\n O O79 1 0.5518 0.6898 0.5918 1\n O O80 1 0.8111 0.2124 0.1983 1\n O O81 1 0.7992 0.5149 0.7210 1\n O O82 1 0.8625 0.8461 0.4197 1\n O O83 1 0.5501 0.4210 0.1123 1\n O O84 1 0.4518 0.7847 0.3859 1\n O O85 1 0.4562 0.0014 0.8701 1\n O O86 1 0.1889 0.7876 0.8017 1\n O O87 1 0.6134 0.1097 0.3443 1\n O O88 1 0.9499 0.4210 0.6123 1\n O O89 1 0.1375 0.1539 0.5803 1\n O O90 1 0.5482 0.2153 0.6141 1\n O O91 1 0.8866 0.1097 0.8443 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8P8H32O44Th\n_chemical_formula_sum \"Ca8 P8 H32 O44 Th1\"\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2946 0.8937 0.6023 1.0000\n Ca Ca2 1.0000 0.7054 0.1063 0.3977 1.0000\n Ca Ca3 1.0000 0.9576 0.8049 0.3952 1.0000\n Ca Ca4 1.0000 0.2054 0.8937 0.1023 1.0000\n Ca Ca5 1.0000 0.7946 0.1063 0.8977 1.0000\n Ca Ca6 1.0000 0.5424 0.8049 0.8952 1.0000\n Ca Ca7 1.0000 0.4576 0.1951 0.1048 1.0000\n Ca Ca8 1.0000 0.0424 0.1951 0.6048 1.0000\n P P1 1.0000 0.3333 0.9239 0.0899 1.0000\n P P2 1.0000 0.8333 0.0761 0.4101 1.0000\n P P3 1.0000 0.6667 0.0761 0.9101 1.0000\n P P4 1.0000 0.4186 0.8066 0.8550 1.0000\n P P5 1.0000 0.9186 0.1934 0.6450 1.0000\n P P6 1.0000 0.0814 0.8066 0.3550 1.0000\n P P7 1.0000 0.1667 0.9239 0.5899 1.0000\n P P8 1.0000 0.5814 0.1934 0.1450 1.0000\n H H1 1.0000 0.1871 0.4663 0.8650 1.0000\n H H2 1.0000 0.1733 0.3873 0.3703 1.0000\n H H3 1.0000 0.7324 0.6170 0.1953 1.0000\n H H4 1.0000 0.2324 0.3830 0.3047 1.0000\n H H5 1.0000 0.7676 0.6170 0.6953 1.0000\n H H6 1.0000 0.0741 0.8027 0.9882 1.0000\n H H7 1.0000 0.5770 0.7870 0.4892 1.0000\n H H8 1.0000 0.0770 0.2130 0.0108 1.0000\n H H9 1.0000 0.6733 0.6127 0.1297 1.0000\n H H10 1.0000 0.4259 0.8027 0.4882 1.0000\n H H11 1.0000 0.9230 0.7870 0.9892 1.0000\n H H12 1.0000 0.5133 0.2419 0.5440 1.0000\n H H13 1.0000 0.1706 0.2826 0.7540 1.0000\n H H14 1.0000 0.8129 0.5337 0.1350 1.0000\n H H15 1.0000 0.5741 0.1973 0.5118 1.0000\n H H16 1.0000 0.9867 0.2419 0.0440 1.0000\n H H17 1.0000 0.8294 0.7174 0.2460 1.0000\n H H18 1.0000 0.6871 0.5337 0.6350 1.0000\n H H19 1.0000 0.0133 0.7581 0.9560 1.0000\n H H20 1.0000 0.9259 0.1973 0.0118 1.0000\n H H21 1.0000 0.5566 0.5197 0.6035 1.0000\n H H22 1.0000 0.4434 0.4803 0.3965 1.0000\n H H23 1.0000 0.3129 0.4663 0.3650 1.0000\n H H24 1.0000 0.3294 0.2826 0.2540 1.0000\n H H25 1.0000 0.4867 0.7581 0.4560 1.0000\n H H26 1.0000 0.4230 0.2130 0.5108 1.0000\n H H27 1.0000 0.0566 0.4803 0.8965 1.0000\n H H28 1.0000 0.9434 0.5197 0.1035 1.0000\n H H29 1.0000 0.8267 0.6127 0.6297 1.0000\n H H30 1.0000 0.2676 0.3830 0.8047 1.0000\n H H31 1.0000 0.6706 0.7174 0.7460 1.0000\n H H32 1.0000 0.3267 0.3873 0.8703 1.0000\n O O1 1.0000 0.0518 0.3102 0.9082 1.0000\n O O2 1.0000 0.3111 0.7876 0.3017 1.0000\n O O3 1.0000 0.3625 0.1539 0.0803 1.0000\n O O4 1.0000 0.3866 0.8903 0.6557 1.0000\n O O5 1.0000 0.9518 0.2153 0.1141 1.0000\n O O6 1.0000 0.0438 0.0014 0.3701 1.0000\n O O7 1.0000 0.7008 0.5149 0.2210 1.0000\n O O8 1.0000 0.3076 0.3007 0.3666 1.0000\n O O9 1.0000 0.4482 0.3101 0.4082 1.0000\n O O10 1.0000 0.5438 0.9986 0.1299 1.0000\n O O11 1.0000 0.0482 0.7847 0.8859 1.0000\n O O12 1.0000 0.2992 0.4851 0.7790 1.0000\n O O13 1.0000 0.2008 0.4851 0.2790 1.0000\n O O14 1.0000 0.8766 0.2550 0.4557 1.0000\n O O15 1.0000 0.7900 0.0346 0.5739 1.0000\n O O16 1.0000 0.9562 0.9986 0.6299 1.0000\n O O17 1.0000 0.6889 0.2124 0.6983 1.0000\n O O18 1.0000 0.2100 0.9654 0.4261 1.0000\n O O19 1.0000 0.0501 0.5790 0.3877 1.0000\n O O20 1.0000 0.7100 0.0346 0.0739 1.0000\n O O21 1.0000 0.1134 0.8903 0.1557 1.0000\n O O22 1.0000 0.8076 0.6993 0.1334 1.0000\n O O23 1.0000 0.6234 0.2550 0.9557 1.0000\n O O24 1.0000 0.1924 0.3007 0.8666 1.0000\n O O25 1.0000 0.6375 0.8461 0.9197 1.0000\n O O26 1.0000 0.9482 0.6898 0.0918 1.0000\n O O27 1.0000 0.1234 0.7450 0.5443 1.0000\n O O28 1.0000 0.6924 0.6993 0.6334 1.0000\n O O29 1.0000 0.2900 0.9654 0.9261 1.0000\n O O30 1.0000 0.4499 0.5790 0.8877 1.0000\n O O31 1.0000 0.3766 0.7450 0.0443 1.0000\n O O32 1.0000 0.5518 0.6898 0.5918 1.0000\n O O33 1.0000 0.8111 0.2124 0.1983 1.0000\n O O34 1.0000 0.7992 0.5149 0.7210 1.0000\n O O35 1.0000 0.8625 0.8461 0.4197 1.0000\n O O36 1.0000 0.5501 0.4210 0.1123 1.0000\n O O37 1.0000 0.4518 0.7847 0.3859 1.0000\n O O38 1.0000 0.4562 0.0014 0.8701 1.0000\n O O39 1.0000 0.1889 0.7876 0.8017 1.0000\n O O40 1.0000 0.6134 0.1097 0.3443 1.0000\n O O41 1.0000 0.9499 0.4210 0.6123 1.0000\n O O42 1.0000 0.1375 0.1539 0.5803 1.0000\n O O43 1.0000 0.5482 0.2153 0.6141 1.0000\n O O44 1.0000 0.8866 0.1097 0.8443 1.0000\n Th Th1 1.0000 0.2930 0.8047 0.3378 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 68 and 1 that are 3.0600 Å from 68 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3Tb2(PS4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Tb2(PS4)4\n_chemical_formula_sum 'Ba12 Tb8 P16 S64'\n_cell_volume 2596.2952\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2896 0.1073 0.2728 1\n Ba Ba1 1 0.1166 0.2500 0.0000 1\n Ba Ba2 1 0.2104 0.6073 0.2272 1\n Ba Ba3 1 0.6166 0.2500 0.5000 1\n Ba Ba4 1 0.7104 0.6073 0.2728 1\n Ba Ba5 1 0.2104 0.8927 0.7728 1\n Ba Ba6 1 0.7896 0.3927 0.7728 1\n Ba Ba7 1 0.7896 0.1073 0.2272 1\n Ba Ba8 1 0.8834 0.7500 0.0000 1\n Ba Ba9 1 0.7104 0.8927 0.7272 1\n Ba Ba10 1 0.2896 0.3927 0.7272 1\n Ba Ba11 1 0.3834 0.7500 0.5000 1\n Tb Tb12 1 0.3716 0.6126 0.9265 1\n Tb Tb13 1 0.6284 0.3874 0.0735 1\n Tb Tb14 1 0.1284 0.3874 0.4265 1\n Tb Tb15 1 0.1284 0.1126 0.5735 1\n Tb Tb16 1 0.8716 0.6126 0.5735 1\n Tb Tb17 1 0.6284 0.1126 0.9265 1\n Tb Tb18 1 0.3716 0.8874 0.0735 1\n Tb Tb19 1 0.8716 0.8874 0.4265 1\n P P20 1 0.9961 0.1399 0.3977 1\n P P21 1 0.4961 0.3601 0.8977 1\n P P22 1 0.9961 0.3601 0.6023 1\n P P23 1 0.5039 0.8601 0.8977 1\n P P24 1 0.4371 0.0486 0.6310 1\n P P25 1 0.0039 0.8601 0.6023 1\n P P26 1 0.0039 0.6399 0.3977 1\n P P27 1 0.0629 0.5486 0.8690 1\n P P28 1 0.9371 0.0486 0.8690 1\n P P29 1 0.4371 0.4514 0.3690 1\n P P30 1 0.5039 0.6399 0.1023 1\n P P31 1 0.5629 0.9514 0.3690 1\n P P32 1 0.0629 0.9514 0.1310 1\n P P33 1 0.4961 0.1399 0.1023 1\n P P34 1 0.9371 0.4514 0.1310 1\n P P35 1 0.5629 0.5486 0.6310 1\n S S36 1 0.5640 0.7303 0.8488 1\n S S37 1 0.0048 0.0148 0.3329 1\n S S38 1 0.3857 0.6059 0.6497 1\n S S39 1 0.5640 0.7697 0.1512 1\n S S40 1 0.7083 0.8868 0.3087 1\n S S41 1 0.6143 0.3941 0.3503 1\n S S42 1 0.8885 0.0992 0.4829 1\n S S43 1 0.9360 0.2303 0.6512 1\n S S44 1 0.1797 0.3311 0.5682 1\n S S45 1 0.5048 0.0148 0.1671 1\n S S46 1 0.8805 0.4143 0.0326 1\n S S47 1 0.3805 0.4143 0.4674 1\n S S48 1 0.2083 0.8868 0.1913 1\n S S49 1 0.8857 0.8941 0.1497 1\n S S50 1 0.5692 0.3883 0.6470 1\n S S51 1 0.0692 0.1117 0.1470 1\n S S52 1 0.9308 0.8883 0.8530 1\n S S53 1 0.4308 0.8883 0.6470 1\n S S54 1 0.6143 0.1059 0.6497 1\n S S55 1 0.9952 0.5148 0.3329 1\n S S56 1 0.6195 0.9143 0.4674 1\n S S57 1 0.8805 0.0857 0.9674 1\n S S58 1 0.6797 0.1689 0.0682 1\n S S59 1 0.4308 0.6117 0.3530 1\n S S60 1 0.2917 0.3868 0.3087 1\n S S61 1 0.7917 0.3868 0.1913 1\n S S62 1 0.8885 0.4008 0.5171 1\n S S63 1 0.6797 0.3311 0.9318 1\n S S64 1 0.1797 0.1689 0.4318 1\n S S65 1 0.7083 0.6132 0.6913 1\n S S66 1 0.4952 0.5148 0.1671 1\n S S67 1 0.9952 0.9852 0.6671 1\n S S68 1 0.1115 0.5992 0.4829 1\n S S69 1 0.6115 0.5992 0.0171 1\n S S70 1 0.0640 0.7697 0.3488 1\n S S71 1 0.5048 0.4852 0.8329 1\n S S72 1 0.1195 0.5857 0.9674 1\n S S73 1 0.1195 0.9143 0.0326 1\n S S74 1 0.1115 0.9008 0.5171 1\n S S75 1 0.1143 0.3941 0.1497 1\n S S76 1 0.4360 0.2303 0.8488 1\n S S77 1 0.8857 0.6059 0.8503 1\n S S78 1 0.2083 0.6132 0.8087 1\n S S79 1 0.8203 0.6689 0.4318 1\n S S80 1 0.9360 0.2697 0.3488 1\n S S81 1 0.3885 0.4008 0.9829 1\n S S82 1 0.0048 0.4852 0.6671 1\n S S83 1 0.3805 0.0857 0.5326 1\n S S84 1 0.4952 0.9852 0.8329 1\n S S85 1 0.9308 0.6117 0.1470 1\n S S86 1 0.3203 0.6689 0.0682 1\n S S87 1 0.3885 0.0992 0.0171 1\n S S88 1 0.6195 0.5857 0.5326 1\n S S89 1 0.6115 0.9008 0.9829 1\n S S90 1 0.2917 0.1132 0.6913 1\n S S91 1 0.5692 0.1117 0.3530 1\n S S92 1 0.4360 0.2697 0.1512 1\n S S93 1 0.0640 0.7303 0.6512 1\n S S94 1 0.1143 0.1059 0.8503 1\n S S95 1 0.0692 0.3883 0.8530 1\n S S96 1 0.3857 0.8941 0.3503 1\n S S97 1 0.7917 0.1132 0.8087 1\n S S98 1 0.3203 0.8311 0.9318 1\n S S99 1 0.8203 0.8311 0.5682 1\n", + "output": "data_image0\n_chemical_formula_structural Ba12Tb8P16S64At\n_chemical_formula_sum \"Ba12 Tb8 P16 S64 At1\"\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2896 0.1073 0.2728 1.0000\n Ba Ba2 1.0000 0.1166 0.2500 0.0000 1.0000\n Ba Ba3 1.0000 0.2104 0.6073 0.2272 1.0000\n Ba Ba4 1.0000 0.6166 0.2500 0.5000 1.0000\n Ba Ba5 1.0000 0.7104 0.6073 0.2728 1.0000\n Ba Ba6 1.0000 0.2104 0.8927 0.7728 1.0000\n Ba Ba7 1.0000 0.7896 0.3927 0.7728 1.0000\n Ba Ba8 1.0000 0.7896 0.1073 0.2272 1.0000\n Ba Ba9 1.0000 0.8834 0.7500 0.0000 1.0000\n Ba Ba10 1.0000 0.7104 0.8927 0.7272 1.0000\n Ba Ba11 1.0000 0.2896 0.3927 0.7272 1.0000\n Ba Ba12 1.0000 0.3834 0.7500 0.5000 1.0000\n Tb Tb1 1.0000 0.3716 0.6126 0.9265 1.0000\n Tb Tb2 1.0000 0.6284 0.3874 0.0735 1.0000\n Tb Tb3 1.0000 0.1284 0.3874 0.4265 1.0000\n Tb Tb4 1.0000 0.1284 0.1126 0.5735 1.0000\n Tb Tb5 1.0000 0.8716 0.6126 0.5735 1.0000\n Tb Tb6 1.0000 0.6284 0.1126 0.9265 1.0000\n Tb Tb7 1.0000 0.3716 0.8874 0.0735 1.0000\n Tb Tb8 1.0000 0.8716 0.8874 0.4265 1.0000\n P P1 1.0000 0.9961 0.1399 0.3977 1.0000\n P P2 1.0000 0.4961 0.3601 0.8977 1.0000\n P P3 1.0000 0.9961 0.3601 0.6023 1.0000\n P P4 1.0000 0.5039 0.8601 0.8977 1.0000\n P P5 1.0000 0.4371 0.0486 0.6310 1.0000\n P P6 1.0000 0.0039 0.8601 0.6023 1.0000\n P P7 1.0000 0.0039 0.6399 0.3977 1.0000\n P P8 1.0000 0.0629 0.5486 0.8690 1.0000\n P P9 1.0000 0.9371 0.0486 0.8690 1.0000\n P P10 1.0000 0.4371 0.4514 0.3690 1.0000\n P P11 1.0000 0.5039 0.6399 0.1023 1.0000\n P P12 1.0000 0.5629 0.9514 0.3690 1.0000\n P P13 1.0000 0.0629 0.9514 0.1310 1.0000\n P P14 1.0000 0.4961 0.1399 0.1023 1.0000\n P P15 1.0000 0.9371 0.4514 0.1310 1.0000\n P P16 1.0000 0.5629 0.5486 0.6310 1.0000\n S S1 1.0000 0.5640 0.7303 0.8488 1.0000\n S S2 1.0000 0.0048 0.0148 0.3329 1.0000\n S S3 1.0000 0.3857 0.6059 0.6497 1.0000\n S S4 1.0000 0.5640 0.7697 0.1512 1.0000\n S S5 1.0000 0.7083 0.8868 0.3087 1.0000\n S S6 1.0000 0.6143 0.3941 0.3503 1.0000\n S S7 1.0000 0.8885 0.0992 0.4829 1.0000\n S S8 1.0000 0.9360 0.2303 0.6512 1.0000\n S S9 1.0000 0.1797 0.3311 0.5682 1.0000\n S S10 1.0000 0.5048 0.0148 0.1671 1.0000\n S S11 1.0000 0.8805 0.4143 0.0326 1.0000\n S S12 1.0000 0.3805 0.4143 0.4674 1.0000\n S S13 1.0000 0.2083 0.8868 0.1913 1.0000\n S S14 1.0000 0.8857 0.8941 0.1497 1.0000\n S S15 1.0000 0.5692 0.3883 0.6470 1.0000\n S S16 1.0000 0.0692 0.1117 0.1470 1.0000\n S S17 1.0000 0.9308 0.8883 0.8530 1.0000\n S S18 1.0000 0.4308 0.8883 0.6470 1.0000\n S S19 1.0000 0.6143 0.1059 0.6497 1.0000\n S S20 1.0000 0.9952 0.5148 0.3329 1.0000\n S S21 1.0000 0.6195 0.9143 0.4674 1.0000\n S S22 1.0000 0.8805 0.0857 0.9674 1.0000\n S S23 1.0000 0.6797 0.1689 0.0682 1.0000\n S S24 1.0000 0.4308 0.6117 0.3530 1.0000\n S S25 1.0000 0.2917 0.3868 0.3087 1.0000\n S S26 1.0000 0.7917 0.3868 0.1913 1.0000\n S S27 1.0000 0.8885 0.4008 0.5171 1.0000\n S S28 1.0000 0.6797 0.3311 0.9318 1.0000\n S S29 1.0000 0.1797 0.1689 0.4318 1.0000\n S S30 1.0000 0.7083 0.6132 0.6913 1.0000\n S S31 1.0000 0.4952 0.5148 0.1671 1.0000\n S S32 1.0000 0.9952 0.9852 0.6671 1.0000\n S S33 1.0000 0.1115 0.5992 0.4829 1.0000\n S S34 1.0000 0.6115 0.5992 0.0171 1.0000\n S S35 1.0000 0.0640 0.7697 0.3488 1.0000\n S S36 1.0000 0.5048 0.4852 0.8329 1.0000\n S S37 1.0000 0.1195 0.5857 0.9674 1.0000\n S S38 1.0000 0.1195 0.9143 0.0326 1.0000\n S S39 1.0000 0.1115 0.9008 0.5171 1.0000\n S S40 1.0000 0.1143 0.3941 0.1497 1.0000\n S S41 1.0000 0.4360 0.2303 0.8488 1.0000\n S S42 1.0000 0.8857 0.6059 0.8503 1.0000\n S S43 1.0000 0.2083 0.6132 0.8087 1.0000\n S S44 1.0000 0.8203 0.6689 0.4318 1.0000\n S S45 1.0000 0.9360 0.2697 0.3488 1.0000\n S S46 1.0000 0.3885 0.4008 0.9829 1.0000\n S S47 1.0000 0.0048 0.4852 0.6671 1.0000\n S S48 1.0000 0.3805 0.0857 0.5326 1.0000\n S S49 1.0000 0.4952 0.9852 0.8329 1.0000\n S S50 1.0000 0.9308 0.6117 0.1470 1.0000\n S S51 1.0000 0.3203 0.6689 0.0682 1.0000\n S S52 1.0000 0.3885 0.0992 0.0171 1.0000\n S S53 1.0000 0.6195 0.5857 0.5326 1.0000\n S S54 1.0000 0.6115 0.9008 0.9829 1.0000\n S S55 1.0000 0.2917 0.1132 0.6913 1.0000\n S S56 1.0000 0.5692 0.1117 0.3530 1.0000\n S S57 1.0000 0.4360 0.2697 0.1512 1.0000\n S S58 1.0000 0.0640 0.7303 0.6512 1.0000\n S S59 1.0000 0.1143 0.1059 0.8503 1.0000\n S S60 1.0000 0.0692 0.3883 0.8530 1.0000\n S S61 1.0000 0.3857 0.8941 0.3503 1.0000\n S S62 1.0000 0.7917 0.1132 0.8087 1.0000\n S S63 1.0000 0.3203 0.8311 0.9318 1.0000\n S S64 1.0000 0.8203 0.8311 0.5682 1.0000\n At At1 1.0000 0.1130 0.4965 0.3409 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 10 and 4 that are 2.4000 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2Si2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si2O5\n_chemical_formula_sum 'Na8 Si8 O20'\n_cell_volume 461.2815\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5713 0.4347 0.2733 1\n Na Na1 1 0.0985 0.6894 0.1920 1\n Na Na2 1 0.0713 0.0653 0.7733 1\n Na Na3 1 0.0985 0.1894 0.3080 1\n Na Na4 1 0.0713 0.5653 0.7267 1\n Na Na5 1 0.5713 0.9347 0.2267 1\n Na Na6 1 0.5985 0.8106 0.6920 1\n Na Na7 1 0.5985 0.3106 0.8080 1\n Si Si8 1 0.5225 0.9476 0.9315 1\n Si Si9 1 0.0225 0.5524 0.4315 1\n Si Si10 1 0.5225 0.4476 0.5685 1\n Si Si11 1 0.6421 0.1086 0.4746 1\n Si Si12 1 0.1421 0.3914 0.9746 1\n Si Si13 1 0.1421 0.8914 0.5254 1\n Si Si14 1 0.0225 0.0524 0.0685 1\n Si Si15 1 0.6421 0.6086 0.0254 1\n O O16 1 0.1901 0.9714 0.9612 1\n O O17 1 0.9730 0.0577 0.4861 1\n O O18 1 0.5791 0.6658 0.1511 1\n O O19 1 0.0791 0.8342 0.6511 1\n O O20 1 0.0791 0.3342 0.8489 1\n O O21 1 0.5880 0.0290 0.8131 1\n O O22 1 0.0841 0.2510 0.0716 1\n O O23 1 0.6901 0.5286 0.4612 1\n O O24 1 0.4730 0.4423 0.9861 1\n O O25 1 0.0880 0.4710 0.3131 1\n O O26 1 0.5841 0.7490 0.9284 1\n O O27 1 0.9730 0.5577 0.0139 1\n O O28 1 0.6901 0.0286 0.0388 1\n O O29 1 0.0841 0.7510 0.4284 1\n O O30 1 0.4730 0.9423 0.5139 1\n O O31 1 0.5880 0.5290 0.6869 1\n O O32 1 0.5841 0.2490 0.5716 1\n O O33 1 0.0880 0.9710 0.1869 1\n O O34 1 0.5791 0.1658 0.3489 1\n O O35 1 0.1901 0.4714 0.5388 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Si8O20Ar\n_chemical_formula_sum \"Na8 Si8 O20 Ar1\"\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5713 0.4347 0.2733 1.0000\n Na Na2 1.0000 0.0985 0.6894 0.1920 1.0000\n Na Na3 1.0000 0.0713 0.0653 0.7733 1.0000\n Na Na4 1.0000 0.0985 0.1894 0.3080 1.0000\n Na Na5 1.0000 0.0713 0.5653 0.7267 1.0000\n Na Na6 1.0000 0.5713 0.9347 0.2267 1.0000\n Na Na7 1.0000 0.5985 0.8106 0.6920 1.0000\n Na Na8 1.0000 0.5985 0.3106 0.8080 1.0000\n Si Si1 1.0000 0.5225 0.9476 0.9315 1.0000\n Si Si2 1.0000 0.0225 0.5524 0.4315 1.0000\n Si Si3 1.0000 0.5225 0.4476 0.5685 1.0000\n Si Si4 1.0000 0.6421 0.1086 0.4746 1.0000\n Si Si5 1.0000 0.1421 0.3914 0.9746 1.0000\n Si Si6 1.0000 0.1421 0.8914 0.5254 1.0000\n Si Si7 1.0000 0.0225 0.0524 0.0685 1.0000\n Si Si8 1.0000 0.6421 0.6086 0.0254 1.0000\n O O1 1.0000 0.1901 0.9714 0.9612 1.0000\n O O2 1.0000 0.9730 0.0577 0.4861 1.0000\n O O3 1.0000 0.5791 0.6658 0.1511 1.0000\n O O4 1.0000 0.0791 0.8342 0.6511 1.0000\n O O5 1.0000 0.0791 0.3342 0.8489 1.0000\n O O6 1.0000 0.5880 0.0290 0.8131 1.0000\n O O7 1.0000 0.0841 0.2510 0.0716 1.0000\n O O8 1.0000 0.6901 0.5286 0.4612 1.0000\n O O9 1.0000 0.4730 0.4423 0.9861 1.0000\n O O10 1.0000 0.0880 0.4710 0.3131 1.0000\n O O11 1.0000 0.5841 0.7490 0.9284 1.0000\n O O12 1.0000 0.9730 0.5577 0.0139 1.0000\n O O13 1.0000 0.6901 0.0286 0.0388 1.0000\n O O14 1.0000 0.0841 0.7510 0.4284 1.0000\n O O15 1.0000 0.4730 0.9423 0.5139 1.0000\n O O16 1.0000 0.5880 0.5290 0.6869 1.0000\n O O17 1.0000 0.5841 0.2490 0.5716 1.0000\n O O18 1.0000 0.0880 0.9710 0.1869 1.0000\n O O19 1.0000 0.5791 0.1658 0.3489 1.0000\n O O20 1.0000 0.1901 0.4714 0.5388 1.0000\n Ar Ar1 1.0000 0.1639 0.5411 0.6942 1.0000\n" + }, + { + "action_prompt": "Insert Cr between atoms at indices 8 and 6 that are 1.5500 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_VF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VF4\n_chemical_formula_sum 'V2 F8'\n_cell_volume 125.0180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5000 0.5000 0.0000 1\n V V1 1 -0.0000 0.0000 0.0000 1\n F F2 1 0.1901 0.6530 0.0902 1\n F F3 1 0.6901 0.8470 0.9098 1\n F F4 1 0.3941 0.6478 0.6439 1\n F F5 1 0.8941 0.8522 0.3561 1\n F F6 1 0.6059 0.3522 0.3561 1\n F F7 1 0.1059 0.1478 0.6439 1\n F F8 1 0.3099 0.1530 0.0902 1\n F F9 1 0.8099 0.3470 0.9098 1\n", + "output": "data_image0\n_chemical_formula_structural V2F8Cr\n_chemical_formula_sum \"V2 F8 Cr1\"\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5000 0.5000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.1901 0.6530 0.0902 1.0000\n F F2 1.0000 0.6901 0.8470 0.9098 1.0000\n F F3 1.0000 0.3941 0.6478 0.6439 1.0000\n F F4 1.0000 0.8941 0.8522 0.3561 1.0000\n F F5 1.0000 0.6059 0.3522 0.3561 1.0000\n F F6 1.0000 0.1059 0.1478 0.6439 1.0000\n F F7 1.0000 0.3099 0.1530 0.0902 1.0000\n F F8 1.0000 0.8099 0.3470 0.9098 1.0000\n Cr Cr1 1.0000 0.4859 0.2715 0.2483 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 10 and 21 that are 2.7500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_KTe3O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe3O6F\n_chemical_formula_sum 'K2 Te6 O12 F2'\n_cell_volume 381.9535\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1528 0.1528 0.1528 1\n K K1 1 0.8472 0.8472 0.8472 1\n Te Te2 1 0.6472 0.8785 0.3655 1\n Te Te3 1 0.1215 0.6345 0.3528 1\n Te Te4 1 0.6345 0.3528 0.1215 1\n Te Te5 1 0.8785 0.3655 0.6472 1\n Te Te6 1 0.3655 0.6472 0.8785 1\n Te Te7 1 0.3528 0.1215 0.6345 1\n O O8 1 0.9556 0.4521 0.3491 1\n O O9 1 0.3491 0.9556 0.4521 1\n O O10 1 0.5479 0.6509 0.0444 1\n O O11 1 0.4521 0.3491 0.9556 1\n O O12 1 0.6570 0.0624 0.1475 1\n O O13 1 0.1475 0.6570 0.0624 1\n O O14 1 0.0624 0.1475 0.6570 1\n O O15 1 0.0444 0.5479 0.6509 1\n O O16 1 0.3430 0.9376 0.8525 1\n O O17 1 0.9376 0.8525 0.3430 1\n O O18 1 0.8525 0.3430 0.9376 1\n O O19 1 0.6509 0.0444 0.5479 1\n F F20 1 0.6503 0.6503 0.6503 1\n F F21 1 0.3497 0.3497 0.3497 1\n", + "output": "data_image0\n_chemical_formula_structural K2Te6O12F2In\n_chemical_formula_sum \"K2 Te6 O12 F2 In1\"\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1528 0.1528 0.1528 1.0000\n K K2 1.0000 0.8472 0.8472 0.8472 1.0000\n Te Te1 1.0000 0.6472 0.8785 0.3655 1.0000\n Te Te2 1.0000 0.1215 0.6345 0.3528 1.0000\n Te Te3 1.0000 0.6345 0.3528 0.1215 1.0000\n Te Te4 1.0000 0.8785 0.3655 0.6472 1.0000\n Te Te5 1.0000 0.3655 0.6472 0.8785 1.0000\n Te Te6 1.0000 0.3528 0.1215 0.6345 1.0000\n O O1 1.0000 0.9556 0.4521 0.3491 1.0000\n O O2 1.0000 0.3491 0.9556 0.4521 1.0000\n O O3 1.0000 0.5479 0.6509 0.0444 1.0000\n O O4 1.0000 0.4521 0.3491 0.9556 1.0000\n O O5 1.0000 0.6570 0.0624 0.1475 1.0000\n O O6 1.0000 0.1475 0.6570 0.0624 1.0000\n O O7 1.0000 0.0624 0.1475 0.6570 1.0000\n O O8 1.0000 0.0444 0.5479 0.6509 1.0000\n O O9 1.0000 0.3430 0.9376 0.8525 1.0000\n O O10 1.0000 0.9376 0.8525 0.3430 1.0000\n O O11 1.0000 0.8525 0.3430 0.9376 1.0000\n O O12 1.0000 0.6509 0.0444 0.5479 1.0000\n F F1 1.0000 0.6503 0.6503 0.6503 1.0000\n F F2 1.0000 0.3497 0.3497 0.3497 1.0000\n In In1 1.0000 0.3806 0.3967 0.3020 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 22 and 15 that are 3.0600 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_NaV6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV6O11\n_chemical_formula_sum 'Na2 V12 O22'\n_cell_volume 409.2916\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.7500 1\n Na Na1 1 0.3333 0.6667 0.2500 1\n V V2 1 0.5000 0.0000 0.0000 1\n V V3 1 0.0000 0.0000 0.1502 1\n V V4 1 0.0000 0.0000 0.6502 1\n V V5 1 0.5000 0.5000 0.0000 1\n V V6 1 0.5000 0.5000 0.5000 1\n V V7 1 0.0000 0.0000 0.3498 1\n V V8 1 0.0000 0.0000 0.8498 1\n V V9 1 0.0000 0.5000 0.0000 1\n V V10 1 0.6667 0.3333 0.2500 1\n V V11 1 0.0000 0.5000 0.5000 1\n V V12 1 0.3333 0.6667 0.7500 1\n V V13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.6610 0.8305 0.4273 1\n O O15 1 0.1695 0.8305 0.0727 1\n O O16 1 0.7337 0.8668 0.2500 1\n O O17 1 0.2663 0.1332 0.7500 1\n O O18 1 0.1332 0.8668 0.2500 1\n O O19 1 0.1332 0.2663 0.2500 1\n O O20 1 0.3390 0.1695 0.9273 1\n O O21 1 0.1695 0.3390 0.0727 1\n O O22 1 0.8305 0.6610 0.5727 1\n O O23 1 0.8305 0.1695 0.9273 1\n O O24 1 0.8668 0.1332 0.7500 1\n O O25 1 0.3333 0.6667 0.5866 1\n O O26 1 0.1695 0.3390 0.4273 1\n O O27 1 0.1695 0.8305 0.4273 1\n O O28 1 0.8305 0.1695 0.5727 1\n O O29 1 0.6667 0.3333 0.0866 1\n O O30 1 0.6610 0.8305 0.0727 1\n O O31 1 0.8305 0.6610 0.9273 1\n O O32 1 0.3390 0.1695 0.5727 1\n O O33 1 0.3333 0.6667 0.9134 1\n O O34 1 0.6667 0.3333 0.4134 1\n O O35 1 0.8668 0.7337 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na2V12O22Am\n_chemical_formula_sum \"Na2 V12 O22 Am1\"\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.7500 1.0000\n Na Na2 1.0000 0.3333 0.6667 0.2500 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.1502 1.0000\n V V3 1.0000 0.0000 0.0000 0.6502 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.0000 0.0000 0.3498 1.0000\n V V7 1.0000 0.0000 0.0000 0.8498 1.0000\n V V8 1.0000 0.0000 0.5000 0.0000 1.0000\n V V9 1.0000 0.6667 0.3333 0.2500 1.0000\n V V10 1.0000 0.0000 0.5000 0.5000 1.0000\n V V11 1.0000 0.3333 0.6667 0.7500 1.0000\n V V12 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6610 0.8305 0.4273 1.0000\n O O2 1.0000 0.1695 0.8305 0.0727 1.0000\n O O3 1.0000 0.7337 0.8668 0.2500 1.0000\n O O4 1.0000 0.2663 0.1332 0.7500 1.0000\n O O5 1.0000 0.1332 0.8668 0.2500 1.0000\n O O6 1.0000 0.1332 0.2663 0.2500 1.0000\n O O7 1.0000 0.3390 0.1695 0.9273 1.0000\n O O8 1.0000 0.1695 0.3390 0.0727 1.0000\n O O9 1.0000 0.8305 0.6610 0.5727 1.0000\n O O10 1.0000 0.8305 0.1695 0.9273 1.0000\n O O11 1.0000 0.8668 0.1332 0.7500 1.0000\n O O12 1.0000 0.3333 0.6667 0.5866 1.0000\n O O13 1.0000 0.1695 0.3390 0.4273 1.0000\n O O14 1.0000 0.1695 0.8305 0.4273 1.0000\n O O15 1.0000 0.8305 0.1695 0.5727 1.0000\n O O16 1.0000 0.6667 0.3333 0.0866 1.0000\n O O17 1.0000 0.6610 0.8305 0.0727 1.0000\n O O18 1.0000 0.8305 0.6610 0.9273 1.0000\n O O19 1.0000 0.3390 0.1695 0.5727 1.0000\n O O20 1.0000 0.3333 0.6667 0.9134 1.0000\n O O21 1.0000 0.6667 0.3333 0.4134 1.0000\n O O22 1.0000 0.8668 0.7337 0.7500 1.0000\n Am Am1 1.0000 0.5829 0.7245 0.3854 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 25 and 1 that are 0.5500 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_K4MnMo4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4MnMo4O15\n_chemical_formula_sum 'K8 Mn2 Mo8 O30'\n_cell_volume 808.3667\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9117 0.6069 0.1403 1\n K K1 1 0.3931 0.3048 0.1403 1\n K K2 1 0.0883 0.3931 0.8597 1\n K K3 1 0.6069 0.6952 0.8597 1\n K K4 1 0.0000 0.0000 0.0000 1\n K K5 1 0.3048 0.9117 0.8597 1\n K K6 1 0.6952 0.0883 0.1403 1\n K K7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.6667 0.3333 0.4666 1\n Mn Mn9 1 0.3333 0.6667 0.5334 1\n Mo Mo10 1 0.0171 0.3420 0.3602 1\n Mo Mo11 1 0.6751 0.0171 0.6398 1\n Mo Mo12 1 0.3333 0.6667 0.1422 1\n Mo Mo13 1 0.6580 0.6751 0.3602 1\n Mo Mo14 1 0.6667 0.3333 0.8578 1\n Mo Mo15 1 0.3420 0.3249 0.6398 1\n Mo Mo16 1 0.3249 0.9829 0.3602 1\n Mo Mo17 1 0.9829 0.6580 0.6398 1\n O O18 1 0.4799 0.8225 0.0496 1\n O O19 1 0.2184 0.2111 0.7913 1\n O O20 1 0.5201 0.1775 0.9504 1\n O O21 1 0.6657 0.1865 0.6623 1\n O O22 1 0.1865 0.5208 0.3377 1\n O O23 1 0.2752 0.2584 0.4464 1\n O O24 1 0.4941 0.8573 0.6604 1\n O O25 1 0.7816 0.7889 0.2087 1\n O O26 1 0.5059 0.1427 0.3396 1\n O O27 1 0.8135 0.4792 0.6623 1\n O O28 1 0.9832 0.7248 0.4464 1\n O O29 1 0.4792 0.6657 0.3377 1\n O O30 1 0.8573 0.3633 0.3396 1\n O O31 1 0.6574 0.4799 0.9504 1\n O O32 1 0.3426 0.5201 0.0496 1\n O O33 1 0.1775 0.6574 0.0496 1\n O O34 1 0.3633 0.5059 0.6604 1\n O O35 1 0.6367 0.4941 0.3396 1\n O O36 1 0.0168 0.2752 0.5536 1\n O O37 1 0.2111 0.9927 0.2087 1\n O O38 1 0.1427 0.6367 0.6604 1\n O O39 1 0.2584 0.9832 0.5536 1\n O O40 1 0.0073 0.2184 0.2087 1\n O O41 1 0.7889 0.0073 0.7913 1\n O O42 1 0.8225 0.3426 0.9504 1\n O O43 1 0.5208 0.3343 0.6623 1\n O O44 1 0.7416 0.0168 0.4464 1\n O O45 1 0.7248 0.7416 0.5536 1\n O O46 1 0.3343 0.8135 0.3377 1\n O O47 1 0.9927 0.7816 0.7913 1\n", + "output": "data_image0\n_chemical_formula_structural K8Mn2Mo8O30Db\n_chemical_formula_sum \"K8 Mn2 Mo8 O30 Db1\"\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9117 0.6069 0.1403 1.0000\n K K2 1.0000 0.3931 0.3048 0.1403 1.0000\n K K3 1.0000 0.0883 0.3931 0.8597 1.0000\n K K4 1.0000 0.6069 0.6952 0.8597 1.0000\n K K5 1.0000 0.0000 0.0000 0.0000 1.0000\n K K6 1.0000 0.3048 0.9117 0.8597 1.0000\n K K7 1.0000 0.6952 0.0883 0.1403 1.0000\n K K8 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.6667 0.3333 0.4666 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.5334 1.0000\n Mo Mo1 1.0000 0.0171 0.3420 0.3602 1.0000\n Mo Mo2 1.0000 0.6751 0.0171 0.6398 1.0000\n Mo Mo3 1.0000 0.3333 0.6667 0.1422 1.0000\n Mo Mo4 1.0000 0.6580 0.6751 0.3602 1.0000\n Mo Mo5 1.0000 0.6667 0.3333 0.8578 1.0000\n Mo Mo6 1.0000 0.3420 0.3249 0.6398 1.0000\n Mo Mo7 1.0000 0.3249 0.9829 0.3602 1.0000\n Mo Mo8 1.0000 0.9829 0.6580 0.6398 1.0000\n O O1 1.0000 0.4799 0.8225 0.0496 1.0000\n O O2 1.0000 0.2184 0.2111 0.7913 1.0000\n O O3 1.0000 0.5201 0.1775 0.9504 1.0000\n O O4 1.0000 0.6657 0.1865 0.6623 1.0000\n O O5 1.0000 0.1865 0.5208 0.3377 1.0000\n O O6 1.0000 0.2752 0.2584 0.4464 1.0000\n O O7 1.0000 0.4941 0.8573 0.6604 1.0000\n O O8 1.0000 0.7816 0.7889 0.2087 1.0000\n O O9 1.0000 0.5059 0.1427 0.3396 1.0000\n O O10 1.0000 0.8135 0.4792 0.6623 1.0000\n O O11 1.0000 0.9832 0.7248 0.4464 1.0000\n O O12 1.0000 0.4792 0.6657 0.3377 1.0000\n O O13 1.0000 0.8573 0.3633 0.3396 1.0000\n O O14 1.0000 0.6574 0.4799 0.9504 1.0000\n O O15 1.0000 0.3426 0.5201 0.0496 1.0000\n O O16 1.0000 0.1775 0.6574 0.0496 1.0000\n O O17 1.0000 0.3633 0.5059 0.6604 1.0000\n O O18 1.0000 0.6367 0.4941 0.3396 1.0000\n O O19 1.0000 0.0168 0.2752 0.5536 1.0000\n O O20 1.0000 0.2111 0.9927 0.2087 1.0000\n O O21 1.0000 0.1427 0.6367 0.6604 1.0000\n O O22 1.0000 0.2584 0.9832 0.5536 1.0000\n O O23 1.0000 0.0073 0.2184 0.2087 1.0000\n O O24 1.0000 0.7889 0.0073 0.7913 1.0000\n O O25 1.0000 0.8225 0.3426 0.9504 1.0000\n O O26 1.0000 0.5208 0.3343 0.6623 1.0000\n O O27 1.0000 0.7416 0.0168 0.4464 1.0000\n O O28 1.0000 0.7248 0.7416 0.5536 1.0000\n O O29 1.0000 0.3343 0.8135 0.3377 1.0000\n O O30 1.0000 0.9927 0.7816 0.7913 1.0000\n Db Db1 1.0000 0.7364 0.7325 0.2008 1.0000\n" + }, + { + "action_prompt": "Insert Re between atoms at indices 17 and 2 that are 0.7700 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Tl2C3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2C3O4\n_chemical_formula_sum 'Tl4 C6 O8'\n_cell_volume 326.0067\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8644 0.6053 0.6575 1\n Tl Tl1 1 0.3947 0.1356 0.3425 1\n Tl Tl2 1 0.7529 0.4289 0.2045 1\n Tl Tl3 1 0.5711 0.2471 0.7955 1\n C C4 1 0.1753 0.9213 0.9692 1\n C C5 1 0.0346 0.9654 0.5000 1\n C C6 1 0.0787 0.8247 0.0308 1\n C C7 1 0.2636 0.7364 0.5000 1\n C C8 1 0.2742 0.0523 0.9000 1\n C C9 1 0.9477 0.7258 0.1000 1\n O O10 1 0.4184 0.0059 0.7551 1\n O O11 1 0.0353 0.1415 0.4648 1\n O O12 1 0.2050 0.2085 0.9910 1\n O O13 1 0.4366 0.7405 0.4336 1\n O O14 1 0.9941 0.5816 0.2449 1\n O O15 1 0.2595 0.5634 0.5664 1\n O O16 1 0.8585 0.9647 0.5352 1\n O O17 1 0.7915 0.7950 0.0090 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4C6O8Re\n_chemical_formula_sum \"Tl4 C6 O8 Re1\"\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8644 0.6053 0.6575 1.0000\n Tl Tl2 1.0000 0.3947 0.1356 0.3425 1.0000\n Tl Tl3 1.0000 0.7529 0.4289 0.2045 1.0000\n Tl Tl4 1.0000 0.5711 0.2471 0.7955 1.0000\n C C1 1.0000 0.1753 0.9213 0.9692 1.0000\n C C2 1.0000 0.0346 0.9654 0.5000 1.0000\n C C3 1.0000 0.0787 0.8247 0.0308 1.0000\n C C4 1.0000 0.2636 0.7364 0.5000 1.0000\n C C5 1.0000 0.2742 0.0523 0.9000 1.0000\n C C6 1.0000 0.9477 0.7258 0.1000 1.0000\n O O1 1.0000 0.4184 0.0059 0.7551 1.0000\n O O2 1.0000 0.0353 0.1415 0.4648 1.0000\n O O3 1.0000 0.2050 0.2085 0.9910 1.0000\n O O4 1.0000 0.4366 0.7405 0.4336 1.0000\n O O5 1.0000 0.9941 0.5816 0.2449 1.0000\n O O6 1.0000 0.2595 0.5634 0.5664 1.0000\n O O7 1.0000 0.8585 0.9647 0.5352 1.0000\n O O8 1.0000 0.7915 0.7950 0.0090 1.0000\n Re Re1 1.0000 0.7811 0.6966 0.0616 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 1 and 10 that are 1.1400 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_RbNaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNaTiO3\n_chemical_formula_sum 'Rb2 Na2 Ti2 O6'\n_cell_volume 185.8092\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7325 0.2675 0.7500 1\n Rb Rb1 1 0.2675 0.7325 0.2500 1\n Na Na2 1 0.4245 0.5755 0.7500 1\n Na Na3 1 0.5755 0.4245 0.2500 1\n Ti Ti4 1 0.9484 0.0516 0.2500 1\n Ti Ti5 1 0.0516 0.9484 0.7500 1\n O O6 1 0.7774 0.7952 0.9979 1\n O O7 1 0.2048 0.2226 0.5021 1\n O O8 1 0.7896 0.2104 0.2500 1\n O O9 1 0.2226 0.2048 0.0021 1\n O O10 1 0.7952 0.7774 0.4979 1\n O O11 1 0.2104 0.7896 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Na2Ti2O6K\n_chemical_formula_sum \"Rb2 Na2 Ti2 O6 K1\"\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7325 0.2675 0.7500 1.0000\n Rb Rb2 1.0000 0.2675 0.7325 0.2500 1.0000\n Na Na1 1.0000 0.4245 0.5755 0.7500 1.0000\n Na Na2 1.0000 0.5755 0.4245 0.2500 1.0000\n Ti Ti1 1.0000 0.9484 0.0516 0.2500 1.0000\n Ti Ti2 1.0000 0.0516 0.9484 0.7500 1.0000\n O O1 1.0000 0.7774 0.7952 0.9979 1.0000\n O O2 1.0000 0.2048 0.2226 0.5021 1.0000\n O O3 1.0000 0.7896 0.2104 0.2500 1.0000\n O O4 1.0000 0.2226 0.2048 0.0021 1.0000\n O O5 1.0000 0.7952 0.7774 0.4979 1.0000\n O O6 1.0000 0.2104 0.7896 0.7500 1.0000\n K K1 1.0000 0.4386 0.7471 0.3304 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 13 and 29 that are 1.8800 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Na3Ce2C4O12F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Ce2C4O12F\n_chemical_formula_sum 'Na6 Ce4 C8 O24 F2'\n_cell_volume 520.1923\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.9772 1\n Na Na1 1 0.6667 0.3333 0.5228 1\n Na Na2 1 0.3333 0.6667 0.4772 1\n Na Na3 1 0.3333 0.6667 0.0228 1\n Na Na4 1 0.0000 0.0000 0.7500 1\n Na Na5 1 0.0000 0.0000 0.2500 1\n Ce Ce6 1 0.3333 0.6667 0.6454 1\n Ce Ce7 1 0.6667 0.3333 0.3546 1\n Ce Ce8 1 0.3333 0.6667 0.8546 1\n Ce Ce9 1 0.6667 0.3333 0.1454 1\n C C10 1 0.0000 0.0000 0.4367 1\n C C11 1 0.6667 0.3333 0.8232 1\n C C12 1 0.0000 0.0000 0.9367 1\n C C13 1 0.0000 0.0000 0.0633 1\n C C14 1 0.3333 0.6667 0.3232 1\n C C15 1 0.3333 0.6667 0.1768 1\n C C16 1 0.0000 0.0000 0.5633 1\n C C17 1 0.6667 0.3333 0.6768 1\n O O18 1 0.2931 0.1465 0.0624 1\n O O19 1 0.8125 0.1875 0.6755 1\n O O20 1 0.1465 0.8535 0.9376 1\n O O21 1 0.7069 0.8535 0.5624 1\n O O22 1 0.8535 0.7069 0.0624 1\n O O23 1 0.1465 0.2931 0.5624 1\n O O24 1 0.6251 0.8125 0.3245 1\n O O25 1 0.1875 0.8125 0.1755 1\n O O26 1 0.1465 0.8535 0.5624 1\n O O27 1 0.3749 0.1875 0.8245 1\n O O28 1 0.8125 0.6251 0.8245 1\n O O29 1 0.8535 0.1465 0.0624 1\n O O30 1 0.1875 0.3749 0.3245 1\n O O31 1 0.1875 0.8125 0.3245 1\n O O32 1 0.3749 0.1875 0.6755 1\n O O33 1 0.1875 0.3749 0.1755 1\n O O34 1 0.8125 0.6251 0.6755 1\n O O35 1 0.8535 0.7069 0.4376 1\n O O36 1 0.2931 0.1465 0.4376 1\n O O37 1 0.8535 0.1465 0.4376 1\n O O38 1 0.7069 0.8535 0.9376 1\n O O39 1 0.1465 0.2931 0.9376 1\n O O40 1 0.6251 0.8125 0.1755 1\n O O41 1 0.8125 0.1875 0.8245 1\n F F42 1 0.6667 0.3333 0.2500 1\n F F43 1 0.3333 0.6667 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Ce4C8O24F2Ar\n_chemical_formula_sum \"Na6 Ce4 C8 O24 F2 Ar1\"\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.9772 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.5228 1.0000\n Na Na3 1.0000 0.3333 0.6667 0.4772 1.0000\n Na Na4 1.0000 0.3333 0.6667 0.0228 1.0000\n Na Na5 1.0000 0.0000 0.0000 0.7500 1.0000\n Na Na6 1.0000 0.0000 0.0000 0.2500 1.0000\n Ce Ce1 1.0000 0.3333 0.6667 0.6454 1.0000\n Ce Ce2 1.0000 0.6667 0.3333 0.3546 1.0000\n Ce Ce3 1.0000 0.3333 0.6667 0.8546 1.0000\n Ce Ce4 1.0000 0.6667 0.3333 0.1454 1.0000\n C C1 1.0000 0.0000 0.0000 0.4367 1.0000\n C C2 1.0000 0.6667 0.3333 0.8232 1.0000\n C C3 1.0000 0.0000 0.0000 0.9367 1.0000\n C C4 1.0000 0.0000 0.0000 0.0633 1.0000\n C C5 1.0000 0.3333 0.6667 0.3232 1.0000\n C C6 1.0000 0.3333 0.6667 0.1768 1.0000\n C C7 1.0000 0.0000 0.0000 0.5633 1.0000\n C C8 1.0000 0.6667 0.3333 0.6768 1.0000\n O O1 1.0000 0.2931 0.1465 0.0624 1.0000\n O O2 1.0000 0.8125 0.1875 0.6755 1.0000\n O O3 1.0000 0.1465 0.8535 0.9376 1.0000\n O O4 1.0000 0.7069 0.8535 0.5624 1.0000\n O O5 1.0000 0.8535 0.7069 0.0624 1.0000\n O O6 1.0000 0.1465 0.2931 0.5624 1.0000\n O O7 1.0000 0.6251 0.8125 0.3245 1.0000\n O O8 1.0000 0.1875 0.8125 0.1755 1.0000\n O O9 1.0000 0.1465 0.8535 0.5624 1.0000\n O O10 1.0000 0.3749 0.1875 0.8245 1.0000\n O O11 1.0000 0.8125 0.6251 0.8245 1.0000\n O O12 1.0000 0.8535 0.1465 0.0624 1.0000\n O O13 1.0000 0.1875 0.3749 0.3245 1.0000\n O O14 1.0000 0.1875 0.8125 0.3245 1.0000\n O O15 1.0000 0.3749 0.1875 0.6755 1.0000\n O O16 1.0000 0.1875 0.3749 0.1755 1.0000\n O O17 1.0000 0.8125 0.6251 0.6755 1.0000\n O O18 1.0000 0.8535 0.7069 0.4376 1.0000\n O O19 1.0000 0.2931 0.1465 0.4376 1.0000\n O O20 1.0000 0.8535 0.1465 0.4376 1.0000\n O O21 1.0000 0.7069 0.8535 0.9376 1.0000\n O O22 1.0000 0.1465 0.2931 0.9376 1.0000\n O O23 1.0000 0.6251 0.8125 0.1755 1.0000\n O O24 1.0000 0.8125 0.1875 0.8245 1.0000\n F F1 1.0000 0.6667 0.3333 0.2500 1.0000\n F F2 1.0000 0.3333 0.6667 0.7500 1.0000\n Ar Ar1 1.0000 0.3965 0.0681 0.0629 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 7 and 5 that are 3.6800 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 173.3215\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5134 0.2651 0.1171 1\n Si Si1 1 0.7915 0.7577 0.1152 1\n Si Si2 1 0.1507 0.5069 0.8254 1\n Si Si3 1 0.6518 0.5070 0.5274 1\n O O4 1 0.2282 0.2776 0.9895 1\n O O5 1 0.3926 0.5936 0.6660 1\n O O6 1 0.0747 0.7359 0.9853 1\n O O7 1 0.6432 0.5167 0.0312 1\n O O8 1 0.5372 0.2849 0.3788 1\n O O9 1 0.7725 0.7296 0.3773 1\n O O10 1 0.6581 0.0150 0.0452 1\n O O11 1 0.9050 0.4192 0.6731 1\n", + "output": "data_image0\n_chemical_formula_structural Si4O8Lr\n_chemical_formula_sum \"Si4 O8 Lr1\"\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5134 0.2651 0.1171 1.0000\n Si Si2 1.0000 0.7915 0.7577 0.1152 1.0000\n Si Si3 1.0000 0.1507 0.5069 0.8254 1.0000\n Si Si4 1.0000 0.6518 0.5070 0.5274 1.0000\n O O1 1.0000 0.2282 0.2776 0.9895 1.0000\n O O2 1.0000 0.3926 0.5936 0.6660 1.0000\n O O3 1.0000 0.0747 0.7359 0.9853 1.0000\n O O4 1.0000 0.6432 0.5167 0.0312 1.0000\n O O5 1.0000 0.5372 0.2849 0.3788 1.0000\n O O6 1.0000 0.7725 0.7296 0.3773 1.0000\n O O7 1.0000 0.6581 0.0150 0.0452 1.0000\n O O8 1.0000 0.9050 0.4192 0.6731 1.0000\n Lr Lr1 1.0000 0.4224 0.5845 0.5906 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 63 and 30 that are 12.1800 Å from 63 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2MnPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnPO4F\n_chemical_formula_sum 'Na16 Mn8 P8 O32 F8'\n_cell_volume 900.6265\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2359 0.9206 0.6665 1\n Na Na1 1 0.2359 0.1645 0.1720 1\n Na Na2 1 0.7594 0.3347 0.3362 1\n Na Na3 1 0.2641 0.1645 0.6720 1\n Na Na4 1 0.7359 0.0794 0.8335 1\n Na Na5 1 0.2594 0.6653 0.1638 1\n Na Na6 1 0.2391 0.4202 0.9126 1\n Na Na7 1 0.2609 0.4202 0.4126 1\n Na Na8 1 0.7391 0.5798 0.5874 1\n Na Na9 1 0.2406 0.6653 0.6638 1\n Na Na10 1 0.7641 0.0794 0.3335 1\n Na Na11 1 0.7609 0.5798 0.0874 1\n Na Na12 1 0.7641 0.8355 0.8280 1\n Na Na13 1 0.7359 0.8355 0.3280 1\n Na Na14 1 0.7406 0.3347 0.8362 1\n Na Na15 1 0.2641 0.9206 0.1665 1\n Mn Mn16 1 0.2277 0.4229 0.1760 1\n Mn Mn17 1 0.7706 0.0772 0.5991 1\n Mn Mn18 1 0.7294 0.0772 0.0991 1\n Mn Mn19 1 0.2723 0.4229 0.6760 1\n Mn Mn20 1 0.2294 0.9228 0.4009 1\n Mn Mn21 1 0.7277 0.5771 0.3240 1\n Mn Mn22 1 0.7723 0.5771 0.8240 1\n Mn Mn23 1 0.2706 0.9228 0.9009 1\n P P24 1 0.7851 0.3379 0.5843 1\n P P25 1 0.7815 0.8379 0.0768 1\n P P26 1 0.7185 0.8379 0.5768 1\n P P27 1 0.2149 0.6621 0.4157 1\n P P28 1 0.2185 0.1621 0.9232 1\n P P29 1 0.2851 0.6621 0.9157 1\n P P30 1 0.2815 0.1621 0.4232 1\n P P31 1 0.7149 0.3379 0.0843 1\n O O32 1 0.0692 0.8504 0.0567 1\n O O33 1 0.6473 0.3861 0.6489 1\n O O34 1 0.2893 0.5969 0.5401 1\n O O35 1 0.2833 0.7876 0.3652 1\n O O36 1 0.8527 0.3861 0.1489 1\n O O37 1 0.6996 0.9039 0.1346 1\n O O38 1 0.4276 0.3483 0.0954 1\n O O39 1 0.9276 0.6517 0.4046 1\n O O40 1 0.4308 0.8504 0.5567 1\n O O41 1 0.7107 0.4031 0.4599 1\n O O42 1 0.1473 0.6139 0.8511 1\n O O43 1 0.8537 0.8835 0.4638 1\n O O44 1 0.8004 0.9039 0.6346 1\n O O45 1 0.1996 0.0961 0.3654 1\n O O46 1 0.7170 0.7122 0.1517 1\n O O47 1 0.5724 0.6517 0.9046 1\n O O48 1 0.1463 0.1165 0.5362 1\n O O49 1 0.3537 0.1165 0.0362 1\n O O50 1 0.0724 0.3483 0.5954 1\n O O51 1 0.9308 0.1496 0.9433 1\n O O52 1 0.3527 0.6139 0.3511 1\n O O53 1 0.7893 0.4031 0.9599 1\n O O54 1 0.7833 0.2124 0.1348 1\n O O55 1 0.2170 0.2878 0.3483 1\n O O56 1 0.2830 0.2878 0.8483 1\n O O57 1 0.7167 0.2124 0.6348 1\n O O58 1 0.3004 0.0961 0.8654 1\n O O59 1 0.7830 0.7122 0.6517 1\n O O60 1 0.2107 0.5969 0.0401 1\n O O61 1 0.2167 0.7876 0.8652 1\n O O62 1 0.5692 0.1496 0.4433 1\n O O63 1 0.6463 0.8835 0.9638 1\n F F64 1 0.4997 0.5085 0.7591 1\n F F65 1 0.9983 0.9993 0.2359 1\n F F66 1 0.4983 0.0007 0.2641 1\n F F67 1 0.9997 0.4915 0.7409 1\n F F68 1 0.0017 0.0007 0.7641 1\n F F69 1 0.0003 0.5085 0.2591 1\n F F70 1 0.5003 0.4915 0.2409 1\n F F71 1 0.5017 0.9993 0.7359 1\n", + "output": "data_image0\n_chemical_formula_structural Na16Mn8P8O32F8Al\n_chemical_formula_sum \"Na16 Mn8 P8 O32 F8 Al1\"\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2359 0.9206 0.6665 1.0000\n Na Na2 1.0000 0.2359 0.1645 0.1720 1.0000\n Na Na3 1.0000 0.7594 0.3347 0.3362 1.0000\n Na Na4 1.0000 0.2641 0.1645 0.6720 1.0000\n Na Na5 1.0000 0.7359 0.0794 0.8335 1.0000\n Na Na6 1.0000 0.2594 0.6653 0.1638 1.0000\n Na Na7 1.0000 0.2391 0.4202 0.9126 1.0000\n Na Na8 1.0000 0.2609 0.4202 0.4126 1.0000\n Na Na9 1.0000 0.7391 0.5798 0.5874 1.0000\n Na Na10 1.0000 0.2406 0.6653 0.6638 1.0000\n Na Na11 1.0000 0.7641 0.0794 0.3335 1.0000\n Na Na12 1.0000 0.7609 0.5798 0.0874 1.0000\n Na Na13 1.0000 0.7641 0.8355 0.8280 1.0000\n Na Na14 1.0000 0.7359 0.8355 0.3280 1.0000\n Na Na15 1.0000 0.7406 0.3347 0.8362 1.0000\n Na Na16 1.0000 0.2641 0.9206 0.1665 1.0000\n Mn Mn1 1.0000 0.2277 0.4229 0.1760 1.0000\n Mn Mn2 1.0000 0.7706 0.0772 0.5991 1.0000\n Mn Mn3 1.0000 0.7294 0.0772 0.0991 1.0000\n Mn Mn4 1.0000 0.2723 0.4229 0.6760 1.0000\n Mn Mn5 1.0000 0.2294 0.9228 0.4009 1.0000\n Mn Mn6 1.0000 0.7277 0.5771 0.3240 1.0000\n Mn Mn7 1.0000 0.7723 0.5771 0.8240 1.0000\n Mn Mn8 1.0000 0.2706 0.9228 0.9009 1.0000\n P P1 1.0000 0.7851 0.3379 0.5843 1.0000\n P P2 1.0000 0.7815 0.8379 0.0768 1.0000\n P P3 1.0000 0.7185 0.8379 0.5768 1.0000\n P P4 1.0000 0.2149 0.6621 0.4157 1.0000\n P P5 1.0000 0.2185 0.1621 0.9232 1.0000\n P P6 1.0000 0.2851 0.6621 0.9157 1.0000\n P P7 1.0000 0.2815 0.1621 0.4232 1.0000\n P P8 1.0000 0.7149 0.3379 0.0843 1.0000\n O O1 1.0000 0.0692 0.8504 0.0567 1.0000\n O O2 1.0000 0.6473 0.3861 0.6489 1.0000\n O O3 1.0000 0.2893 0.5969 0.5401 1.0000\n O O4 1.0000 0.2833 0.7876 0.3652 1.0000\n O O5 1.0000 0.8527 0.3861 0.1489 1.0000\n O O6 1.0000 0.6996 0.9039 0.1346 1.0000\n O O7 1.0000 0.4276 0.3483 0.0954 1.0000\n O O8 1.0000 0.9276 0.6517 0.4046 1.0000\n O O9 1.0000 0.4308 0.8504 0.5567 1.0000\n O O10 1.0000 0.7107 0.4031 0.4599 1.0000\n O O11 1.0000 0.1473 0.6139 0.8511 1.0000\n O O12 1.0000 0.8537 0.8835 0.4638 1.0000\n O O13 1.0000 0.8004 0.9039 0.6346 1.0000\n O O14 1.0000 0.1996 0.0961 0.3654 1.0000\n O O15 1.0000 0.7170 0.7122 0.1517 1.0000\n O O16 1.0000 0.5724 0.6517 0.9046 1.0000\n O O17 1.0000 0.1463 0.1165 0.5362 1.0000\n O O18 1.0000 0.3537 0.1165 0.0362 1.0000\n O O19 1.0000 0.0724 0.3483 0.5954 1.0000\n O O20 1.0000 0.9308 0.1496 0.9433 1.0000\n O O21 1.0000 0.3527 0.6139 0.3511 1.0000\n O O22 1.0000 0.7893 0.4031 0.9599 1.0000\n O O23 1.0000 0.7833 0.2124 0.1348 1.0000\n O O24 1.0000 0.2170 0.2878 0.3483 1.0000\n O O25 1.0000 0.2830 0.2878 0.8483 1.0000\n O O26 1.0000 0.7167 0.2124 0.6348 1.0000\n O O27 1.0000 0.3004 0.0961 0.8654 1.0000\n O O28 1.0000 0.7830 0.7122 0.6517 1.0000\n O O29 1.0000 0.2107 0.5969 0.0401 1.0000\n O O30 1.0000 0.2167 0.7876 0.8652 1.0000\n O O31 1.0000 0.5692 0.1496 0.4433 1.0000\n O O32 1.0000 0.6463 0.8835 0.9638 1.0000\n F F1 1.0000 0.4997 0.5085 0.7591 1.0000\n F F2 1.0000 0.9983 0.9993 0.2359 1.0000\n F F3 1.0000 0.4983 0.0007 0.2641 1.0000\n F F4 1.0000 0.9997 0.4915 0.7409 1.0000\n F F5 1.0000 0.0017 0.0007 0.7641 1.0000\n F F6 1.0000 0.0003 0.5085 0.2591 1.0000\n F F7 1.0000 0.5003 0.4915 0.2409 1.0000\n F F8 1.0000 0.5017 0.9993 0.7359 1.0000\n Al Al1 1.0000 0.3568 0.3111 0.5348 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 65 and 74 that are 1.6700 Å from 65 in the cif file.", + "input": "# generated using pymatgen\ndata_RbSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnS4\n_chemical_formula_sum 'Rb16 Sn16 S64'\n_cell_volume 2786.7803\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8603 0.4736 0.8121 1\n Rb Rb1 1 0.2717 0.9613 0.0714 1\n Rb Rb2 1 0.3603 0.5264 0.6879 1\n Rb Rb3 1 0.2717 0.4613 0.9286 1\n Rb Rb4 1 0.7717 0.0387 0.4286 1\n Rb Rb5 1 0.1397 0.5264 0.1879 1\n Rb Rb6 1 0.3603 0.0264 0.3121 1\n Rb Rb7 1 0.2283 0.9613 0.5714 1\n Rb Rb8 1 0.6397 0.4736 0.3121 1\n Rb Rb9 1 0.7283 0.5387 0.0714 1\n Rb Rb10 1 0.7717 0.5387 0.5714 1\n Rb Rb11 1 0.2283 0.4613 0.4286 1\n Rb Rb12 1 0.6397 0.9736 0.6879 1\n Rb Rb13 1 0.8603 0.9736 0.1879 1\n Rb Rb14 1 0.1397 0.0264 0.8121 1\n Rb Rb15 1 0.7283 0.0387 0.9286 1\n Sn Sn16 1 0.8252 0.7316 0.3261 1\n Sn Sn17 1 0.3252 0.7684 0.8261 1\n Sn Sn18 1 0.0000 0.7500 0.9173 1\n Sn Sn19 1 0.6748 0.2316 0.1739 1\n Sn Sn20 1 0.5000 0.2500 0.5827 1\n Sn Sn21 1 0.8252 0.2316 0.6739 1\n Sn Sn22 1 0.5000 0.2500 0.7707 1\n Sn Sn23 1 0.1748 0.2684 0.6739 1\n Sn Sn24 1 0.1748 0.7684 0.3261 1\n Sn Sn25 1 0.5000 0.7500 0.2293 1\n Sn Sn26 1 0.0000 0.2500 0.0827 1\n Sn Sn27 1 0.0000 0.7500 0.7293 1\n Sn Sn28 1 0.5000 0.7500 0.4173 1\n Sn Sn29 1 0.3252 0.2684 0.1739 1\n Sn Sn30 1 0.0000 0.2500 0.2707 1\n Sn Sn31 1 0.6748 0.7316 0.8261 1\n S S32 1 0.4366 0.6216 0.1398 1\n S S33 1 0.5646 0.8764 0.5088 1\n S S34 1 0.1555 0.7075 0.0789 1\n S S35 1 0.8582 0.3012 0.4378 1\n S S36 1 0.7223 0.1610 0.5765 1\n S S37 1 0.5361 0.3725 0.1693 1\n S S38 1 0.2323 0.8309 0.7226 1\n S S39 1 0.7677 0.6691 0.7226 1\n S S40 1 0.0361 0.1275 0.6693 1\n S S41 1 0.0361 0.6275 0.3307 1\n S S42 1 0.9354 0.3764 0.9912 1\n S S43 1 0.5634 0.3784 0.8602 1\n S S44 1 0.3445 0.2075 0.4211 1\n S S45 1 0.3989 0.6446 0.3236 1\n S S46 1 0.3582 0.6988 0.0622 1\n S S47 1 0.6011 0.3554 0.6764 1\n S S48 1 0.8989 0.3554 0.1764 1\n S S49 1 0.9366 0.3784 0.3602 1\n S S50 1 0.1418 0.1988 0.4378 1\n S S51 1 0.3582 0.1988 0.9378 1\n S S52 1 0.7777 0.1610 0.0765 1\n S S53 1 0.7777 0.6610 0.9235 1\n S S54 1 0.7677 0.1691 0.2774 1\n S S55 1 0.9366 0.8784 0.6398 1\n S S56 1 0.1011 0.1446 0.1764 1\n S S57 1 0.2777 0.8390 0.4235 1\n S S58 1 0.9354 0.8764 0.0088 1\n S S59 1 0.6418 0.3012 0.9378 1\n S S60 1 0.4366 0.1216 0.8602 1\n S S61 1 0.3989 0.1446 0.6764 1\n S S62 1 0.4639 0.1275 0.1693 1\n S S63 1 0.6418 0.8012 0.0622 1\n S S64 1 0.2677 0.3309 0.7774 1\n S S65 1 0.5634 0.8784 0.1398 1\n S S66 1 0.9639 0.8725 0.3307 1\n S S67 1 0.7323 0.1691 0.7774 1\n S S68 1 0.2677 0.8309 0.2226 1\n S S69 1 0.4639 0.6275 0.8307 1\n S S70 1 0.7223 0.6610 0.4235 1\n S S71 1 0.2223 0.3390 0.0765 1\n S S72 1 0.1555 0.2075 0.9211 1\n S S73 1 0.2777 0.3390 0.5765 1\n S S74 1 0.0646 0.6236 0.0088 1\n S S75 1 0.1011 0.6446 0.8236 1\n S S76 1 0.6555 0.7925 0.5789 1\n S S77 1 0.5361 0.8725 0.8307 1\n S S78 1 0.2323 0.3309 0.2774 1\n S S79 1 0.8582 0.8012 0.5622 1\n S S80 1 0.8989 0.8554 0.8236 1\n S S81 1 0.5646 0.3764 0.4912 1\n S S82 1 0.8445 0.7925 0.0789 1\n S S83 1 0.4354 0.1236 0.4912 1\n S S84 1 0.6011 0.8554 0.3236 1\n S S85 1 0.7323 0.6691 0.2226 1\n S S86 1 0.8445 0.2925 0.9211 1\n S S87 1 0.0634 0.6216 0.6398 1\n S S88 1 0.9639 0.3725 0.6693 1\n S S89 1 0.6555 0.2925 0.4211 1\n S S90 1 0.1418 0.6988 0.5622 1\n S S91 1 0.4354 0.6236 0.5088 1\n S S92 1 0.0634 0.1216 0.3602 1\n S S93 1 0.2223 0.8390 0.9235 1\n S S94 1 0.0646 0.1236 0.9912 1\n S S95 1 0.3445 0.7075 0.5789 1\n", + "output": "data_image0\n_chemical_formula_structural Rb16Sn16S64Zr\n_chemical_formula_sum \"Rb16 Sn16 S64 Zr1\"\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8603 0.4736 0.8121 1.0000\n Rb Rb2 1.0000 0.2717 0.9613 0.0714 1.0000\n Rb Rb3 1.0000 0.3603 0.5264 0.6879 1.0000\n Rb Rb4 1.0000 0.2717 0.4613 0.9286 1.0000\n Rb Rb5 1.0000 0.7717 0.0387 0.4286 1.0000\n Rb Rb6 1.0000 0.1397 0.5264 0.1879 1.0000\n Rb Rb7 1.0000 0.3603 0.0264 0.3121 1.0000\n Rb Rb8 1.0000 0.2283 0.9613 0.5714 1.0000\n Rb Rb9 1.0000 0.6397 0.4736 0.3121 1.0000\n Rb Rb10 1.0000 0.7283 0.5387 0.0714 1.0000\n Rb Rb11 1.0000 0.7717 0.5387 0.5714 1.0000\n Rb Rb12 1.0000 0.2283 0.4613 0.4286 1.0000\n Rb Rb13 1.0000 0.6397 0.9736 0.6879 1.0000\n Rb Rb14 1.0000 0.8603 0.9736 0.1879 1.0000\n Rb Rb15 1.0000 0.1397 0.0264 0.8121 1.0000\n Rb Rb16 1.0000 0.7283 0.0387 0.9286 1.0000\n Sn Sn1 1.0000 0.8252 0.7316 0.3261 1.0000\n Sn Sn2 1.0000 0.3252 0.7684 0.8261 1.0000\n Sn Sn3 1.0000 0.0000 0.7500 0.9173 1.0000\n Sn Sn4 1.0000 0.6748 0.2316 0.1739 1.0000\n Sn Sn5 1.0000 0.5000 0.2500 0.5827 1.0000\n Sn Sn6 1.0000 0.8252 0.2316 0.6739 1.0000\n Sn Sn7 1.0000 0.5000 0.2500 0.7707 1.0000\n Sn Sn8 1.0000 0.1748 0.2684 0.6739 1.0000\n Sn Sn9 1.0000 0.1748 0.7684 0.3261 1.0000\n Sn Sn10 1.0000 0.5000 0.7500 0.2293 1.0000\n Sn Sn11 1.0000 0.0000 0.2500 0.0827 1.0000\n Sn Sn12 1.0000 0.0000 0.7500 0.7293 1.0000\n Sn Sn13 1.0000 0.5000 0.7500 0.4173 1.0000\n Sn Sn14 1.0000 0.3252 0.2684 0.1739 1.0000\n Sn Sn15 1.0000 0.0000 0.2500 0.2707 1.0000\n Sn Sn16 1.0000 0.6748 0.7316 0.8261 1.0000\n S S1 1.0000 0.4366 0.6216 0.1398 1.0000\n S S2 1.0000 0.5646 0.8764 0.5088 1.0000\n S S3 1.0000 0.1555 0.7075 0.0789 1.0000\n S S4 1.0000 0.8582 0.3012 0.4378 1.0000\n S S5 1.0000 0.7223 0.1610 0.5765 1.0000\n S S6 1.0000 0.5361 0.3725 0.1693 1.0000\n S S7 1.0000 0.2323 0.8309 0.7226 1.0000\n S S8 1.0000 0.7677 0.6691 0.7226 1.0000\n S S9 1.0000 0.0361 0.1275 0.6693 1.0000\n S S10 1.0000 0.0361 0.6275 0.3307 1.0000\n S S11 1.0000 0.9354 0.3764 0.9912 1.0000\n S S12 1.0000 0.5634 0.3784 0.8602 1.0000\n S S13 1.0000 0.3445 0.2075 0.4211 1.0000\n S S14 1.0000 0.3989 0.6446 0.3236 1.0000\n S S15 1.0000 0.3582 0.6988 0.0622 1.0000\n S S16 1.0000 0.6011 0.3554 0.6764 1.0000\n S S17 1.0000 0.8989 0.3554 0.1764 1.0000\n S S18 1.0000 0.9366 0.3784 0.3602 1.0000\n S S19 1.0000 0.1418 0.1988 0.4378 1.0000\n S S20 1.0000 0.3582 0.1988 0.9378 1.0000\n S S21 1.0000 0.7777 0.1610 0.0765 1.0000\n S S22 1.0000 0.7777 0.6610 0.9235 1.0000\n S S23 1.0000 0.7677 0.1691 0.2774 1.0000\n S S24 1.0000 0.9366 0.8784 0.6398 1.0000\n S S25 1.0000 0.1011 0.1446 0.1764 1.0000\n S S26 1.0000 0.2777 0.8390 0.4235 1.0000\n S S27 1.0000 0.9354 0.8764 0.0088 1.0000\n S S28 1.0000 0.6418 0.3012 0.9378 1.0000\n S S29 1.0000 0.4366 0.1216 0.8602 1.0000\n S S30 1.0000 0.3989 0.1446 0.6764 1.0000\n S S31 1.0000 0.4639 0.1275 0.1693 1.0000\n S S32 1.0000 0.6418 0.8012 0.0622 1.0000\n S S33 1.0000 0.2677 0.3309 0.7774 1.0000\n S S34 1.0000 0.5634 0.8784 0.1398 1.0000\n S S35 1.0000 0.9639 0.8725 0.3307 1.0000\n S S36 1.0000 0.7323 0.1691 0.7774 1.0000\n S S37 1.0000 0.2677 0.8309 0.2226 1.0000\n S S38 1.0000 0.4639 0.6275 0.8307 1.0000\n S S39 1.0000 0.7223 0.6610 0.4235 1.0000\n S S40 1.0000 0.2223 0.3390 0.0765 1.0000\n S S41 1.0000 0.1555 0.2075 0.9211 1.0000\n S S42 1.0000 0.2777 0.3390 0.5765 1.0000\n S S43 1.0000 0.0646 0.6236 0.0088 1.0000\n S S44 1.0000 0.1011 0.6446 0.8236 1.0000\n S S45 1.0000 0.6555 0.7925 0.5789 1.0000\n S S46 1.0000 0.5361 0.8725 0.8307 1.0000\n S S47 1.0000 0.2323 0.3309 0.2774 1.0000\n S S48 1.0000 0.8582 0.8012 0.5622 1.0000\n S S49 1.0000 0.8989 0.8554 0.8236 1.0000\n S S50 1.0000 0.5646 0.3764 0.4912 1.0000\n S S51 1.0000 0.8445 0.7925 0.0789 1.0000\n S S52 1.0000 0.4354 0.1236 0.4912 1.0000\n S S53 1.0000 0.6011 0.8554 0.3236 1.0000\n S S54 1.0000 0.7323 0.6691 0.2226 1.0000\n S S55 1.0000 0.8445 0.2925 0.9211 1.0000\n S S56 1.0000 0.0634 0.6216 0.6398 1.0000\n S S57 1.0000 0.9639 0.3725 0.6693 1.0000\n S S58 1.0000 0.6555 0.2925 0.4211 1.0000\n S S59 1.0000 0.1418 0.6988 0.5622 1.0000\n S S60 1.0000 0.4354 0.6236 0.5088 1.0000\n S S61 1.0000 0.0634 0.1216 0.3602 1.0000\n S S62 1.0000 0.2223 0.8390 0.9235 1.0000\n S S63 1.0000 0.0646 0.1236 0.9912 1.0000\n S S64 1.0000 0.3445 0.7075 0.5789 1.0000\n Zr Zr1 1.0000 0.4385 0.8146 0.1070 1.0000\n" + }, + { + "action_prompt": "Insert Sr between atoms at indices 53 and 36 that are 3.2100 Å from 53 in the cif file.", + "input": "# generated using pymatgen\ndata_CaAs2(XeF5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs2(XeF5)4\n_chemical_formula_sum 'Ca2 As4 Xe8 F40'\n_cell_volume 1099.1437\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1598 0.6350 0.4080 1\n Ca Ca1 1 0.6598 0.3650 0.5920 1\n As As2 1 0.4914 0.1984 0.3257 1\n As As3 1 0.7304 0.7163 0.1561 1\n As As4 1 0.9914 0.8016 0.6743 1\n As As5 1 0.2304 0.2837 0.8439 1\n Xe Xe6 1 0.9874 0.9688 0.0859 1\n Xe Xe7 1 0.7523 0.2423 0.0916 1\n Xe Xe8 1 0.7063 0.8400 0.6325 1\n Xe Xe9 1 0.4874 0.0312 0.9141 1\n Xe Xe10 1 0.9358 0.3588 0.5270 1\n Xe Xe11 1 0.2063 0.1600 0.3675 1\n Xe Xe12 1 0.2523 0.7577 0.9084 1\n Xe Xe13 1 0.4358 0.6412 0.4730 1\n F F14 1 0.0772 0.9376 0.6734 1\n F F15 1 0.7440 0.9042 0.9846 1\n F F16 1 0.6774 0.0771 0.6359 1\n F F17 1 0.2308 0.3994 0.3630 1\n F F18 1 0.2914 0.2007 0.7220 1\n F F19 1 0.3239 0.3718 0.8909 1\n F F20 1 0.5617 0.5915 0.5583 1\n F F21 1 0.0617 0.4085 0.4417 1\n F F22 1 0.6865 0.2828 0.8717 1\n F F23 1 0.7169 0.5218 0.3339 1\n F F24 1 0.7914 0.7993 0.2780 1\n F F25 1 0.6690 0.6280 0.0399 1\n F F26 1 0.1774 0.9229 0.3641 1\n F F27 1 0.5772 0.0624 0.3266 1\n F F28 1 0.8239 0.6282 0.1091 1\n F F29 1 0.8125 0.3027 0.6159 1\n F F30 1 0.1364 0.2057 0.7866 1\n F F31 1 0.9708 0.9289 0.4682 1\n F F32 1 0.6364 0.7943 0.2134 1\n F F33 1 0.0163 0.6752 0.8767 1\n F F34 1 0.4708 0.0711 0.5318 1\n F F35 1 0.0654 0.6765 0.6050 1\n F F36 1 0.7308 0.6006 0.6370 1\n F F37 1 0.5163 0.3248 0.1233 1\n F F38 1 0.4190 0.0767 0.2610 1\n F F39 1 0.2440 0.0958 0.0154 1\n F F40 1 0.4088 0.3370 0.3302 1\n F F41 1 0.3140 0.8036 0.6918 1\n F F42 1 0.4412 0.8099 0.0790 1\n F F43 1 0.1865 0.7172 0.1283 1\n F F44 1 0.3125 0.6973 0.3841 1\n F F45 1 0.2169 0.4782 0.6661 1\n F F46 1 0.0320 0.7413 0.2622 1\n F F47 1 0.5320 0.2587 0.7378 1\n F F48 1 0.9412 0.1901 0.9210 1\n F F49 1 0.1690 0.3720 0.9601 1\n F F50 1 0.8140 0.1964 0.3082 1\n F F51 1 0.9190 0.9233 0.7390 1\n F F52 1 0.9088 0.6630 0.6698 1\n F F53 1 0.5654 0.3235 0.3950 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2As4Xe8F40Sr\n_chemical_formula_sum \"Ca2 As4 Xe8 F40 Sr1\"\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1598 0.6350 0.4080 1.0000\n Ca Ca2 1.0000 0.6598 0.3650 0.5920 1.0000\n As As1 1.0000 0.4914 0.1984 0.3257 1.0000\n As As2 1.0000 0.7304 0.7163 0.1561 1.0000\n As As3 1.0000 0.9914 0.8016 0.6743 1.0000\n As As4 1.0000 0.2304 0.2837 0.8439 1.0000\n Xe Xe1 1.0000 0.9874 0.9688 0.0859 1.0000\n Xe Xe2 1.0000 0.7523 0.2423 0.0916 1.0000\n Xe Xe3 1.0000 0.7063 0.8400 0.6325 1.0000\n Xe Xe4 1.0000 0.4874 0.0312 0.9141 1.0000\n Xe Xe5 1.0000 0.9358 0.3588 0.5270 1.0000\n Xe Xe6 1.0000 0.2063 0.1600 0.3675 1.0000\n Xe Xe7 1.0000 0.2523 0.7577 0.9084 1.0000\n Xe Xe8 1.0000 0.4358 0.6412 0.4730 1.0000\n F F1 1.0000 0.0772 0.9376 0.6734 1.0000\n F F2 1.0000 0.7440 0.9042 0.9846 1.0000\n F F3 1.0000 0.6774 0.0771 0.6359 1.0000\n F F4 1.0000 0.2308 0.3994 0.3630 1.0000\n F F5 1.0000 0.2914 0.2007 0.7220 1.0000\n F F6 1.0000 0.3239 0.3718 0.8909 1.0000\n F F7 1.0000 0.5617 0.5915 0.5583 1.0000\n F F8 1.0000 0.0617 0.4085 0.4417 1.0000\n F F9 1.0000 0.6865 0.2828 0.8717 1.0000\n F F10 1.0000 0.7169 0.5218 0.3339 1.0000\n F F11 1.0000 0.7914 0.7993 0.2780 1.0000\n F F12 1.0000 0.6690 0.6280 0.0399 1.0000\n F F13 1.0000 0.1774 0.9229 0.3641 1.0000\n F F14 1.0000 0.5772 0.0624 0.3266 1.0000\n F F15 1.0000 0.8239 0.6282 0.1091 1.0000\n F F16 1.0000 0.8125 0.3027 0.6159 1.0000\n F F17 1.0000 0.1364 0.2057 0.7866 1.0000\n F F18 1.0000 0.9708 0.9289 0.4682 1.0000\n F F19 1.0000 0.6364 0.7943 0.2134 1.0000\n F F20 1.0000 0.0163 0.6752 0.8767 1.0000\n F F21 1.0000 0.4708 0.0711 0.5318 1.0000\n F F22 1.0000 0.0654 0.6765 0.6050 1.0000\n F F23 1.0000 0.7308 0.6006 0.6370 1.0000\n F F24 1.0000 0.5163 0.3248 0.1233 1.0000\n F F25 1.0000 0.4190 0.0767 0.2610 1.0000\n F F26 1.0000 0.2440 0.0958 0.0154 1.0000\n F F27 1.0000 0.4088 0.3370 0.3302 1.0000\n F F28 1.0000 0.3140 0.8036 0.6918 1.0000\n F F29 1.0000 0.4412 0.8099 0.0790 1.0000\n F F30 1.0000 0.1865 0.7172 0.1283 1.0000\n F F31 1.0000 0.3125 0.6973 0.3841 1.0000\n F F32 1.0000 0.2169 0.4782 0.6661 1.0000\n F F33 1.0000 0.0320 0.7413 0.2622 1.0000\n F F34 1.0000 0.5320 0.2587 0.7378 1.0000\n F F35 1.0000 0.9412 0.1901 0.9210 1.0000\n F F36 1.0000 0.1690 0.3720 0.9601 1.0000\n F F37 1.0000 0.8140 0.1964 0.3082 1.0000\n F F38 1.0000 0.9190 0.9233 0.7390 1.0000\n F F39 1.0000 0.9088 0.6630 0.6698 1.0000\n F F40 1.0000 0.5654 0.3235 0.3950 1.0000\n Sr Sr1 1.0000 0.6825 0.5197 0.5663 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 10 and 1 that are 1.2500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_KV2CrO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KV2CrO7\n_chemical_formula_sum 'K2 V4 Cr2 O14'\n_cell_volume 282.1821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3985 0.2500 0.5000 1\n K K1 1 0.6015 0.7500 0.5000 1\n V V2 1 0.0025 0.1234 0.1733 1\n V V3 1 0.9975 0.8766 0.8267 1\n V V4 1 0.9975 0.6234 0.1733 1\n V V5 1 0.0025 0.3766 0.8267 1\n Cr Cr6 1 0.5000 0.5000 0.0000 1\n Cr Cr7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.3224 0.0190 0.2096 1\n O O9 1 0.1293 0.8827 0.6457 1\n O O10 1 0.1586 0.1128 0.8849 1\n O O11 1 0.1293 0.6173 0.3543 1\n O O12 1 0.8707 0.1173 0.3543 1\n O O13 1 0.6776 0.5190 0.2096 1\n O O14 1 0.8414 0.8872 0.1151 1\n O O15 1 0.1586 0.3872 0.1151 1\n O O16 1 0.2837 0.7500 0.0000 1\n O O17 1 0.7163 0.2500 0.0000 1\n O O18 1 0.3224 0.4810 0.7904 1\n O O19 1 0.6776 0.9810 0.7904 1\n O O20 1 0.8707 0.3827 0.6457 1\n O O21 1 0.8414 0.6128 0.8849 1\n", + "output": "data_image0\n_chemical_formula_structural K2V4Cr2O14Mc\n_chemical_formula_sum \"K2 V4 Cr2 O14 Mc1\"\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3985 0.2500 0.5000 1.0000\n K K2 1.0000 0.6015 0.7500 0.5000 1.0000\n V V1 1.0000 0.0025 0.1234 0.1733 1.0000\n V V2 1.0000 0.9975 0.8766 0.8267 1.0000\n V V3 1.0000 0.9975 0.6234 0.1733 1.0000\n V V4 1.0000 0.0025 0.3766 0.8267 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3224 0.0190 0.2096 1.0000\n O O2 1.0000 0.1293 0.8827 0.6457 1.0000\n O O3 1.0000 0.1586 0.1128 0.8849 1.0000\n O O4 1.0000 0.1293 0.6173 0.3543 1.0000\n O O5 1.0000 0.8707 0.1173 0.3543 1.0000\n O O6 1.0000 0.6776 0.5190 0.2096 1.0000\n O O7 1.0000 0.8414 0.8872 0.1151 1.0000\n O O8 1.0000 0.1586 0.3872 0.1151 1.0000\n O O9 1.0000 0.2837 0.7500 0.0000 1.0000\n O O10 1.0000 0.7163 0.2500 0.0000 1.0000\n O O11 1.0000 0.3224 0.4810 0.7904 1.0000\n O O12 1.0000 0.6776 0.9810 0.7904 1.0000\n O O13 1.0000 0.8707 0.3827 0.6457 1.0000\n O O14 1.0000 0.8414 0.6128 0.8849 1.0000\n Mc Mc1 1.0000 0.2616 0.2610 0.7954 1.0000\n" + }, + { + "action_prompt": "Insert Po between atoms at indices 9 and 7 that are 2.2700 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgO2\n_chemical_formula_sum 'Hg4 O8'\n_cell_volume 191.9339\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.5000 0.0000 0.5000 1\n Hg Hg1 1 0.0000 0.0000 0.0000 1\n Hg Hg2 1 0.0000 0.5000 0.5000 1\n Hg Hg3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.4157 0.5674 0.5712 1\n O O5 1 0.0843 0.0674 0.4288 1\n O O6 1 0.0843 0.5674 0.0712 1\n O O7 1 0.4157 0.0674 0.9288 1\n O O8 1 0.5843 0.4326 0.4288 1\n O O9 1 0.5843 0.9326 0.0712 1\n O O10 1 0.9157 0.4326 0.9288 1\n O O11 1 0.9157 0.9326 0.5712 1\n", + "output": "data_image0\n_chemical_formula_structural Hg4O8Po\n_chemical_formula_sum \"Hg4 O8 Po1\"\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Hg Hg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg3 1.0000 0.0000 0.5000 0.5000 1.0000\n Hg Hg4 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4157 0.5674 0.5712 1.0000\n O O2 1.0000 0.0843 0.0674 0.4288 1.0000\n O O3 1.0000 0.0843 0.5674 0.0712 1.0000\n O O4 1.0000 0.4157 0.0674 0.9288 1.0000\n O O5 1.0000 0.5843 0.4326 0.4288 1.0000\n O O6 1.0000 0.5843 0.9326 0.0712 1.0000\n O O7 1.0000 0.9157 0.4326 0.9288 1.0000\n O O8 1.0000 0.9157 0.9326 0.5712 1.0000\n Po Po1 1.0000 0.5345 0.6768 0.3248 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 41 and 5 that are 4.9800 Å from 41 in the cif file.", + "input": "# generated using pymatgen\ndata_KMn5(SeO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn5(SeO3)6\n_chemical_formula_sum 'K2 Mn10 Se12 O36'\n_cell_volume 920.6828\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9996 0.0004 0.7500 1\n K K1 1 0.0004 0.9996 0.2500 1\n Mn Mn2 1 0.3308 0.3319 0.1667 1\n Mn Mn3 1 0.6244 0.0014 0.2493 1\n Mn Mn4 1 0.3756 0.9986 0.7507 1\n Mn Mn5 1 0.9986 0.3756 0.2507 1\n Mn Mn6 1 0.3865 0.6135 0.2500 1\n Mn Mn7 1 0.0014 0.6244 0.7493 1\n Mn Mn8 1 0.6681 0.6692 0.3333 1\n Mn Mn9 1 0.6692 0.6681 0.8333 1\n Mn Mn10 1 0.3319 0.3308 0.6667 1\n Mn Mn11 1 0.6135 0.3865 0.7500 1\n Se Se12 1 0.3054 0.0806 0.4169 1\n Se Se13 1 0.3118 0.6137 0.9158 1\n Se Se14 1 0.0806 0.3054 0.9169 1\n Se Se15 1 0.6946 0.9194 0.5831 1\n Se Se16 1 0.6126 0.0889 0.9110 1\n Se Se17 1 0.3863 0.6882 0.5842 1\n Se Se18 1 0.9111 0.3874 0.5890 1\n Se Se19 1 0.6137 0.3118 0.4158 1\n Se Se20 1 0.3874 0.9111 0.0890 1\n Se Se21 1 0.9194 0.6946 0.0831 1\n Se Se22 1 0.6882 0.3863 0.0842 1\n Se Se23 1 0.0889 0.6126 0.4110 1\n O O24 1 0.4591 0.1475 0.8109 1\n O O25 1 0.8419 0.6964 0.9253 1\n O O26 1 0.3928 0.1510 0.3112 1\n O O27 1 0.4531 0.4052 0.3115 1\n O O28 1 0.8652 0.3040 0.1424 1\n O O29 1 0.3118 0.5317 0.0724 1\n O O30 1 0.6936 0.1917 0.8487 1\n O O31 1 0.1718 0.1242 0.8641 1\n O O32 1 0.6072 0.8490 0.6888 1\n O O33 1 0.3040 0.8652 0.6424 1\n O O34 1 0.4683 0.6882 0.4276 1\n O O35 1 0.8282 0.8758 0.1359 1\n O O36 1 0.4052 0.4531 0.8115 1\n O O37 1 0.1510 0.3928 0.8112 1\n O O38 1 0.4645 0.8385 0.9303 1\n O O39 1 0.8385 0.4645 0.4303 1\n O O40 1 0.5409 0.8525 0.1891 1\n O O41 1 0.1581 0.3036 0.0747 1\n O O42 1 0.8525 0.5409 0.6891 1\n O O43 1 0.5355 0.1615 0.0697 1\n O O44 1 0.6960 0.1348 0.3576 1\n O O45 1 0.3064 0.8083 0.1513 1\n O O46 1 0.5948 0.5469 0.1885 1\n O O47 1 0.8083 0.3064 0.6513 1\n O O48 1 0.1917 0.6936 0.3487 1\n O O49 1 0.1615 0.5355 0.5697 1\n O O50 1 0.8490 0.6072 0.1888 1\n O O51 1 0.3036 0.1581 0.5747 1\n O O52 1 0.5317 0.3118 0.5724 1\n O O53 1 0.5469 0.5948 0.6885 1\n O O54 1 0.1242 0.1718 0.3641 1\n O O55 1 0.8758 0.8282 0.6359 1\n O O56 1 0.1348 0.6960 0.8576 1\n O O57 1 0.1475 0.4591 0.3109 1\n O O58 1 0.6964 0.8419 0.4253 1\n O O59 1 0.6882 0.4683 0.9276 1\n", + "output": "data_image0\n_chemical_formula_structural K2Mn10Se12O36Mt\n_chemical_formula_sum \"K2 Mn10 Se12 O36 Mt1\"\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9996 0.0004 0.7500 1.0000\n K K2 1.0000 0.0004 0.9996 0.2500 1.0000\n Mn Mn1 1.0000 0.3308 0.3319 0.1667 1.0000\n Mn Mn2 1.0000 0.6244 0.0014 0.2493 1.0000\n Mn Mn3 1.0000 0.3756 0.9986 0.7507 1.0000\n Mn Mn4 1.0000 0.9986 0.3756 0.2507 1.0000\n Mn Mn5 1.0000 0.3865 0.6135 0.2500 1.0000\n Mn Mn6 1.0000 0.0014 0.6244 0.7493 1.0000\n Mn Mn7 1.0000 0.6681 0.6692 0.3333 1.0000\n Mn Mn8 1.0000 0.6692 0.6681 0.8333 1.0000\n Mn Mn9 1.0000 0.3319 0.3308 0.6667 1.0000\n Mn Mn10 1.0000 0.6135 0.3865 0.7500 1.0000\n Se Se1 1.0000 0.3054 0.0806 0.4169 1.0000\n Se Se2 1.0000 0.3118 0.6137 0.9158 1.0000\n Se Se3 1.0000 0.0806 0.3054 0.9169 1.0000\n Se Se4 1.0000 0.6946 0.9194 0.5831 1.0000\n Se Se5 1.0000 0.6126 0.0889 0.9110 1.0000\n Se Se6 1.0000 0.3863 0.6882 0.5842 1.0000\n Se Se7 1.0000 0.9111 0.3874 0.5890 1.0000\n Se Se8 1.0000 0.6137 0.3118 0.4158 1.0000\n Se Se9 1.0000 0.3874 0.9111 0.0890 1.0000\n Se Se10 1.0000 0.9194 0.6946 0.0831 1.0000\n Se Se11 1.0000 0.6882 0.3863 0.0842 1.0000\n Se Se12 1.0000 0.0889 0.6126 0.4110 1.0000\n O O1 1.0000 0.4591 0.1475 0.8109 1.0000\n O O2 1.0000 0.8419 0.6964 0.9253 1.0000\n O O3 1.0000 0.3928 0.1510 0.3112 1.0000\n O O4 1.0000 0.4531 0.4052 0.3115 1.0000\n O O5 1.0000 0.8652 0.3040 0.1424 1.0000\n O O6 1.0000 0.3118 0.5317 0.0724 1.0000\n O O7 1.0000 0.6936 0.1917 0.8487 1.0000\n O O8 1.0000 0.1718 0.1242 0.8641 1.0000\n O O9 1.0000 0.6072 0.8490 0.6888 1.0000\n O O10 1.0000 0.3040 0.8652 0.6424 1.0000\n O O11 1.0000 0.4683 0.6882 0.4276 1.0000\n O O12 1.0000 0.8282 0.8758 0.1359 1.0000\n O O13 1.0000 0.4052 0.4531 0.8115 1.0000\n O O14 1.0000 0.1510 0.3928 0.8112 1.0000\n O O15 1.0000 0.4645 0.8385 0.9303 1.0000\n O O16 1.0000 0.8385 0.4645 0.4303 1.0000\n O O17 1.0000 0.5409 0.8525 0.1891 1.0000\n O O18 1.0000 0.1581 0.3036 0.0747 1.0000\n O O19 1.0000 0.8525 0.5409 0.6891 1.0000\n O O20 1.0000 0.5355 0.1615 0.0697 1.0000\n O O21 1.0000 0.6960 0.1348 0.3576 1.0000\n O O22 1.0000 0.3064 0.8083 0.1513 1.0000\n O O23 1.0000 0.5948 0.5469 0.1885 1.0000\n O O24 1.0000 0.8083 0.3064 0.6513 1.0000\n O O25 1.0000 0.1917 0.6936 0.3487 1.0000\n O O26 1.0000 0.1615 0.5355 0.5697 1.0000\n O O27 1.0000 0.8490 0.6072 0.1888 1.0000\n O O28 1.0000 0.3036 0.1581 0.5747 1.0000\n O O29 1.0000 0.5317 0.3118 0.5724 1.0000\n O O30 1.0000 0.5469 0.5948 0.6885 1.0000\n O O31 1.0000 0.1242 0.1718 0.3641 1.0000\n O O32 1.0000 0.8758 0.8282 0.6359 1.0000\n O O33 1.0000 0.1348 0.6960 0.8576 1.0000\n O O34 1.0000 0.1475 0.4591 0.3109 1.0000\n O O35 1.0000 0.6964 0.8419 0.4253 1.0000\n O O36 1.0000 0.6882 0.4683 0.9276 1.0000\n Mt Mt1 1.0000 0.6048 0.3419 0.1682 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 0 and 4 that are 4.6700 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu2HgGeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2HgGeS4\n_chemical_formula_sum 'Cu4 Hg2 Ge2 S8'\n_cell_volume 315.8689\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0234 0.1667 0.7504 1\n Cu Cu1 1 0.5234 0.8333 0.7496 1\n Cu Cu2 1 0.0234 0.1667 0.2496 1\n Cu Cu3 1 0.5234 0.8333 0.2504 1\n Hg Hg4 1 0.5274 0.3488 -0.0000 1\n Hg Hg5 1 0.0274 0.6512 0.5000 1\n Ge Ge6 1 0.0181 0.6757 -0.0000 1\n Ge Ge7 1 0.5181 0.3243 0.5000 1\n S S8 1 0.3833 0.1568 0.2694 1\n S S9 1 0.8833 0.8432 0.7694 1\n S S10 1 0.3833 0.1568 0.7306 1\n S S11 1 0.9291 0.3402 -0.0000 1\n S S12 1 0.4291 0.6598 0.5000 1\n S S13 1 0.8739 0.2892 0.5000 1\n S S14 1 0.3739 0.7108 -0.0000 1\n S S15 1 0.8833 0.8432 0.2306 1\n", + "output": "data_image0\n_chemical_formula_structural Cu4Hg2Ge2S8Nh\n_chemical_formula_sum \"Cu4 Hg2 Ge2 S8 Nh1\"\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.0234 0.1667 0.7504 1.0000\n Cu Cu2 1.0000 0.5234 0.8333 0.7496 1.0000\n Cu Cu3 1.0000 0.0234 0.1667 0.2496 1.0000\n Cu Cu4 1.0000 0.5234 0.8333 0.2504 1.0000\n Hg Hg1 1.0000 0.5274 0.3488 0.0000 1.0000\n Hg Hg2 1.0000 0.0274 0.6512 0.5000 1.0000\n Ge Ge1 1.0000 0.0181 0.6757 0.0000 1.0000\n Ge Ge2 1.0000 0.5181 0.3243 0.5000 1.0000\n S S1 1.0000 0.3833 0.1568 0.2694 1.0000\n S S2 1.0000 0.8833 0.8432 0.7694 1.0000\n S S3 1.0000 0.3833 0.1568 0.7306 1.0000\n S S4 1.0000 0.9291 0.3402 0.0000 1.0000\n S S5 1.0000 0.4291 0.6598 0.5000 1.0000\n S S6 1.0000 0.8739 0.2892 0.5000 1.0000\n S S7 1.0000 0.3739 0.7108 0.0000 1.0000\n S S8 1.0000 0.8833 0.8432 0.2306 1.0000\n Nh Nh1 1.0000 0.3752 0.2938 0.2267 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 25 and 53 that are 1.8500 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_TlZn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZn(PO3)3\n_chemical_formula_sum 'Tl4 Zn4 P12 O36'\n_cell_volume 833.0917\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0788 0.1409 0.2500 1\n Tl Tl1 1 0.9212 0.8591 0.7500 1\n Tl Tl2 1 0.0788 0.3591 0.7500 1\n Tl Tl3 1 0.9212 0.6409 0.2500 1\n Zn Zn4 1 0.0000 0.0000 0.0000 1\n Zn Zn5 1 0.0000 0.5000 0.5000 1\n Zn Zn6 1 0.0000 0.0000 0.5000 1\n Zn Zn7 1 0.0000 0.5000 0.0000 1\n P P8 1 0.5102 0.9155 0.1347 1\n P P9 1 0.4898 0.0845 0.6347 1\n P P10 1 0.5102 0.5845 0.8653 1\n P P11 1 0.2505 0.7500 0.0000 1\n P P12 1 0.5102 0.9155 0.3653 1\n P P13 1 0.4898 0.4155 0.3653 1\n P P14 1 0.2505 0.7500 0.5000 1\n P P15 1 0.7495 0.2500 0.5000 1\n P P16 1 0.4898 0.4155 0.1347 1\n P P17 1 0.5102 0.5845 0.6347 1\n P P18 1 0.4898 0.0845 0.8653 1\n P P19 1 0.7495 0.2500 0.0000 1\n O O20 1 0.5507 0.2976 0.4174 1\n O O21 1 0.5507 0.2976 0.0826 1\n O O22 1 0.7920 0.9373 0.3739 1\n O O23 1 0.4493 0.7976 0.4174 1\n O O24 1 0.3231 0.0029 0.3989 1\n O O25 1 0.4493 0.7024 0.9174 1\n O O26 1 0.5507 0.2024 0.5826 1\n O O27 1 0.1046 0.6576 0.0494 1\n O O28 1 0.3231 0.4971 0.8989 1\n O O29 1 0.5571 0.3793 0.2500 1\n O O30 1 0.6769 0.5029 0.3989 1\n O O31 1 0.4429 0.6207 0.7500 1\n O O32 1 0.7920 0.5627 0.6261 1\n O O33 1 0.6769 0.9971 0.8989 1\n O O34 1 0.2080 0.4373 0.1261 1\n O O35 1 0.1046 0.6576 0.4506 1\n O O36 1 0.4429 0.8793 0.2500 1\n O O37 1 0.6769 0.9971 0.6011 1\n O O38 1 0.1046 0.8424 0.9506 1\n O O39 1 0.4493 0.7024 0.5826 1\n O O40 1 0.2080 0.0627 0.6261 1\n O O41 1 0.3231 0.0029 0.1011 1\n O O42 1 0.6769 0.5029 0.1011 1\n O O43 1 0.2080 0.0627 0.8739 1\n O O44 1 0.2080 0.4373 0.3739 1\n O O45 1 0.8954 0.1576 0.4506 1\n O O46 1 0.7920 0.5627 0.8739 1\n O O47 1 0.5571 0.1207 0.7500 1\n O O48 1 0.1046 0.8424 0.5494 1\n O O49 1 0.3231 0.4971 0.6011 1\n O O50 1 0.8954 0.1576 0.0494 1\n O O51 1 0.5507 0.2024 0.9174 1\n O O52 1 0.7920 0.9373 0.1261 1\n O O53 1 0.8954 0.3424 0.9506 1\n O O54 1 0.8954 0.3424 0.5494 1\n O O55 1 0.4493 0.7976 0.0826 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4Zn4P12O36Mc\n_chemical_formula_sum \"Tl4 Zn4 P12 O36 Mc1\"\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.0788 0.1409 0.2500 1.0000\n Tl Tl2 1.0000 0.9212 0.8591 0.7500 1.0000\n Tl Tl3 1.0000 0.0788 0.3591 0.7500 1.0000\n Tl Tl4 1.0000 0.9212 0.6409 0.2500 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.5102 0.9155 0.1347 1.0000\n P P2 1.0000 0.4898 0.0845 0.6347 1.0000\n P P3 1.0000 0.5102 0.5845 0.8653 1.0000\n P P4 1.0000 0.2505 0.7500 0.0000 1.0000\n P P5 1.0000 0.5102 0.9155 0.3653 1.0000\n P P6 1.0000 0.4898 0.4155 0.3653 1.0000\n P P7 1.0000 0.2505 0.7500 0.5000 1.0000\n P P8 1.0000 0.7495 0.2500 0.5000 1.0000\n P P9 1.0000 0.4898 0.4155 0.1347 1.0000\n P P10 1.0000 0.5102 0.5845 0.6347 1.0000\n P P11 1.0000 0.4898 0.0845 0.8653 1.0000\n P P12 1.0000 0.7495 0.2500 0.0000 1.0000\n O O1 1.0000 0.5507 0.2976 0.4174 1.0000\n O O2 1.0000 0.5507 0.2976 0.0826 1.0000\n O O3 1.0000 0.7920 0.9373 0.3739 1.0000\n O O4 1.0000 0.4493 0.7976 0.4174 1.0000\n O O5 1.0000 0.3231 0.0029 0.3989 1.0000\n O O6 1.0000 0.4493 0.7024 0.9174 1.0000\n O O7 1.0000 0.5507 0.2024 0.5826 1.0000\n O O8 1.0000 0.1046 0.6576 0.0494 1.0000\n O O9 1.0000 0.3231 0.4971 0.8989 1.0000\n O O10 1.0000 0.5571 0.3793 0.2500 1.0000\n O O11 1.0000 0.6769 0.5029 0.3989 1.0000\n O O12 1.0000 0.4429 0.6207 0.7500 1.0000\n O O13 1.0000 0.7920 0.5627 0.6261 1.0000\n O O14 1.0000 0.6769 0.9971 0.8989 1.0000\n O O15 1.0000 0.2080 0.4373 0.1261 1.0000\n O O16 1.0000 0.1046 0.6576 0.4506 1.0000\n O O17 1.0000 0.4429 0.8793 0.2500 1.0000\n O O18 1.0000 0.6769 0.9971 0.6011 1.0000\n O O19 1.0000 0.1046 0.8424 0.9506 1.0000\n O O20 1.0000 0.4493 0.7024 0.5826 1.0000\n O O21 1.0000 0.2080 0.0627 0.6261 1.0000\n O O22 1.0000 0.3231 0.0029 0.1011 1.0000\n O O23 1.0000 0.6769 0.5029 0.1011 1.0000\n O O24 1.0000 0.2080 0.0627 0.8739 1.0000\n O O25 1.0000 0.2080 0.4373 0.3739 1.0000\n O O26 1.0000 0.8954 0.1576 0.4506 1.0000\n O O27 1.0000 0.7920 0.5627 0.8739 1.0000\n O O28 1.0000 0.5571 0.1207 0.7500 1.0000\n O O29 1.0000 0.1046 0.8424 0.5494 1.0000\n O O30 1.0000 0.3231 0.4971 0.6011 1.0000\n O O31 1.0000 0.8954 0.1576 0.0494 1.0000\n O O32 1.0000 0.5507 0.2024 0.9174 1.0000\n O O33 1.0000 0.7920 0.9373 0.1261 1.0000\n O O34 1.0000 0.8954 0.3424 0.9506 1.0000\n O O35 1.0000 0.8954 0.3424 0.5494 1.0000\n O O36 1.0000 0.4493 0.7976 0.0826 1.0000\n Mc Mc1 1.0000 0.6154 0.5684 0.9298 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 3 and 10 that are 6.8900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_CsHSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHSO4\n_chemical_formula_sum 'Cs2 H2 S2 O8'\n_cell_volume 239.3286\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.9861 0.7153 1\n Cs Cs1 1 0.7500 0.0138 0.2847 1\n H H2 1 0.5000 0.5000 0.0000 1\n H H3 1 0.0000 0.5000 0.0000 1\n S S4 1 0.7500 0.4544 0.7593 1\n S S5 1 0.2500 0.5456 0.2407 1\n O O6 1 0.4567 0.6223 0.1168 1\n O O7 1 0.5433 0.3777 0.8831 1\n O O8 1 0.7500 0.3126 0.6108 1\n O O9 1 0.0433 0.6223 0.1168 1\n O O10 1 0.9567 0.3777 0.8831 1\n O O11 1 0.2500 0.2820 0.2987 1\n O O12 1 0.2500 0.6874 0.3892 1\n O O13 1 0.7500 0.7180 0.7013 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2H2S2O8Er\n_chemical_formula_sum \"Cs2 H2 S2 O8 Er1\"\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.9861 0.7153 1.0000\n Cs Cs2 1.0000 0.7500 0.0139 0.2847 1.0000\n H H1 1.0000 0.5000 0.5000 0.0000 1.0000\n H H2 1.0000 0.0000 0.5000 0.0000 1.0000\n S S1 1.0000 0.7500 0.4544 0.7593 1.0000\n S S2 1.0000 0.2500 0.5456 0.2407 1.0000\n O O1 1.0000 0.4567 0.6223 0.1168 1.0000\n O O2 1.0000 0.5433 0.3777 0.8831 1.0000\n O O3 1.0000 0.7500 0.3126 0.6108 1.0000\n O O4 1.0000 0.0433 0.6223 0.1168 1.0000\n O O5 1.0000 0.9567 0.3777 0.8831 1.0000\n O O6 1.0000 0.2500 0.2820 0.2987 1.0000\n O O7 1.0000 0.2500 0.6874 0.3892 1.0000\n O O8 1.0000 0.7500 0.7180 0.7013 1.0000\n Er Er1 1.0000 0.7721 0.4013 0.7127 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 33 and 28 that are 4.1900 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2(ReS2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2(ReS2)3\n_chemical_formula_sum 'Rb8 Re12 S24'\n_cell_volume 1015.1501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6192 0.3808 0.2500 1\n Rb Rb1 1 0.8609 0.3670 0.4803 1\n Rb Rb2 1 0.2162 0.7838 0.2500 1\n Rb Rb3 1 0.1391 0.6330 0.5198 1\n Rb Rb4 1 0.7838 0.2162 0.7500 1\n Rb Rb5 1 0.3670 0.8609 0.9802 1\n Rb Rb6 1 0.3808 0.6192 0.7500 1\n Rb Rb7 1 0.6330 0.1391 0.0197 1\n Re Re8 1 0.9973 0.6881 0.9782 1\n Re Re9 1 0.5386 0.8804 0.3734 1\n Re Re10 1 0.1196 0.4614 0.1266 1\n Re Re11 1 0.8804 0.5386 0.8734 1\n Re Re12 1 0.0027 0.3119 0.0218 1\n Re Re13 1 0.3992 0.1813 0.4135 1\n Re Re14 1 0.1813 0.3992 0.9135 1\n Re Re15 1 0.8187 0.6008 0.0865 1\n Re Re16 1 0.3119 0.0027 0.5218 1\n Re Re17 1 0.6881 0.9973 0.4782 1\n Re Re18 1 0.4614 0.1196 0.6266 1\n Re Re19 1 0.6008 0.8187 0.5865 1\n S S20 1 0.7316 0.9371 0.6724 1\n S S21 1 0.0629 0.2684 0.8276 1\n S S22 1 0.9494 0.3822 0.2142 1\n S S23 1 0.2009 0.2780 0.5595 1\n S S24 1 0.7273 0.5772 0.7029 1\n S S25 1 0.5772 0.7273 0.2029 1\n S S26 1 0.7220 0.7991 0.9405 1\n S S27 1 0.5448 0.2774 0.5178 1\n S S28 1 0.2780 0.2009 0.0594 1\n S S29 1 0.9351 0.0022 0.4297 1\n S S30 1 0.9978 0.0649 0.0703 1\n S S31 1 0.6178 0.0506 0.2858 1\n S S32 1 0.7991 0.7220 0.4406 1\n S S33 1 0.3822 0.9494 0.7143 1\n S S34 1 0.2684 0.0629 0.3276 1\n S S35 1 0.0649 0.9978 0.5703 1\n S S36 1 0.0022 0.9351 0.9297 1\n S S37 1 0.2727 0.4228 0.2971 1\n S S38 1 0.4228 0.2727 0.7971 1\n S S39 1 0.2774 0.5448 0.0177 1\n S S40 1 0.0506 0.6178 0.7857 1\n S S41 1 0.9371 0.7316 0.1724 1\n S S42 1 0.7226 0.4552 0.9822 1\n S S43 1 0.4552 0.7226 0.4823 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8Re12S24Nh\n_chemical_formula_sum \"Rb8 Re12 S24 Nh1\"\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6192 0.3808 0.2500 1.0000\n Rb Rb2 1.0000 0.8609 0.3670 0.4803 1.0000\n Rb Rb3 1.0000 0.2162 0.7838 0.2500 1.0000\n Rb Rb4 1.0000 0.1391 0.6330 0.5198 1.0000\n Rb Rb5 1.0000 0.7838 0.2162 0.7500 1.0000\n Rb Rb6 1.0000 0.3670 0.8609 0.9802 1.0000\n Rb Rb7 1.0000 0.3808 0.6192 0.7500 1.0000\n Rb Rb8 1.0000 0.6330 0.1391 0.0197 1.0000\n Re Re1 1.0000 0.9973 0.6881 0.9782 1.0000\n Re Re2 1.0000 0.5386 0.8804 0.3734 1.0000\n Re Re3 1.0000 0.1196 0.4614 0.1266 1.0000\n Re Re4 1.0000 0.8804 0.5386 0.8734 1.0000\n Re Re5 1.0000 0.0027 0.3119 0.0218 1.0000\n Re Re6 1.0000 0.3992 0.1813 0.4135 1.0000\n Re Re7 1.0000 0.1813 0.3992 0.9135 1.0000\n Re Re8 1.0000 0.8187 0.6008 0.0865 1.0000\n Re Re9 1.0000 0.3119 0.0027 0.5218 1.0000\n Re Re10 1.0000 0.6881 0.9973 0.4782 1.0000\n Re Re11 1.0000 0.4614 0.1196 0.6266 1.0000\n Re Re12 1.0000 0.6008 0.8187 0.5865 1.0000\n S S1 1.0000 0.7316 0.9371 0.6724 1.0000\n S S2 1.0000 0.0629 0.2684 0.8276 1.0000\n S S3 1.0000 0.9494 0.3822 0.2142 1.0000\n S S4 1.0000 0.2009 0.2780 0.5595 1.0000\n S S5 1.0000 0.7273 0.5772 0.7029 1.0000\n S S6 1.0000 0.5772 0.7273 0.2029 1.0000\n S S7 1.0000 0.7220 0.7991 0.9405 1.0000\n S S8 1.0000 0.5448 0.2774 0.5178 1.0000\n S S9 1.0000 0.2780 0.2009 0.0594 1.0000\n S S10 1.0000 0.9351 0.0022 0.4297 1.0000\n S S11 1.0000 0.9978 0.0649 0.0703 1.0000\n S S12 1.0000 0.6178 0.0506 0.2858 1.0000\n S S13 1.0000 0.7991 0.7220 0.4406 1.0000\n S S14 1.0000 0.3822 0.9494 0.7143 1.0000\n S S15 1.0000 0.2684 0.0629 0.3276 1.0000\n S S16 1.0000 0.0649 0.9978 0.5703 1.0000\n S S17 1.0000 0.0022 0.9351 0.9297 1.0000\n S S18 1.0000 0.2727 0.4228 0.2971 1.0000\n S S19 1.0000 0.4228 0.2727 0.7971 1.0000\n S S20 1.0000 0.2774 0.5448 0.0177 1.0000\n S S21 1.0000 0.0506 0.6178 0.7857 1.0000\n S S22 1.0000 0.9371 0.7316 0.1724 1.0000\n S S23 1.0000 0.7226 0.4552 0.9822 1.0000\n S S24 1.0000 0.4552 0.7226 0.4823 1.0000\n Nh Nh1 1.0000 0.3435 0.6718 0.4714 1.0000\n" + }, + { + "action_prompt": "Insert Se between atoms at indices 46 and 44 that are 1.7800 Å from 46 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe2WC10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2WC10(SeO5)2\n_chemical_formula_sum 'Fe4 W2 C20 Se4 O20'\n_cell_volume 961.3305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.2855 0.0061 0.2734 1\n Fe Fe1 1 0.3570 0.3260 0.3637 1\n Fe Fe2 1 0.7145 0.9939 0.7266 1\n Fe Fe3 1 0.6430 0.6740 0.6363 1\n W W4 1 0.6054 0.7288 0.8319 1\n W W5 1 0.3946 0.2712 0.1681 1\n C C6 1 0.6302 0.3876 0.1374 1\n C C7 1 0.4308 0.5895 0.6262 1\n C C8 1 0.5666 0.1559 0.0753 1\n C C9 1 0.4334 0.8441 0.9247 1\n C C10 1 0.9079 0.0448 0.7831 1\n C C11 1 0.2142 0.4872 0.3653 1\n C C12 1 0.7185 0.5276 0.8609 1\n C C13 1 0.5692 0.4105 0.3738 1\n C C14 1 0.2815 0.4724 0.1391 1\n C C15 1 0.7801 0.7544 0.9324 1\n C C16 1 0.3698 0.6124 0.8626 1\n C C17 1 0.5542 0.1278 0.7743 1\n C C18 1 0.7858 0.5128 0.6347 1\n C C19 1 0.3046 0.2524 0.4845 1\n C C20 1 0.7713 0.0793 0.6094 1\n C C21 1 0.6954 0.7476 0.5155 1\n C C22 1 0.4458 0.8722 0.2257 1\n C C23 1 0.0921 0.9552 0.2169 1\n C C24 1 0.2199 0.2456 0.0676 1\n C C25 1 0.2287 0.9207 0.3906 1\n Se Se26 1 0.1098 0.2207 0.3021 1\n Se Se27 1 0.4556 0.8732 0.6884 1\n Se Se28 1 0.5444 0.1268 0.3116 1\n Se Se29 1 0.8902 0.7793 0.6979 1\n O O30 1 0.2213 0.5860 0.1205 1\n O O31 1 0.6638 0.0949 0.0210 1\n O O32 1 0.2950 0.5361 0.6174 1\n O O33 1 0.8774 0.4094 0.6333 1\n O O34 1 0.2372 0.5463 0.8799 1\n O O35 1 0.1226 0.5906 0.3667 1\n O O36 1 0.0340 0.0760 0.8175 1\n O O37 1 0.5454 0.7831 0.1976 1\n O O38 1 0.9660 0.9240 0.1825 1\n O O39 1 0.7277 0.7970 0.4366 1\n O O40 1 0.3362 0.9051 0.9790 1\n O O41 1 0.8790 0.7689 0.9885 1\n O O42 1 0.2723 0.2030 0.5634 1\n O O43 1 0.1939 0.8669 0.4683 1\n O O44 1 0.4546 0.2169 0.8024 1\n O O45 1 0.8061 0.1331 0.5317 1\n O O46 1 0.1210 0.2311 0.0115 1\n O O47 1 0.7628 0.4537 0.1201 1\n O O48 1 0.7050 0.4639 0.3826 1\n O O49 1 0.7787 0.4140 0.8795 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4W2C20Se4O20Se\n_chemical_formula_sum \"Fe4 W2 C20 Se5 O20\"\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.2855 0.0061 0.2734 1.0000\n Fe Fe2 1.0000 0.3570 0.3260 0.3637 1.0000\n Fe Fe3 1.0000 0.7145 0.9939 0.7266 1.0000\n Fe Fe4 1.0000 0.6430 0.6740 0.6363 1.0000\n W W1 1.0000 0.6054 0.7288 0.8319 1.0000\n W W2 1.0000 0.3946 0.2712 0.1681 1.0000\n C C1 1.0000 0.6302 0.3876 0.1374 1.0000\n C C2 1.0000 0.4308 0.5895 0.6262 1.0000\n C C3 1.0000 0.5666 0.1559 0.0753 1.0000\n C C4 1.0000 0.4334 0.8441 0.9247 1.0000\n C C5 1.0000 0.9079 0.0448 0.7831 1.0000\n C C6 1.0000 0.2142 0.4872 0.3653 1.0000\n C C7 1.0000 0.7185 0.5276 0.8609 1.0000\n C C8 1.0000 0.5692 0.4105 0.3738 1.0000\n C C9 1.0000 0.2815 0.4724 0.1391 1.0000\n C C10 1.0000 0.7801 0.7544 0.9324 1.0000\n C C11 1.0000 0.3698 0.6124 0.8626 1.0000\n C C12 1.0000 0.5542 0.1278 0.7743 1.0000\n C C13 1.0000 0.7858 0.5128 0.6347 1.0000\n C C14 1.0000 0.3046 0.2524 0.4845 1.0000\n C C15 1.0000 0.7713 0.0793 0.6094 1.0000\n C C16 1.0000 0.6954 0.7476 0.5155 1.0000\n C C17 1.0000 0.4458 0.8722 0.2257 1.0000\n C C18 1.0000 0.0921 0.9552 0.2169 1.0000\n C C19 1.0000 0.2199 0.2456 0.0676 1.0000\n C C20 1.0000 0.2287 0.9207 0.3906 1.0000\n Se Se1 1.0000 0.1098 0.2207 0.3021 1.0000\n Se Se2 1.0000 0.4556 0.8732 0.6884 1.0000\n Se Se3 1.0000 0.5444 0.1268 0.3116 1.0000\n Se Se4 1.0000 0.8902 0.7793 0.6979 1.0000\n O O1 1.0000 0.2213 0.5860 0.1205 1.0000\n O O2 1.0000 0.6638 0.0949 0.0210 1.0000\n O O3 1.0000 0.2950 0.5361 0.6174 1.0000\n O O4 1.0000 0.8774 0.4094 0.6333 1.0000\n O O5 1.0000 0.2372 0.5463 0.8799 1.0000\n O O6 1.0000 0.1226 0.5906 0.3667 1.0000\n O O7 1.0000 0.0340 0.0760 0.8175 1.0000\n O O8 1.0000 0.5454 0.7831 0.1976 1.0000\n O O9 1.0000 0.9660 0.9240 0.1825 1.0000\n O O10 1.0000 0.7277 0.7970 0.4366 1.0000\n O O11 1.0000 0.3362 0.9051 0.9790 1.0000\n O O12 1.0000 0.8790 0.7689 0.9885 1.0000\n O O13 1.0000 0.2723 0.2030 0.5634 1.0000\n O O14 1.0000 0.1939 0.8669 0.4683 1.0000\n O O15 1.0000 0.4546 0.2169 0.8024 1.0000\n O O16 1.0000 0.8061 0.1331 0.5317 1.0000\n O O17 1.0000 0.1210 0.2311 0.0115 1.0000\n O O18 1.0000 0.7628 0.4537 0.1201 1.0000\n O O19 1.0000 0.7050 0.4639 0.3826 1.0000\n O O20 1.0000 0.7787 0.4140 0.8795 1.0000\n Se Se5 1.0000 0.1715 0.2289 0.1313 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 28 and 47 that are 2.5100 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_SbCNCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbCNCl4O\n_chemical_formula_sum 'Sb6 C6 N6 Cl24 O6'\n_cell_volume 1326.5492\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6341 0.9527 0.2500 1\n Sb Sb1 1 0.3186 0.3659 0.2500 1\n Sb Sb2 1 0.9527 0.3186 0.7500 1\n Sb Sb3 1 0.0473 0.6814 0.2500 1\n Sb Sb4 1 0.6814 0.6341 0.7500 1\n Sb Sb5 1 0.3659 0.0473 0.7500 1\n C C6 1 0.2967 0.7559 0.2500 1\n C C7 1 0.7559 0.4592 0.7500 1\n C C8 1 0.7033 0.2441 0.7500 1\n C C9 1 0.4592 0.7033 0.2500 1\n C C10 1 0.2441 0.5408 0.2500 1\n C C11 1 0.5408 0.2967 0.7500 1\n N N12 1 0.3717 0.5778 0.2500 1\n N N13 1 0.7939 0.3717 0.7500 1\n N N14 1 0.5778 0.2061 0.7500 1\n N N15 1 0.2061 0.6283 0.2500 1\n N N16 1 0.4222 0.7939 0.2500 1\n N N17 1 0.6283 0.4222 0.7500 1\n Cl Cl18 1 0.8149 0.8559 0.7500 1\n Cl Cl19 1 0.9590 0.8149 0.2500 1\n Cl Cl20 1 0.6872 0.6200 0.5271 1\n Cl Cl21 1 0.8559 0.0410 0.2500 1\n Cl Cl22 1 0.6200 0.9328 0.4729 1\n Cl Cl23 1 0.3800 0.0672 0.9729 1\n Cl Cl24 1 0.3952 0.8694 0.7500 1\n Cl Cl25 1 0.3128 0.3800 0.4729 1\n Cl Cl26 1 0.0672 0.6872 0.0271 1\n Cl Cl27 1 0.9328 0.3128 0.5271 1\n Cl Cl28 1 0.1306 0.5258 0.7500 1\n Cl Cl29 1 0.6048 0.1306 0.2500 1\n Cl Cl30 1 0.6200 0.9328 0.0271 1\n Cl Cl31 1 0.9328 0.3128 0.9729 1\n Cl Cl32 1 0.0672 0.6872 0.4729 1\n Cl Cl33 1 0.3800 0.0672 0.5271 1\n Cl Cl34 1 0.8694 0.4742 0.2500 1\n Cl Cl35 1 0.1851 0.1441 0.2500 1\n Cl Cl36 1 0.1441 0.9590 0.7500 1\n Cl Cl37 1 0.6872 0.6200 0.9729 1\n Cl Cl38 1 0.3128 0.3800 0.0271 1\n Cl Cl39 1 0.4742 0.6048 0.7500 1\n Cl Cl40 1 0.0410 0.1851 0.7500 1\n Cl Cl41 1 0.5258 0.3952 0.2500 1\n O O42 1 0.2510 0.8316 0.2500 1\n O O43 1 0.1684 0.4194 0.2500 1\n O O44 1 0.4194 0.2510 0.7500 1\n O O45 1 0.5806 0.7490 0.2500 1\n O O46 1 0.7490 0.1684 0.7500 1\n O O47 1 0.8316 0.5806 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Sb6C6N6Cl24O6Lu\n_chemical_formula_sum \"Sb6 C6 N6 Cl24 O6 Lu1\"\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6341 0.9527 0.2500 1.0000\n Sb Sb2 1.0000 0.3186 0.3659 0.2500 1.0000\n Sb Sb3 1.0000 0.9527 0.3186 0.7500 1.0000\n Sb Sb4 1.0000 0.0473 0.6814 0.2500 1.0000\n Sb Sb5 1.0000 0.6814 0.6341 0.7500 1.0000\n Sb Sb6 1.0000 0.3659 0.0473 0.7500 1.0000\n C C1 1.0000 0.2967 0.7559 0.2500 1.0000\n C C2 1.0000 0.7559 0.4592 0.7500 1.0000\n C C3 1.0000 0.7033 0.2441 0.7500 1.0000\n C C4 1.0000 0.4592 0.7033 0.2500 1.0000\n C C5 1.0000 0.2441 0.5408 0.2500 1.0000\n C C6 1.0000 0.5408 0.2967 0.7500 1.0000\n N N1 1.0000 0.3717 0.5778 0.2500 1.0000\n N N2 1.0000 0.7939 0.3717 0.7500 1.0000\n N N3 1.0000 0.5778 0.2061 0.7500 1.0000\n N N4 1.0000 0.2061 0.6283 0.2500 1.0000\n N N5 1.0000 0.4222 0.7939 0.2500 1.0000\n N N6 1.0000 0.6283 0.4222 0.7500 1.0000\n Cl Cl1 1.0000 0.8149 0.8559 0.7500 1.0000\n Cl Cl2 1.0000 0.9590 0.8149 0.2500 1.0000\n Cl Cl3 1.0000 0.6872 0.6200 0.5271 1.0000\n Cl Cl4 1.0000 0.8559 0.0410 0.2500 1.0000\n Cl Cl5 1.0000 0.6200 0.9328 0.4729 1.0000\n Cl Cl6 1.0000 0.3800 0.0672 0.9729 1.0000\n Cl Cl7 1.0000 0.3952 0.8694 0.7500 1.0000\n Cl Cl8 1.0000 0.3128 0.3800 0.4729 1.0000\n Cl Cl9 1.0000 0.0672 0.6872 0.0271 1.0000\n Cl Cl10 1.0000 0.9328 0.3128 0.5271 1.0000\n Cl Cl11 1.0000 0.1306 0.5258 0.7500 1.0000\n Cl Cl12 1.0000 0.6048 0.1306 0.2500 1.0000\n Cl Cl13 1.0000 0.6200 0.9328 0.0271 1.0000\n Cl Cl14 1.0000 0.9328 0.3128 0.9729 1.0000\n Cl Cl15 1.0000 0.0672 0.6872 0.4729 1.0000\n Cl Cl16 1.0000 0.3800 0.0672 0.5271 1.0000\n Cl Cl17 1.0000 0.8694 0.4742 0.2500 1.0000\n Cl Cl18 1.0000 0.1851 0.1441 0.2500 1.0000\n Cl Cl19 1.0000 0.1441 0.9590 0.7500 1.0000\n Cl Cl20 1.0000 0.6872 0.6200 0.9729 1.0000\n Cl Cl21 1.0000 0.3128 0.3800 0.0271 1.0000\n Cl Cl22 1.0000 0.4742 0.6048 0.7500 1.0000\n Cl Cl23 1.0000 0.0410 0.1851 0.7500 1.0000\n Cl Cl24 1.0000 0.5258 0.3952 0.2500 1.0000\n O O1 1.0000 0.2510 0.8316 0.2500 1.0000\n O O2 1.0000 0.1684 0.4194 0.2500 1.0000\n O O3 1.0000 0.4194 0.2510 0.7500 1.0000\n O O4 1.0000 0.5806 0.7490 0.2500 1.0000\n O O5 1.0000 0.7490 0.1684 0.7500 1.0000\n O O6 1.0000 0.8316 0.5806 0.7500 1.0000\n Lu Lu1 1.0000 0.3463 0.5427 0.7500 1.0000\n" + }, + { + "action_prompt": "Insert Mt between atoms at indices 31 and 29 that are 3.7300 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb2Sb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Sb4O11\n_chemical_formula_sum 'Rb4 Sb8 O22'\n_cell_volume 536.5205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5086 0.5086 0.7447 1\n Rb Rb1 1 0.2649 0.2649 0.0069 1\n Rb Rb2 1 0.4914 0.4914 0.2553 1\n Rb Rb3 1 0.7351 0.7351 0.9931 1\n Sb Sb4 1 0.9284 0.9284 0.0984 1\n Sb Sb5 1 0.4314 0.9175 0.5634 1\n Sb Sb6 1 0.0825 0.5686 0.4366 1\n Sb Sb7 1 0.9175 0.4314 0.5634 1\n Sb Sb8 1 0.9243 0.9243 0.6169 1\n Sb Sb9 1 0.0716 0.0716 0.9016 1\n Sb Sb10 1 0.0757 0.0757 0.3831 1\n Sb Sb11 1 0.5686 0.0825 0.4366 1\n O O12 1 0.0508 0.4762 0.6665 1\n O O13 1 0.1172 0.1172 0.1322 1\n O O14 1 0.4762 0.0508 0.6665 1\n O O15 1 0.1655 0.6573 0.5702 1\n O O16 1 0.8334 0.8334 0.5089 1\n O O17 1 0.3394 0.3394 0.3601 1\n O O18 1 0.3259 0.9312 0.8091 1\n O O19 1 0.8293 0.1707 -0.0000 1\n O O20 1 0.6573 0.1655 0.5702 1\n O O21 1 0.6741 0.0688 0.1909 1\n O O22 1 0.1666 0.1666 0.4911 1\n O O23 1 0.8345 0.3427 0.4298 1\n O O24 1 0.0688 0.6741 0.1909 1\n O O25 1 0.1707 0.8293 -0.0000 1\n O O26 1 0.5238 0.9492 0.3335 1\n O O27 1 0.9312 0.3259 0.8091 1\n O O28 1 0.6606 0.6606 0.6399 1\n O O29 1 0.9765 0.9765 0.3455 1\n O O30 1 0.9492 0.5238 0.3335 1\n O O31 1 0.3427 0.8345 0.4298 1\n O O32 1 0.0235 0.0235 0.6545 1\n O O33 1 0.8828 0.8828 0.8678 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Sb8O22Mt\n_chemical_formula_sum \"Rb4 Sb8 O22 Mt1\"\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5086 0.5086 0.7447 1.0000\n Rb Rb2 1.0000 0.2649 0.2649 0.0069 1.0000\n Rb Rb3 1.0000 0.4914 0.4914 0.2553 1.0000\n Rb Rb4 1.0000 0.7351 0.7351 0.9931 1.0000\n Sb Sb1 1.0000 0.9284 0.9284 0.0984 1.0000\n Sb Sb2 1.0000 0.4314 0.9175 0.5634 1.0000\n Sb Sb3 1.0000 0.0825 0.5686 0.4366 1.0000\n Sb Sb4 1.0000 0.9175 0.4314 0.5634 1.0000\n Sb Sb5 1.0000 0.9243 0.9243 0.6169 1.0000\n Sb Sb6 1.0000 0.0716 0.0716 0.9016 1.0000\n Sb Sb7 1.0000 0.0757 0.0757 0.3831 1.0000\n Sb Sb8 1.0000 0.5686 0.0825 0.4366 1.0000\n O O1 1.0000 0.0508 0.4762 0.6665 1.0000\n O O2 1.0000 0.1172 0.1172 0.1322 1.0000\n O O3 1.0000 0.4762 0.0508 0.6665 1.0000\n O O4 1.0000 0.1655 0.6573 0.5702 1.0000\n O O5 1.0000 0.8334 0.8334 0.5089 1.0000\n O O6 1.0000 0.3394 0.3394 0.3601 1.0000\n O O7 1.0000 0.3259 0.9312 0.8091 1.0000\n O O8 1.0000 0.8293 0.1707 1.0000 1.0000\n O O9 1.0000 0.6573 0.1655 0.5702 1.0000\n O O10 1.0000 0.6741 0.0688 0.1909 1.0000\n O O11 1.0000 0.1666 0.1666 0.4911 1.0000\n O O12 1.0000 0.8345 0.3427 0.4298 1.0000\n O O13 1.0000 0.0688 0.6741 0.1909 1.0000\n O O14 1.0000 0.1707 0.8293 1.0000 1.0000\n O O15 1.0000 0.5238 0.9492 0.3335 1.0000\n O O16 1.0000 0.9312 0.3259 0.8091 1.0000\n O O17 1.0000 0.6606 0.6606 0.6399 1.0000\n O O18 1.0000 0.9765 0.9765 0.3455 1.0000\n O O19 1.0000 0.9492 0.5238 0.3335 1.0000\n O O20 1.0000 0.3427 0.8345 0.4298 1.0000\n O O21 1.0000 0.0235 0.0235 0.6545 1.0000\n O O22 1.0000 0.8828 0.8828 0.8678 1.0000\n Mt Mt1 1.0000 0.6460 0.9025 0.3894 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 9 and 13 that are 5.8400 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_AgBi2S3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBi2S3Cl\n_chemical_formula_sum 'Ag2 Bi4 S6 Cl2'\n_cell_volume 336.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.2500 0.9411 0.4063 1\n Ag Ag1 1 0.7500 0.0589 0.5937 1\n Bi Bi2 1 0.2500 0.4592 0.3459 1\n Bi Bi3 1 0.7500 0.5408 0.6541 1\n Bi Bi4 1 0.7500 0.1870 0.0729 1\n Bi Bi5 1 0.2500 0.8130 0.9271 1\n S S6 1 0.2500 0.9595 0.1458 1\n S S7 1 0.7500 0.6822 0.4136 1\n S S8 1 0.2500 0.3178 0.5864 1\n S S9 1 0.7500 0.0405 0.8542 1\n S S10 1 0.7500 0.2000 0.3382 1\n S S11 1 0.2500 0.8000 0.6618 1\n Cl Cl12 1 0.2500 0.4043 0.8979 1\n Cl Cl13 1 0.7500 0.5957 0.1021 1\n", + "output": "data_image0\n_chemical_formula_structural Ag2Bi4S6Cl2K\n_chemical_formula_sum \"Ag2 Bi4 S6 Cl2 K1\"\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.2500 0.9411 0.4063 1.0000\n Ag Ag2 1.0000 0.7500 0.0589 0.5937 1.0000\n Bi Bi1 1.0000 0.2500 0.4592 0.3459 1.0000\n Bi Bi2 1.0000 0.7500 0.5408 0.6541 1.0000\n Bi Bi3 1.0000 0.7500 0.1870 0.0729 1.0000\n Bi Bi4 1.0000 0.2500 0.8130 0.9271 1.0000\n S S1 1.0000 0.2500 0.9595 0.1458 1.0000\n S S2 1.0000 0.7500 0.6822 0.4136 1.0000\n S S3 1.0000 0.2500 0.3178 0.5864 1.0000\n S S4 1.0000 0.7500 0.0405 0.8542 1.0000\n S S5 1.0000 0.7500 0.2000 0.3382 1.0000\n S S6 1.0000 0.2500 0.8000 0.6618 1.0000\n Cl Cl1 1.0000 0.2500 0.4043 0.8979 1.0000\n Cl Cl2 1.0000 0.7500 0.5957 0.1021 1.0000\n K K1 1.0000 0.7500 0.4271 0.3304 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 2 and 0 that are 2.2700 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SO4\n_chemical_formula_sum 'Li4 S2 O8'\n_cell_volume 142.3048\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Li Li1 1 0.1749 0.8251 0.2500 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.8251 0.1749 0.7500 1\n S S4 1 0.1466 0.8534 0.7500 1\n S S5 1 0.8534 0.1466 0.2500 1\n O O6 1 0.7452 0.8208 0.2500 1\n O O7 1 0.1792 0.2548 0.2500 1\n O O8 1 0.7492 0.2508 0.4443 1\n O O9 1 0.2548 0.1792 0.7500 1\n O O10 1 0.7492 0.2508 0.0557 1\n O O11 1 0.8208 0.7452 0.7500 1\n O O12 1 0.2508 0.7492 0.5557 1\n O O13 1 0.2508 0.7492 0.9443 1\n", + "output": "data_image0\n_chemical_formula_structural Li4S2O8Ne\n_chemical_formula_sum \"Li4 S2 O8 Ne1\"\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li2 1.0000 0.1749 0.8251 0.2500 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.8251 0.1749 0.7500 1.0000\n S S1 1.0000 0.1466 0.8534 0.7500 1.0000\n S S2 1.0000 0.8534 0.1466 0.2500 1.0000\n O O1 1.0000 0.7452 0.8208 0.2500 1.0000\n O O2 1.0000 0.1792 0.2548 0.2500 1.0000\n O O3 1.0000 0.7492 0.2508 0.4443 1.0000\n O O4 1.0000 0.2548 0.1792 0.7500 1.0000\n O O5 1.0000 0.7492 0.2508 0.0557 1.0000\n O O6 1.0000 0.8208 0.7452 0.7500 1.0000\n O O7 1.0000 0.2508 0.7492 0.5557 1.0000\n O O8 1.0000 0.2508 0.7492 0.9443 1.0000\n Ne Ne1 1.0000 0.5000 0.5000 0.3658 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 6 and 7 that are 0.4900 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 131.5588\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.9922 0.9833 0.2132 1\n Mo Mo1 1 0.5078 0.4833 0.7132 1\n Mo Mo2 1 0.0078 0.0167 0.7868 1\n Mo Mo3 1 0.4922 0.5167 0.2868 1\n O O4 1 0.2810 0.2659 0.3777 1\n O O5 1 0.2190 0.7659 0.8777 1\n O O6 1 0.7809 0.2341 0.1223 1\n O O7 1 0.7191 0.7341 0.6223 1\n O O8 1 0.8021 0.2011 0.5917 1\n O O9 1 0.6979 0.7011 0.0917 1\n O O10 1 0.3021 0.2989 0.9083 1\n O O11 1 0.1979 0.7989 0.4083 1\n", + "output": "data_image0\n_chemical_formula_structural Mo4O8I\n_chemical_formula_sum \"Mo4 O8 I1\"\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.9922 0.9833 0.2132 1.0000\n Mo Mo2 1.0000 0.5078 0.4833 0.7132 1.0000\n Mo Mo3 1.0000 0.0078 0.0167 0.7868 1.0000\n Mo Mo4 1.0000 0.4922 0.5167 0.2868 1.0000\n O O1 1.0000 0.2810 0.2659 0.3777 1.0000\n O O2 1.0000 0.2190 0.7659 0.8777 1.0000\n O O3 1.0000 0.7809 0.2341 0.1223 1.0000\n O O4 1.0000 0.7191 0.7341 0.6223 1.0000\n O O5 1.0000 0.8021 0.2011 0.5917 1.0000\n O O6 1.0000 0.6979 0.7011 0.0917 1.0000\n O O7 1.0000 0.3021 0.2989 0.9083 1.0000\n O O8 1.0000 0.1979 0.7989 0.4083 1.0000\n I I1 1.0000 0.7704 0.3197 0.2078 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 13 and 31 that are 8.0600 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_GdH6C4NO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdH6C4NO9\n_chemical_formula_sum 'Gd2 H12 C8 N2 O18'\n_cell_volume 466.8786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6037 0.5000 0.2500 1\n Gd Gd1 1 0.3963 0.5000 0.7500 1\n H H2 1 0.9197 0.0353 0.3026 1\n H H3 1 0.0853 0.6050 0.1697 1\n H H4 1 0.8854 0.8667 0.8215 1\n H H5 1 0.0853 0.3950 0.3303 1\n H H6 1 0.9197 0.9647 0.1974 1\n H H7 1 0.9147 0.3950 0.8303 1\n H H8 1 0.1146 0.8667 0.3215 1\n H H9 1 0.9147 0.6050 0.6697 1\n H H10 1 0.0803 0.0353 0.8026 1\n H H11 1 0.0803 0.9647 0.6974 1\n H H12 1 0.8854 0.1333 0.6785 1\n H H13 1 0.1146 0.1333 0.1785 1\n C C14 1 0.4044 0.4204 0.0425 1\n C C15 1 0.4044 0.5796 0.4575 1\n C C16 1 0.6104 0.0331 0.0132 1\n C C17 1 0.3896 0.9669 0.9868 1\n C C18 1 0.3896 0.0331 0.5132 1\n C C19 1 0.6104 0.9669 0.4868 1\n C C20 1 0.5956 0.4204 0.5425 1\n C C21 1 0.5956 0.5796 0.9575 1\n N N22 1 0.0165 0.0000 0.2500 1\n N N23 1 0.9835 0.0000 0.7500 1\n O O24 1 0.3888 0.3368 0.1698 1\n O O25 1 0.7228 0.8826 0.1173 1\n O O26 1 0.3391 0.7668 0.0708 1\n O O27 1 0.2772 0.1174 0.8827 1\n O O28 1 0.2767 0.3830 0.9794 1\n O O29 1 0.6112 0.3368 0.6698 1\n O O30 1 0.7233 0.3830 0.4794 1\n O O31 1 0.6609 0.2332 0.9292 1\n O O32 1 0.6609 0.7668 0.5708 1\n O O33 1 0.7233 0.6170 0.0206 1\n O O34 1 0.2772 0.8826 0.6173 1\n O O35 1 0.3391 0.2332 0.4292 1\n O O36 1 0.3888 0.6632 0.3302 1\n O O37 1 0.7228 0.1174 0.3827 1\n O O38 1 0.9904 0.5000 0.2500 1\n O O39 1 0.0096 0.5000 0.7500 1\n O O40 1 0.6112 0.6632 0.8302 1\n O O41 1 0.2767 0.6170 0.5206 1\n", + "output": "data_image0\n_chemical_formula_structural Gd2H12C8N2O18Sn\n_chemical_formula_sum \"Gd2 H12 C8 N2 O18 Sn1\"\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6037 0.5000 0.2500 1.0000\n Gd Gd2 1.0000 0.3963 0.5000 0.7500 1.0000\n H H1 1.0000 0.9197 0.0353 0.3026 1.0000\n H H2 1.0000 0.0853 0.6050 0.1697 1.0000\n H H3 1.0000 0.8854 0.8667 0.8215 1.0000\n H H4 1.0000 0.0853 0.3950 0.3303 1.0000\n H H5 1.0000 0.9197 0.9647 0.1974 1.0000\n H H6 1.0000 0.9147 0.3950 0.8303 1.0000\n H H7 1.0000 0.1146 0.8667 0.3215 1.0000\n H H8 1.0000 0.9147 0.6050 0.6697 1.0000\n H H9 1.0000 0.0803 0.0353 0.8026 1.0000\n H H10 1.0000 0.0803 0.9647 0.6974 1.0000\n H H11 1.0000 0.8854 0.1333 0.6785 1.0000\n H H12 1.0000 0.1146 0.1333 0.1785 1.0000\n C C1 1.0000 0.4044 0.4204 0.0425 1.0000\n C C2 1.0000 0.4044 0.5796 0.4575 1.0000\n C C3 1.0000 0.6104 0.0331 0.0132 1.0000\n C C4 1.0000 0.3896 0.9669 0.9868 1.0000\n C C5 1.0000 0.3896 0.0331 0.5132 1.0000\n C C6 1.0000 0.6104 0.9669 0.4868 1.0000\n C C7 1.0000 0.5956 0.4204 0.5425 1.0000\n C C8 1.0000 0.5956 0.5796 0.9575 1.0000\n N N1 1.0000 0.0165 0.0000 0.2500 1.0000\n N N2 1.0000 0.9835 0.0000 0.7500 1.0000\n O O1 1.0000 0.3888 0.3368 0.1698 1.0000\n O O2 1.0000 0.7229 0.8826 0.1173 1.0000\n O O3 1.0000 0.3391 0.7668 0.0708 1.0000\n O O4 1.0000 0.2772 0.1174 0.8827 1.0000\n O O5 1.0000 0.2767 0.3830 0.9794 1.0000\n O O6 1.0000 0.6112 0.3368 0.6698 1.0000\n O O7 1.0000 0.7233 0.3830 0.4794 1.0000\n O O8 1.0000 0.6609 0.2332 0.9292 1.0000\n O O9 1.0000 0.6609 0.7668 0.5708 1.0000\n O O10 1.0000 0.7233 0.6170 0.0206 1.0000\n O O11 1.0000 0.2772 0.8826 0.6173 1.0000\n O O12 1.0000 0.3391 0.2332 0.4292 1.0000\n O O13 1.0000 0.3888 0.6632 0.3302 1.0000\n O O14 1.0000 0.7229 0.1174 0.3827 1.0000\n O O15 1.0000 0.9904 0.5000 0.2500 1.0000\n O O16 1.0000 0.0096 0.5000 0.7500 1.0000\n O O17 1.0000 0.6112 0.6632 0.8302 1.0000\n O O18 1.0000 0.2767 0.6170 0.5206 1.0000\n Sn Sn1 1.0000 0.5387 0.2108 0.7614 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 1 and 8 that are 1.1600 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3Ta6Si4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Ta6Si4O23\n_chemical_formula_sum 'Ba3 Ta6 Si4 O23'\n_cell_volume 556.0384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5898 0.5000 1\n Ba Ba1 1 0.4102 0.4102 0.5000 1\n Ba Ba2 1 0.5898 0.0000 0.5000 1\n Ta Ta3 1 0.2376 0.0000 0.7505 1\n Ta Ta4 1 0.0000 0.2376 0.2495 1\n Ta Ta5 1 0.7624 0.7624 0.2495 1\n Ta Ta6 1 0.7624 0.7624 0.7505 1\n Ta Ta7 1 0.2376 0.0000 0.2495 1\n Ta Ta8 1 0.0000 0.2376 0.7505 1\n Si Si9 1 0.6667 0.3333 0.7901 1\n Si Si10 1 0.3333 0.6667 0.7901 1\n Si Si11 1 0.6667 0.3333 0.2099 1\n Si Si12 1 0.3333 0.6667 0.2099 1\n O O13 1 0.1728 0.1728 0.7341 1\n O O14 1 0.1865 0.4851 0.7127 1\n O O15 1 0.2985 0.8135 0.7127 1\n O O16 1 0.1865 0.4851 0.2873 1\n O O17 1 0.8272 0.0000 0.7341 1\n O O18 1 0.7201 0.7201 0.0000 1\n O O19 1 0.8272 0.0000 0.2659 1\n O O20 1 0.5149 0.7015 0.7127 1\n O O21 1 0.8135 0.2985 0.2873 1\n O O22 1 0.2799 0.0000 0.0000 1\n O O23 1 0.4851 0.1865 0.7127 1\n O O24 1 0.4851 0.1865 0.2873 1\n O O25 1 0.7015 0.5149 0.2873 1\n O O26 1 0.1728 0.1728 0.2659 1\n O O27 1 0.7015 0.5149 0.7127 1\n O O28 1 0.0000 0.2799 0.0000 1\n O O29 1 0.6667 0.3333 0.0000 1\n O O30 1 0.5149 0.7015 0.2873 1\n O O31 1 0.0000 0.8272 0.7341 1\n O O32 1 0.0000 0.8272 0.2659 1\n O O33 1 0.8135 0.2985 0.7127 1\n O O34 1 0.3333 0.6667 0.0000 1\n O O35 1 0.2985 0.8135 0.2873 1\n", + "output": "data_image0\n_chemical_formula_structural Ba3Ta6Si4O23Ga\n_chemical_formula_sum \"Ba3 Ta6 Si4 O23 Ga1\"\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5898 0.5000 1.0000\n Ba Ba2 1.0000 0.4102 0.4102 0.5000 1.0000\n Ba Ba3 1.0000 0.5898 0.0000 0.5000 1.0000\n Ta Ta1 1.0000 0.2376 0.0000 0.7505 1.0000\n Ta Ta2 1.0000 0.0000 0.2376 0.2495 1.0000\n Ta Ta3 1.0000 0.7624 0.7624 0.2495 1.0000\n Ta Ta4 1.0000 0.7624 0.7624 0.7505 1.0000\n Ta Ta5 1.0000 0.2376 0.0000 0.2495 1.0000\n Ta Ta6 1.0000 0.0000 0.2376 0.7505 1.0000\n Si Si1 1.0000 0.6667 0.3333 0.7901 1.0000\n Si Si2 1.0000 0.3333 0.6667 0.7901 1.0000\n Si Si3 1.0000 0.6667 0.3333 0.2099 1.0000\n Si Si4 1.0000 0.3333 0.6667 0.2099 1.0000\n O O1 1.0000 0.1728 0.1728 0.7341 1.0000\n O O2 1.0000 0.1865 0.4851 0.7127 1.0000\n O O3 1.0000 0.2985 0.8135 0.7127 1.0000\n O O4 1.0000 0.1865 0.4851 0.2873 1.0000\n O O5 1.0000 0.8272 0.0000 0.7341 1.0000\n O O6 1.0000 0.7201 0.7201 0.0000 1.0000\n O O7 1.0000 0.8272 0.0000 0.2659 1.0000\n O O8 1.0000 0.5149 0.7015 0.7127 1.0000\n O O9 1.0000 0.8135 0.2985 0.2873 1.0000\n O O10 1.0000 0.2799 0.0000 0.0000 1.0000\n O O11 1.0000 0.4851 0.1865 0.7127 1.0000\n O O12 1.0000 0.4851 0.1865 0.2873 1.0000\n O O13 1.0000 0.7015 0.5149 0.2873 1.0000\n O O14 1.0000 0.1728 0.1728 0.2659 1.0000\n O O15 1.0000 0.7015 0.5149 0.7127 1.0000\n O O16 1.0000 0.0000 0.2799 0.0000 1.0000\n O O17 1.0000 0.6667 0.3333 0.0000 1.0000\n O O18 1.0000 0.5149 0.7015 0.2873 1.0000\n O O19 1.0000 0.0000 0.8272 0.7341 1.0000\n O O20 1.0000 0.0000 0.8272 0.2659 1.0000\n O O21 1.0000 0.8135 0.2985 0.7127 1.0000\n O O22 1.0000 0.3333 0.6667 0.0000 1.0000\n O O23 1.0000 0.2985 0.8135 0.2873 1.0000\n Ga Ga1 1.0000 0.2847 0.3574 0.5767 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 26 and 3 that are 3.7300 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_CsZr2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZr2(PO4)3\n_chemical_formula_sum 'Cs2 Zr4 P6 O24'\n_cell_volume 558.0064\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0000 0.0000 0.0000 1\n Cs Cs1 1 0.5000 0.5000 0.5000 1\n Zr Zr2 1 0.1522 0.1522 0.1522 1\n Zr Zr3 1 0.6522 0.6522 0.6522 1\n Zr Zr4 1 0.3478 0.3478 0.3478 1\n Zr Zr5 1 0.8478 0.8478 0.8478 1\n P P6 1 0.5333 0.9667 0.2500 1\n P P7 1 0.9667 0.2500 0.5333 1\n P P8 1 0.2500 0.5333 0.9667 1\n P P9 1 0.0333 0.7500 0.4667 1\n P P10 1 0.4667 0.0333 0.7500 1\n P P11 1 0.7500 0.4667 0.0333 1\n O O12 1 0.1941 0.5761 0.4247 1\n O O13 1 0.8059 0.4239 0.5753 1\n O O14 1 0.0133 0.7382 0.6421 1\n O O15 1 0.0753 0.9239 0.3059 1\n O O16 1 0.7382 0.6421 0.0133 1\n O O17 1 0.6941 0.9247 0.0761 1\n O O18 1 0.6421 0.0133 0.7382 1\n O O19 1 0.5761 0.4247 0.1941 1\n O O20 1 0.7618 0.4867 0.8579 1\n O O21 1 0.5753 0.8059 0.4239 1\n O O22 1 0.1421 0.2382 0.5133 1\n O O23 1 0.9239 0.3059 0.0753 1\n O O24 1 0.4239 0.5753 0.8059 1\n O O25 1 0.4867 0.8579 0.7618 1\n O O26 1 0.9867 0.2618 0.3579 1\n O O27 1 0.3579 0.9867 0.2618 1\n O O28 1 0.2618 0.3579 0.9867 1\n O O29 1 0.9247 0.0761 0.6941 1\n O O30 1 0.5133 0.1421 0.2382 1\n O O31 1 0.0761 0.6941 0.9247 1\n O O32 1 0.2382 0.5133 0.1421 1\n O O33 1 0.3059 0.0753 0.9239 1\n O O34 1 0.8579 0.7618 0.4867 1\n O O35 1 0.4247 0.1941 0.5761 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Zr4P6O24Cs\n_chemical_formula_sum \"Cs3 Zr4 P6 O24\"\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cs Cs2 1.0000 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.1522 0.1522 0.1522 1.0000\n Zr Zr2 1.0000 0.6522 0.6522 0.6522 1.0000\n Zr Zr3 1.0000 0.3478 0.3478 0.3478 1.0000\n Zr Zr4 1.0000 0.8478 0.8478 0.8478 1.0000\n P P1 1.0000 0.5333 0.9667 0.2500 1.0000\n P P2 1.0000 0.9667 0.2500 0.5333 1.0000\n P P3 1.0000 0.2500 0.5333 0.9667 1.0000\n P P4 1.0000 0.0333 0.7500 0.4667 1.0000\n P P5 1.0000 0.4667 0.0333 0.7500 1.0000\n P P6 1.0000 0.7500 0.4667 0.0333 1.0000\n O O1 1.0000 0.1941 0.5761 0.4247 1.0000\n O O2 1.0000 0.8059 0.4239 0.5753 1.0000\n O O3 1.0000 0.0133 0.7382 0.6421 1.0000\n O O4 1.0000 0.0753 0.9239 0.3059 1.0000\n O O5 1.0000 0.7382 0.6421 0.0133 1.0000\n O O6 1.0000 0.6941 0.9247 0.0761 1.0000\n O O7 1.0000 0.6421 0.0133 0.7382 1.0000\n O O8 1.0000 0.5761 0.4247 0.1941 1.0000\n O O9 1.0000 0.7618 0.4867 0.8579 1.0000\n O O10 1.0000 0.5753 0.8059 0.4239 1.0000\n O O11 1.0000 0.1421 0.2382 0.5133 1.0000\n O O12 1.0000 0.9239 0.3059 0.0753 1.0000\n O O13 1.0000 0.4239 0.5753 0.8059 1.0000\n O O14 1.0000 0.4867 0.8579 0.7618 1.0000\n O O15 1.0000 0.9867 0.2618 0.3579 1.0000\n O O16 1.0000 0.3579 0.9867 0.2618 1.0000\n O O17 1.0000 0.2618 0.3579 0.9867 1.0000\n O O18 1.0000 0.9247 0.0761 0.6941 1.0000\n O O19 1.0000 0.5133 0.1421 0.2382 1.0000\n O O20 1.0000 0.0761 0.6941 0.9247 1.0000\n O O21 1.0000 0.2382 0.5133 0.1421 1.0000\n O O22 1.0000 0.3059 0.0753 0.9239 1.0000\n O O23 1.0000 0.8579 0.7618 0.4867 1.0000\n O O24 1.0000 0.4247 0.1941 0.5761 1.0000\n Cs Cs3 1.0000 0.7117 0.5828 0.5999 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 7 and 17 that are 1.7500 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba4Ho(RuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Ho(RuO4)3\n_chemical_formula_sum 'Ba4 Ho1 Ru3 O12'\n_cell_volume 300.0114\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7145 0.7145 0.7145 1\n Ba Ba1 1 0.2855 0.2855 0.2855 1\n Ba Ba2 1 0.1292 0.1292 0.1292 1\n Ba Ba3 1 0.8708 0.8708 0.8708 1\n Ho Ho4 1 0.0000 0.0000 0.0000 1\n Ru Ru5 1 0.4131 0.4131 0.4131 1\n Ru Ru6 1 0.5000 0.5000 0.5000 1\n Ru Ru7 1 0.5869 0.5869 0.5869 1\n O O8 1 0.2185 0.2185 0.6925 1\n O O9 1 0.6125 0.1474 0.6125 1\n O O10 1 0.8526 0.3875 0.3875 1\n O O11 1 0.6125 0.6125 0.1474 1\n O O12 1 0.3875 0.3875 0.8526 1\n O O13 1 0.7815 0.7815 0.3075 1\n O O14 1 0.6925 0.2185 0.2185 1\n O O15 1 0.2185 0.6925 0.2185 1\n O O16 1 0.7815 0.3075 0.7815 1\n O O17 1 0.3875 0.8526 0.3875 1\n O O18 1 0.1474 0.6125 0.6125 1\n O O19 1 0.3075 0.7815 0.7815 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4HoRu3O12P\n_chemical_formula_sum \"Ba4 Ho1 Ru3 O12 P1\"\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7145 0.7145 0.7145 1.0000\n Ba Ba2 1.0000 0.2855 0.2855 0.2855 1.0000\n Ba Ba3 1.0000 0.1292 0.1292 0.1292 1.0000\n Ba Ba4 1.0000 0.8708 0.8708 0.8708 1.0000\n Ho Ho1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ru Ru1 1.0000 0.4131 0.4131 0.4131 1.0000\n Ru Ru2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru3 1.0000 0.5869 0.5869 0.5869 1.0000\n O O1 1.0000 0.2185 0.2185 0.6925 1.0000\n O O2 1.0000 0.6125 0.1474 0.6125 1.0000\n O O3 1.0000 0.8526 0.3875 0.3875 1.0000\n O O4 1.0000 0.6125 0.6125 0.1474 1.0000\n O O5 1.0000 0.3875 0.3875 0.8526 1.0000\n O O6 1.0000 0.7815 0.7815 0.3075 1.0000\n O O7 1.0000 0.6925 0.2185 0.2185 1.0000\n O O8 1.0000 0.2185 0.6925 0.2185 1.0000\n O O9 1.0000 0.7815 0.3075 0.7815 1.0000\n O O10 1.0000 0.3875 0.8526 0.3875 1.0000\n O O11 1.0000 0.1474 0.6125 0.6125 1.0000\n O O12 1.0000 0.3075 0.7815 0.7815 1.0000\n P P1 1.0000 0.4172 0.8130 0.4172 1.0000\n" + }, + { + "action_prompt": "Insert Cs between atoms at indices 8 and 13 that are 1.2700 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_K4Sr(SiO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4Sr(SiO3)3\n_chemical_formula_sum 'K8 Sr2 Si6 O18'\n_cell_volume 521.1841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3418 0.7654 0.7500 1\n K K1 1 0.9449 0.0551 -0.0000 1\n K K2 1 0.5011 0.4989 -0.0000 1\n K K3 1 0.2346 0.6582 0.2500 1\n K K4 1 0.2193 0.2276 0.7500 1\n K K5 1 0.5011 0.4989 0.5000 1\n K K6 1 0.7724 0.7807 0.2500 1\n K K7 1 0.9449 0.0551 0.5000 1\n Sr Sr8 1 0.7250 0.2554 0.7500 1\n Sr Sr9 1 0.7446 0.2750 0.2500 1\n Si Si10 1 0.4086 0.9800 0.0311 1\n Si Si11 1 0.0200 0.5914 0.9689 1\n Si Si12 1 0.0200 0.5914 0.5311 1\n Si Si13 1 0.2603 0.1887 0.2500 1\n Si Si14 1 0.8113 0.7397 0.7500 1\n Si Si15 1 0.4086 0.9800 0.4689 1\n O O16 1 0.9464 0.7290 0.8711 1\n O O17 1 0.0271 0.4001 0.6028 1\n O O18 1 0.8869 0.5529 0.0905 1\n O O19 1 0.2710 0.0536 0.1289 1\n O O20 1 0.2710 0.0536 0.3711 1\n O O21 1 0.2598 0.7402 -0.0000 1\n O O22 1 0.4471 0.1131 0.5905 1\n O O23 1 0.4471 0.1131 0.9095 1\n O O24 1 0.5988 0.5483 0.7500 1\n O O25 1 0.2598 0.7402 0.5000 1\n O O26 1 0.5999 0.9729 0.1028 1\n O O27 1 0.0428 0.2011 0.2500 1\n O O28 1 0.7989 0.9572 0.7500 1\n O O29 1 0.4517 0.4012 0.2500 1\n O O30 1 0.8869 0.5529 0.4095 1\n O O31 1 0.0271 0.4001 0.8972 1\n O O32 1 0.5999 0.9729 0.3972 1\n O O33 1 0.9464 0.7290 0.6289 1\n", + "output": "data_image0\n_chemical_formula_structural K8Sr2Si6O18Cs\n_chemical_formula_sum \"K8 Sr2 Si6 O18 Cs1\"\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3418 0.7654 0.7500 1.0000\n K K2 1.0000 0.9449 0.0551 0.0000 1.0000\n K K3 1.0000 0.5011 0.4989 0.0000 1.0000\n K K4 1.0000 0.2346 0.6582 0.2500 1.0000\n K K5 1.0000 0.2193 0.2276 0.7500 1.0000\n K K6 1.0000 0.5011 0.4989 0.5000 1.0000\n K K7 1.0000 0.7724 0.7807 0.2500 1.0000\n K K8 1.0000 0.9449 0.0551 0.5000 1.0000\n Sr Sr1 1.0000 0.7250 0.2554 0.7500 1.0000\n Sr Sr2 1.0000 0.7446 0.2750 0.2500 1.0000\n Si Si1 1.0000 0.4086 0.9800 0.0311 1.0000\n Si Si2 1.0000 0.0200 0.5914 0.9689 1.0000\n Si Si3 1.0000 0.0200 0.5914 0.5311 1.0000\n Si Si4 1.0000 0.2603 0.1887 0.2500 1.0000\n Si Si5 1.0000 0.8113 0.7397 0.7500 1.0000\n Si Si6 1.0000 0.4086 0.9800 0.4689 1.0000\n O O1 1.0000 0.9464 0.7290 0.8711 1.0000\n O O2 1.0000 0.0271 0.4001 0.6028 1.0000\n O O3 1.0000 0.8869 0.5529 0.0905 1.0000\n O O4 1.0000 0.2710 0.0536 0.1289 1.0000\n O O5 1.0000 0.2710 0.0536 0.3711 1.0000\n O O6 1.0000 0.2598 0.7402 0.0000 1.0000\n O O7 1.0000 0.4471 0.1131 0.5905 1.0000\n O O8 1.0000 0.4471 0.1131 0.9095 1.0000\n O O9 1.0000 0.5988 0.5483 0.7500 1.0000\n O O10 1.0000 0.2598 0.7402 0.5000 1.0000\n O O11 1.0000 0.5999 0.9729 0.1028 1.0000\n O O12 1.0000 0.0428 0.2011 0.2500 1.0000\n O O13 1.0000 0.7989 0.9572 0.7500 1.0000\n O O14 1.0000 0.4517 0.4012 0.2500 1.0000\n O O15 1.0000 0.8869 0.5529 0.4095 1.0000\n O O16 1.0000 0.0271 0.4001 0.8972 1.0000\n O O17 1.0000 0.5999 0.9729 0.3972 1.0000\n O O18 1.0000 0.9464 0.7290 0.6289 1.0000\n Cs Cs1 1.0000 0.6317 0.2420 0.6496 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 11 and 3 that are 3.8100 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_LiLa4AuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4AuO8\n_chemical_formula_sum 'Li1 La4 Au1 O8'\n_cell_volume 209.8158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.6503 0.3497 0.5000 1\n La La2 1 0.1496 0.8504 0.0000 1\n La La3 1 0.8504 0.1496 0.0000 1\n La La4 1 0.3497 0.6503 0.5000 1\n Au Au5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.2492 1\n O O7 1 0.5000 0.0000 0.7508 1\n O O8 1 0.0000 0.5000 0.7508 1\n O O9 1 0.2491 0.2491 0.7490 1\n O O10 1 0.5000 0.0000 0.2492 1\n O O11 1 0.2491 0.2491 0.2510 1\n O O12 1 0.7509 0.7509 0.2510 1\n O O13 1 0.7509 0.7509 0.7490 1\n", + "output": "data_image0\n_chemical_formula_structural LiLa4AuO8Pd\n_chemical_formula_sum \"Li1 La4 Au1 O8 Pd1\"\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.6503 0.3497 0.5000 1.0000\n La La2 1.0000 0.1496 0.8504 0.0000 1.0000\n La La3 1.0000 0.8504 0.1496 0.0000 1.0000\n La La4 1.0000 0.3497 0.6503 0.5000 1.0000\n Au Au1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.5000 0.2492 1.0000\n O O2 1.0000 0.5000 0.0000 0.7508 1.0000\n O O3 1.0000 0.0000 0.5000 0.7508 1.0000\n O O4 1.0000 0.2491 0.2491 0.7490 1.0000\n O O5 1.0000 0.5000 0.0000 0.2492 1.0000\n O O6 1.0000 0.2491 0.2491 0.2510 1.0000\n O O7 1.0000 0.7509 0.7509 0.2510 1.0000\n O O8 1.0000 0.7509 0.7509 0.7490 1.0000\n Pd Pd1 1.0000 0.7223 0.1708 0.0534 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 23 and 1 that are 3.9100 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_GdFe3(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdFe3(BO3)4\n_chemical_formula_sum 'Gd3 Fe9 B12 O36'\n_cell_volume 620.2152\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.3335 0.6667 1\n Gd Gd1 1 0.6665 0.6665 0.0000 1\n Gd Gd2 1 0.3335 0.0000 0.3333 1\n Fe Fe3 1 0.4503 0.7845 0.6636 1\n Fe Fe4 1 0.6658 0.2155 0.0030 1\n Fe Fe5 1 0.7845 0.4503 0.3364 1\n Fe Fe6 1 0.1161 0.1161 0.0000 1\n Fe Fe7 1 0.8839 0.0000 0.3333 1\n Fe Fe8 1 0.3342 0.5497 0.3303 1\n Fe Fe9 1 0.5497 0.3342 0.6697 1\n Fe Fe10 1 0.2155 0.6658 0.9970 1\n Fe Fe11 1 0.0000 0.8839 0.6667 1\n B B12 1 0.6672 0.6672 0.5000 1\n B B13 1 0.0000 0.3328 0.1667 1\n B B14 1 0.2195 0.2195 0.5000 1\n B B15 1 0.4478 0.3306 0.1704 1\n B B16 1 0.6694 0.1172 0.5038 1\n B B17 1 0.0000 0.7805 0.1667 1\n B B18 1 0.5522 0.8828 0.1629 1\n B B19 1 0.7805 0.0000 0.8333 1\n B B20 1 0.8828 0.5522 0.8371 1\n B B21 1 0.1172 0.6694 0.4962 1\n B B22 1 0.3328 0.0000 0.8333 1\n B B23 1 0.3306 0.4478 0.8296 1\n O O24 1 0.4760 0.1438 0.8358 1\n O O25 1 0.5887 0.3258 0.1771 1\n O O26 1 0.6922 0.8784 0.1816 1\n O O27 1 0.1438 0.4760 0.1642 1\n O O28 1 0.5240 0.6677 0.4975 1\n O O29 1 0.8562 0.3323 0.1691 1\n O O30 1 0.2126 0.3587 0.4836 1\n O O31 1 0.9239 0.0000 0.8333 1\n O O32 1 0.6742 0.2630 0.5105 1\n O O33 1 0.4777 0.4574 0.8168 1\n O O34 1 0.0000 0.1893 0.1667 1\n O O35 1 0.3323 0.8562 0.8309 1\n O O36 1 0.6677 0.5240 0.5025 1\n O O37 1 0.1862 0.3078 0.8483 1\n O O38 1 0.1893 0.0000 0.8333 1\n O O39 1 0.8784 0.6922 0.8184 1\n O O40 1 0.8138 0.1216 0.4850 1\n O O41 1 0.5223 0.9797 0.5165 1\n O O42 1 0.9797 0.5223 0.4835 1\n O O43 1 0.0761 0.0761 0.5000 1\n O O44 1 0.0203 0.5426 0.8499 1\n O O45 1 0.3258 0.5887 0.8229 1\n O O46 1 0.7370 0.4113 0.8438 1\n O O47 1 0.8539 0.6413 0.1830 1\n O O48 1 0.1461 0.7874 0.1503 1\n O O49 1 0.1216 0.8138 0.5150 1\n O O50 1 0.5426 0.0203 0.1501 1\n O O51 1 0.8107 0.8107 0.5000 1\n O O52 1 0.0000 0.9239 0.1667 1\n O O53 1 0.4574 0.4777 0.1832 1\n O O54 1 0.2630 0.6742 0.4895 1\n O O55 1 0.6413 0.8539 0.8170 1\n O O56 1 0.7874 0.1461 0.8497 1\n O O57 1 0.4113 0.7370 0.1562 1\n O O58 1 0.3587 0.2126 0.5164 1\n O O59 1 0.3078 0.1862 0.1517 1\n", + "output": "data_image0\n_chemical_formula_structural Gd3Fe9B12O36Sc\n_chemical_formula_sum \"Gd3 Fe9 B12 O36 Sc1\"\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.3335 0.6667 1.0000\n Gd Gd2 1.0000 0.6665 0.6665 0.0000 1.0000\n Gd Gd3 1.0000 0.3335 0.0000 0.3333 1.0000\n Fe Fe1 1.0000 0.4503 0.7845 0.6636 1.0000\n Fe Fe2 1.0000 0.6658 0.2155 0.0030 1.0000\n Fe Fe3 1.0000 0.7845 0.4503 0.3364 1.0000\n Fe Fe4 1.0000 0.1161 0.1161 0.0000 1.0000\n Fe Fe5 1.0000 0.8839 0.0000 0.3333 1.0000\n Fe Fe6 1.0000 0.3342 0.5497 0.3303 1.0000\n Fe Fe7 1.0000 0.5497 0.3342 0.6697 1.0000\n Fe Fe8 1.0000 0.2155 0.6658 0.9970 1.0000\n Fe Fe9 1.0000 0.0000 0.8839 0.6667 1.0000\n B B1 1.0000 0.6672 0.6672 0.5000 1.0000\n B B2 1.0000 0.0000 0.3328 0.1667 1.0000\n B B3 1.0000 0.2195 0.2195 0.5000 1.0000\n B B4 1.0000 0.4478 0.3306 0.1704 1.0000\n B B5 1.0000 0.6694 0.1172 0.5038 1.0000\n B B6 1.0000 0.0000 0.7805 0.1667 1.0000\n B B7 1.0000 0.5522 0.8828 0.1629 1.0000\n B B8 1.0000 0.7805 0.0000 0.8333 1.0000\n B B9 1.0000 0.8828 0.5522 0.8371 1.0000\n B B10 1.0000 0.1172 0.6694 0.4962 1.0000\n B B11 1.0000 0.3328 0.0000 0.8333 1.0000\n B B12 1.0000 0.3306 0.4478 0.8296 1.0000\n O O1 1.0000 0.4760 0.1438 0.8358 1.0000\n O O2 1.0000 0.5887 0.3258 0.1771 1.0000\n O O3 1.0000 0.6922 0.8784 0.1816 1.0000\n O O4 1.0000 0.1438 0.4760 0.1642 1.0000\n O O5 1.0000 0.5240 0.6677 0.4975 1.0000\n O O6 1.0000 0.8562 0.3323 0.1691 1.0000\n O O7 1.0000 0.2126 0.3587 0.4836 1.0000\n O O8 1.0000 0.9239 0.0000 0.8333 1.0000\n O O9 1.0000 0.6742 0.2630 0.5105 1.0000\n O O10 1.0000 0.4777 0.4574 0.8168 1.0000\n O O11 1.0000 0.0000 0.1893 0.1667 1.0000\n O O12 1.0000 0.3323 0.8562 0.8309 1.0000\n O O13 1.0000 0.6677 0.5240 0.5025 1.0000\n O O14 1.0000 0.1862 0.3078 0.8483 1.0000\n O O15 1.0000 0.1893 0.0000 0.8333 1.0000\n O O16 1.0000 0.8784 0.6922 0.8184 1.0000\n O O17 1.0000 0.8138 0.1216 0.4850 1.0000\n O O18 1.0000 0.5223 0.9797 0.5165 1.0000\n O O19 1.0000 0.9797 0.5223 0.4835 1.0000\n O O20 1.0000 0.0761 0.0761 0.5000 1.0000\n O O21 1.0000 0.0203 0.5426 0.8499 1.0000\n O O22 1.0000 0.3258 0.5887 0.8229 1.0000\n O O23 1.0000 0.7370 0.4113 0.8438 1.0000\n O O24 1.0000 0.8539 0.6413 0.1830 1.0000\n O O25 1.0000 0.1461 0.7874 0.1503 1.0000\n O O26 1.0000 0.1216 0.8138 0.5150 1.0000\n O O27 1.0000 0.5426 0.0203 0.1501 1.0000\n O O28 1.0000 0.8107 0.8107 0.5000 1.0000\n O O29 1.0000 0.0000 0.9239 0.1667 1.0000\n O O30 1.0000 0.4574 0.4777 0.1832 1.0000\n O O31 1.0000 0.2630 0.6742 0.4895 1.0000\n O O32 1.0000 0.6413 0.8539 0.8170 1.0000\n O O33 1.0000 0.7874 0.1461 0.8497 1.0000\n O O34 1.0000 0.4113 0.7370 0.1562 1.0000\n O O35 1.0000 0.3587 0.2126 0.5164 1.0000\n O O36 1.0000 0.3078 0.1862 0.1517 1.0000\n Sc Sc1 1.0000 0.5189 0.5704 0.3646 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 9 and 43 that are 5.9400 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si16 O32'\n_cell_volume 669.7213\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2719 0.6051 0.7397 1\n Si Si1 1 0.1051 0.2281 0.2603 1\n Si Si2 1 0.2719 0.3949 0.2603 1\n Si Si3 1 0.8949 0.7719 0.2603 1\n Si Si4 1 0.2281 0.8949 0.2603 1\n Si Si5 1 0.2281 0.1051 0.7397 1\n Si Si6 1 0.3949 0.7281 0.2603 1\n Si Si7 1 0.6051 0.7281 0.7397 1\n Si Si8 1 0.7281 0.3949 0.7397 1\n Si Si9 1 0.8949 0.2281 0.7397 1\n Si Si10 1 0.7719 0.8949 0.7397 1\n Si Si11 1 0.6051 0.2719 0.2603 1\n Si Si12 1 0.7281 0.6051 0.2603 1\n Si Si13 1 0.7719 0.1051 0.2603 1\n Si Si14 1 0.1051 0.7719 0.7397 1\n Si Si15 1 0.3949 0.2719 0.7397 1\n O O16 1 0.8467 0.6533 0.1328 1\n O O17 1 0.6260 0.6260 0.0000 1\n O O18 1 0.3124 0.3124 0.5000 1\n O O19 1 0.8124 0.8124 0.5000 1\n O O20 1 0.5000 0.7476 0.5000 1\n O O21 1 0.0000 0.7524 0.5000 1\n O O22 1 0.3740 0.3740 0.0000 1\n O O23 1 0.2524 0.5000 0.5000 1\n O O24 1 0.6876 0.6876 0.5000 1\n O O25 1 0.7524 0.0000 0.5000 1\n O O26 1 0.8740 0.1260 0.0000 1\n O O27 1 0.1876 0.8124 0.5000 1\n O O28 1 0.6876 0.3124 0.5000 1\n O O29 1 0.5000 0.2524 0.5000 1\n O O30 1 0.7476 0.5000 0.5000 1\n O O31 1 0.1260 0.1260 0.0000 1\n O O32 1 0.3124 0.6876 0.5000 1\n O O33 1 0.3467 0.8467 0.1328 1\n O O34 1 0.6533 0.1533 0.1328 1\n O O35 1 0.2476 0.0000 0.5000 1\n O O36 1 0.8740 0.8740 0.0000 1\n O O37 1 0.0000 0.2476 0.5000 1\n O O38 1 0.6260 0.3740 0.0000 1\n O O39 1 0.6533 0.8467 0.8672 1\n O O40 1 0.8124 0.1876 0.5000 1\n O O41 1 0.1533 0.3467 0.1328 1\n O O42 1 0.8467 0.3467 0.8672 1\n O O43 1 0.1533 0.6533 0.8672 1\n O O44 1 0.1260 0.8740 0.0000 1\n O O45 1 0.1876 0.1876 0.5000 1\n O O46 1 0.3740 0.6260 0.0000 1\n O O47 1 0.3467 0.1533 0.8672 1\n", + "output": "data_image0\n_chemical_formula_structural Si16O32C\n_chemical_formula_sum \"Si16 O32 C1\"\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2719 0.6051 0.7397 1.0000\n Si Si2 1.0000 0.1051 0.2281 0.2603 1.0000\n Si Si3 1.0000 0.2719 0.3949 0.2603 1.0000\n Si Si4 1.0000 0.8949 0.7719 0.2603 1.0000\n Si Si5 1.0000 0.2281 0.8949 0.2603 1.0000\n Si Si6 1.0000 0.2281 0.1051 0.7397 1.0000\n Si Si7 1.0000 0.3949 0.7281 0.2603 1.0000\n Si Si8 1.0000 0.6051 0.7281 0.7397 1.0000\n Si Si9 1.0000 0.7281 0.3949 0.7397 1.0000\n Si Si10 1.0000 0.8949 0.2281 0.7397 1.0000\n Si Si11 1.0000 0.7719 0.8949 0.7397 1.0000\n Si Si12 1.0000 0.6051 0.2719 0.2603 1.0000\n Si Si13 1.0000 0.7281 0.6051 0.2603 1.0000\n Si Si14 1.0000 0.7719 0.1051 0.2603 1.0000\n Si Si15 1.0000 0.1051 0.7719 0.7397 1.0000\n Si Si16 1.0000 0.3949 0.2719 0.7397 1.0000\n O O1 1.0000 0.8467 0.6533 0.1328 1.0000\n O O2 1.0000 0.6260 0.6260 0.0000 1.0000\n O O3 1.0000 0.3124 0.3124 0.5000 1.0000\n O O4 1.0000 0.8124 0.8124 0.5000 1.0000\n O O5 1.0000 0.5000 0.7476 0.5000 1.0000\n O O6 1.0000 0.0000 0.7524 0.5000 1.0000\n O O7 1.0000 0.3740 0.3740 0.0000 1.0000\n O O8 1.0000 0.2524 0.5000 0.5000 1.0000\n O O9 1.0000 0.6876 0.6876 0.5000 1.0000\n O O10 1.0000 0.7524 0.0000 0.5000 1.0000\n O O11 1.0000 0.8740 0.1260 0.0000 1.0000\n O O12 1.0000 0.1876 0.8124 0.5000 1.0000\n O O13 1.0000 0.6876 0.3124 0.5000 1.0000\n O O14 1.0000 0.5000 0.2524 0.5000 1.0000\n O O15 1.0000 0.7476 0.5000 0.5000 1.0000\n O O16 1.0000 0.1260 0.1260 0.0000 1.0000\n O O17 1.0000 0.3124 0.6876 0.5000 1.0000\n O O18 1.0000 0.3467 0.8467 0.1328 1.0000\n O O19 1.0000 0.6533 0.1533 0.1328 1.0000\n O O20 1.0000 0.2476 0.0000 0.5000 1.0000\n O O21 1.0000 0.8740 0.8740 0.0000 1.0000\n O O22 1.0000 0.0000 0.2476 0.5000 1.0000\n O O23 1.0000 0.6260 0.3740 0.0000 1.0000\n O O24 1.0000 0.6533 0.8467 0.8672 1.0000\n O O25 1.0000 0.8124 0.1876 0.5000 1.0000\n O O26 1.0000 0.1533 0.3467 0.1328 1.0000\n O O27 1.0000 0.8467 0.3467 0.8672 1.0000\n O O28 1.0000 0.1533 0.6533 0.8672 1.0000\n O O29 1.0000 0.1260 0.8740 0.0000 1.0000\n O O30 1.0000 0.1876 0.1876 0.5000 1.0000\n O O31 1.0000 0.3740 0.6260 0.0000 1.0000\n O O32 1.0000 0.3467 0.1533 0.8672 1.0000\n C C1 1.0000 0.4789 0.4666 0.8112 1.0000\n" + }, + { + "action_prompt": "Insert Be between atoms at indices 16 and 17 that are 1.3100 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Cs2Sn(AuS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Sn(AuS2)2\n_chemical_formula_sum 'Cs4 Sn2 Au4 S8'\n_cell_volume 598.1570\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1801 0.1801 0.8199 1\n Cs Cs1 1 0.0699 0.0699 0.4301 1\n Cs Cs2 1 0.8199 0.8199 0.1801 1\n Cs Cs3 1 0.4301 0.4301 0.0699 1\n Sn Sn4 1 0.2500 0.2500 0.2500 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n Au Au6 1 0.4387 0.4387 0.5613 1\n Au Au7 1 0.6887 0.6887 0.8113 1\n Au Au8 1 0.8113 0.8113 0.6887 1\n Au Au9 1 0.5613 0.5613 0.4387 1\n S S10 1 0.0535 0.8312 0.7513 1\n S S11 1 0.8860 0.4987 0.4188 1\n S S12 1 0.7513 0.3640 0.0535 1\n S S13 1 0.4987 0.8860 0.1965 1\n S S14 1 0.4188 0.1965 0.8860 1\n S S15 1 0.1965 0.4188 0.4987 1\n S S16 1 0.3640 0.7513 0.8312 1\n S S17 1 0.8312 0.0535 0.3640 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4Sn2Au4S8Be\n_chemical_formula_sum \"Cs4 Sn2 Au4 S8 Be1\"\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1801 0.1801 0.8199 1.0000\n Cs Cs2 1.0000 0.0699 0.0699 0.4301 1.0000\n Cs Cs3 1.0000 0.8199 0.8199 0.1801 1.0000\n Cs Cs4 1.0000 0.4301 0.4301 0.0699 1.0000\n Sn Sn1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.4387 0.4387 0.5613 1.0000\n Au Au2 1.0000 0.6887 0.6887 0.8113 1.0000\n Au Au3 1.0000 0.8113 0.8113 0.6887 1.0000\n Au Au4 1.0000 0.5613 0.5613 0.4387 1.0000\n S S1 1.0000 0.0535 0.8312 0.7513 1.0000\n S S2 1.0000 0.8860 0.4987 0.4188 1.0000\n S S3 1.0000 0.7513 0.3640 0.0535 1.0000\n S S4 1.0000 0.4987 0.8860 0.1965 1.0000\n S S5 1.0000 0.4188 0.1965 0.8860 1.0000\n S S6 1.0000 0.1965 0.4188 0.4987 1.0000\n S S7 1.0000 0.3640 0.7513 0.8312 1.0000\n S S8 1.0000 0.8312 0.0535 0.3640 1.0000\n Be Be1 1.0000 0.4940 0.5571 0.7012 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 14 and 17 that are 2.7000 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Ce2WC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2WC2\n_chemical_formula_sum 'Ce8 W4 C8'\n_cell_volume 335.4865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1860 0.1860 0.3434 1\n Ce Ce1 1 0.3140 0.6860 0.8434 1\n Ce Ce2 1 0.6860 0.3140 0.8434 1\n Ce Ce3 1 0.6860 0.3140 0.1566 1\n Ce Ce4 1 0.3140 0.6860 0.1566 1\n Ce Ce5 1 0.1860 0.1860 0.6566 1\n Ce Ce6 1 0.8140 0.8140 0.3434 1\n Ce Ce7 1 0.8140 0.8140 0.6566 1\n W W8 1 0.3205 0.6795 0.5000 1\n W W9 1 0.8205 0.8205 0.0000 1\n W W10 1 0.1795 0.1795 0.0000 1\n W W11 1 0.6795 0.3205 0.5000 1\n C C12 1 -0.0000 -0.0000 0.1437 1\n C C13 1 0.5000 0.5000 0.6437 1\n C C14 1 0.5000 -0.0000 0.5000 1\n C C15 1 0.5000 0.5000 0.3563 1\n C C16 1 -0.0000 -0.0000 0.8563 1\n C C17 1 0.5000 -0.0000 0.0000 1\n C C18 1 -0.0000 0.5000 0.0000 1\n C C19 1 -0.0000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ce8W4C8I\n_chemical_formula_sum \"Ce8 W4 C8 I1\"\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1860 0.1860 0.3434 1.0000\n Ce Ce2 1.0000 0.3140 0.6860 0.8434 1.0000\n Ce Ce3 1.0000 0.6860 0.3140 0.8434 1.0000\n Ce Ce4 1.0000 0.6860 0.3140 0.1566 1.0000\n Ce Ce5 1.0000 0.3140 0.6860 0.1566 1.0000\n Ce Ce6 1.0000 0.1860 0.1860 0.6566 1.0000\n Ce Ce7 1.0000 0.8140 0.8140 0.3434 1.0000\n Ce Ce8 1.0000 0.8140 0.8140 0.6566 1.0000\n W W1 1.0000 0.3205 0.6795 0.5000 1.0000\n W W2 1.0000 0.8205 0.8205 0.0000 1.0000\n W W3 1.0000 0.1795 0.1795 0.0000 1.0000\n W W4 1.0000 0.6795 0.3205 0.5000 1.0000\n C C1 1.0000 0.0000 0.0000 0.1437 1.0000\n C C2 1.0000 0.5000 0.5000 0.6437 1.0000\n C C3 1.0000 0.5000 0.0000 0.5000 1.0000\n C C4 1.0000 0.5000 0.5000 0.3563 1.0000\n C C5 1.0000 0.0000 0.0000 0.8563 1.0000\n C C6 1.0000 0.5000 0.0000 0.0000 1.0000\n C C7 1.0000 0.0000 0.5000 0.0000 1.0000\n C C8 1.0000 0.0000 0.5000 0.5000 1.0000\n I I1 1.0000 0.5000 0.0000 0.2416 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 17 and 15 that are 2.8000 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 365.2312\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2500 0.2205 0.3258 1\n Ga Ga1 1 0.5001 0.3951 0.6049 1\n Ga Ga2 1 0.7500 0.7795 0.6742 1\n Ga Ga3 1 0.7500 0.6366 0.9117 1\n Ga Ga4 1 0.2500 0.9154 0.3367 1\n Ga Ga5 1 0.7500 0.0846 0.6633 1\n Ga Ga6 1 0.2500 0.6633 0.0846 1\n Ga Ga7 1 0.2500 0.0114 0.9886 1\n Ga Ga8 1 0.2500 0.3634 0.0883 1\n Ga Ga9 1 0.7500 0.0883 0.3634 1\n Ga Ga10 1 -0.0001 0.3951 0.6049 1\n Ga Ga11 1 0.7500 0.7842 0.2158 1\n Ga Ga12 1 0.7500 0.3258 0.2205 1\n Ga Ga13 1 0.2500 0.2158 0.7842 1\n Ga Ga14 1 0.0001 0.6049 0.3951 1\n Ga Ga15 1 0.7500 0.3367 0.9154 1\n Ga Ga16 1 0.7500 0.9886 0.0114 1\n Ga Ga17 1 0.2500 0.6742 0.7795 1\n Ga Ga18 1 0.4999 0.6049 0.3951 1\n Ga Ga19 1 0.2500 0.9117 0.6366 1\n", + "output": "data_image0\n_chemical_formula_structural Ga20Dy\n_chemical_formula_sum \"Ga20 Dy1\"\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.2500 0.2205 0.3258 1.0000\n Ga Ga2 1.0000 0.5001 0.3951 0.6049 1.0000\n Ga Ga3 1.0000 0.7500 0.7795 0.6742 1.0000\n Ga Ga4 1.0000 0.7500 0.6366 0.9117 1.0000\n Ga Ga5 1.0000 0.2500 0.9154 0.3367 1.0000\n Ga Ga6 1.0000 0.7500 0.0846 0.6633 1.0000\n Ga Ga7 1.0000 0.2500 0.6633 0.0846 1.0000\n Ga Ga8 1.0000 0.2500 0.0114 0.9886 1.0000\n Ga Ga9 1.0000 0.2500 0.3634 0.0883 1.0000\n Ga Ga10 1.0000 0.7500 0.0883 0.3634 1.0000\n Ga Ga11 1.0000 0.9999 0.3951 0.6049 1.0000\n Ga Ga12 1.0000 0.7500 0.7842 0.2158 1.0000\n Ga Ga13 1.0000 0.7500 0.3258 0.2205 1.0000\n Ga Ga14 1.0000 0.2500 0.2158 0.7842 1.0000\n Ga Ga15 1.0000 0.0001 0.6049 0.3951 1.0000\n Ga Ga16 1.0000 0.7500 0.3367 0.9154 1.0000\n Ga Ga17 1.0000 0.7500 0.9886 0.0114 1.0000\n Ga Ga18 1.0000 0.2500 0.6742 0.7795 1.0000\n Ga Ga19 1.0000 0.4999 0.6049 0.3951 1.0000\n Ga Ga20 1.0000 0.2500 0.9117 0.6366 1.0000\n Dy Dy1 1.0000 0.5814 0.4505 0.8696 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 3 and 2 that are 4.6200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 197.5138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1477 0.4351 0.8072 1\n Mg Mg2 1 0.8523 0.5649 0.1928 1\n Mg Mg3 1 0.0855 0.8728 0.6566 1\n Mg Mg4 1 0.9145 0.1272 0.3434 1\n Si Si5 1 0.4533 0.8298 0.3836 1\n Si Si6 1 0.5467 0.1702 0.6164 1\n Si Si7 1 0.3088 0.2379 0.1082 1\n Si Si8 1 0.2864 0.8662 0.0807 1\n Si Si9 1 0.6912 0.7621 0.8918 1\n Si Si10 1 0.7136 0.1338 0.9193 1\n", + "output": "data_image0\n_chemical_formula_structural Mg5Si6Np\n_chemical_formula_sum \"Mg5 Si6 Np1\"\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.1477 0.4351 0.8072 1.0000\n Mg Mg3 1.0000 0.8523 0.5649 0.1928 1.0000\n Mg Mg4 1.0000 0.0855 0.8728 0.6566 1.0000\n Mg Mg5 1.0000 0.9145 0.1272 0.3434 1.0000\n Si Si1 1.0000 0.4533 0.8298 0.3836 1.0000\n Si Si2 1.0000 0.5467 0.1702 0.6164 1.0000\n Si Si3 1.0000 0.3088 0.2379 0.1082 1.0000\n Si Si4 1.0000 0.2864 0.8662 0.0807 1.0000\n Si Si5 1.0000 0.6912 0.7621 0.8918 1.0000\n Si Si6 1.0000 0.7136 0.1338 0.9193 1.0000\n Np Np1 1.0000 0.7487 0.6065 0.2554 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 6 and 22 that are 13.7800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_SrAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg\n_chemical_formula_sum 'Sr20 Ag20'\n_cell_volume 1267.0735\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.8653 0.6361 1\n Sr Sr1 1 0.7500 0.6254 0.3362 1\n Sr Sr2 1 0.7500 0.6284 0.9361 1\n Sr Sr3 1 0.7500 0.8746 0.8362 1\n Sr Sr4 1 0.2500 0.1347 0.3639 1\n Sr Sr5 1 0.2500 0.8882 0.2641 1\n Sr Sr6 1 0.2500 0.1291 0.9641 1\n Sr Sr7 1 0.2500 0.3653 0.8639 1\n Sr Sr8 1 0.7500 0.3882 0.2359 1\n Sr Sr9 1 0.2500 0.1284 0.5639 1\n Sr Sr10 1 0.7500 0.8716 0.4361 1\n Sr Sr11 1 0.2500 0.1254 0.1638 1\n Sr Sr12 1 0.7500 0.6347 0.1361 1\n Sr Sr13 1 0.2500 0.3716 0.0639 1\n Sr Sr14 1 0.7500 0.6291 0.5359 1\n Sr Sr15 1 0.7500 0.1118 0.7359 1\n Sr Sr16 1 0.2500 0.3746 0.6638 1\n Sr Sr17 1 0.2500 0.3709 0.4641 1\n Sr Sr18 1 0.7500 0.8709 0.0359 1\n Sr Sr19 1 0.2500 0.6118 0.7641 1\n Ag Ag20 1 0.7500 0.3775 0.6069 1\n Ag Ag21 1 0.2500 0.8803 0.4931 1\n Ag Ag22 1 0.7500 0.1375 0.3067 1\n Ag Ag23 1 0.7500 0.1197 0.5069 1\n Ag Ag24 1 0.7500 0.6213 0.7070 1\n Ag Ag25 1 0.2500 0.6186 0.5931 1\n Ag Ag26 1 0.7500 0.3625 0.8067 1\n Ag Ag27 1 0.2500 0.6197 0.9931 1\n Ag Ag28 1 0.2500 0.3787 0.2930 1\n Ag Ag29 1 0.7500 0.3814 0.4069 1\n Ag Ag30 1 0.2500 0.8775 0.8931 1\n Ag Ag31 1 0.7500 0.8787 0.2070 1\n Ag Ag32 1 0.2500 0.1213 0.7930 1\n Ag Ag33 1 0.7500 0.1186 0.9069 1\n Ag Ag34 1 0.7500 0.3803 0.0069 1\n Ag Ag35 1 0.7500 0.1225 0.1069 1\n Ag Ag36 1 0.2500 0.8625 0.6933 1\n Ag Ag37 1 0.2500 0.8814 0.0931 1\n Ag Ag38 1 0.2500 0.6225 0.3931 1\n Ag Ag39 1 0.2500 0.6375 0.1933 1\n", + "output": "data_image0\n_chemical_formula_structural Sr20Ag20Au\n_chemical_formula_sum \"Sr20 Ag20 Au1\"\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.8653 0.6361 1.0000\n Sr Sr2 1.0000 0.7500 0.6254 0.3362 1.0000\n Sr Sr3 1.0000 0.7500 0.6284 0.9361 1.0000\n Sr Sr4 1.0000 0.7500 0.8746 0.8362 1.0000\n Sr Sr5 1.0000 0.2500 0.1347 0.3639 1.0000\n Sr Sr6 1.0000 0.2500 0.8882 0.2641 1.0000\n Sr Sr7 1.0000 0.2500 0.1291 0.9641 1.0000\n Sr Sr8 1.0000 0.2500 0.3653 0.8639 1.0000\n Sr Sr9 1.0000 0.7500 0.3882 0.2359 1.0000\n Sr Sr10 1.0000 0.2500 0.1284 0.5639 1.0000\n Sr Sr11 1.0000 0.7500 0.8716 0.4361 1.0000\n Sr Sr12 1.0000 0.2500 0.1254 0.1638 1.0000\n Sr Sr13 1.0000 0.7500 0.6347 0.1361 1.0000\n Sr Sr14 1.0000 0.2500 0.3716 0.0639 1.0000\n Sr Sr15 1.0000 0.7500 0.6291 0.5359 1.0000\n Sr Sr16 1.0000 0.7500 0.1118 0.7359 1.0000\n Sr Sr17 1.0000 0.2500 0.3746 0.6638 1.0000\n Sr Sr18 1.0000 0.2500 0.3709 0.4641 1.0000\n Sr Sr19 1.0000 0.7500 0.8709 0.0359 1.0000\n Sr Sr20 1.0000 0.2500 0.6118 0.7641 1.0000\n Ag Ag1 1.0000 0.7500 0.3775 0.6069 1.0000\n Ag Ag2 1.0000 0.2500 0.8803 0.4931 1.0000\n Ag Ag3 1.0000 0.7500 0.1375 0.3067 1.0000\n Ag Ag4 1.0000 0.7500 0.1197 0.5069 1.0000\n Ag Ag5 1.0000 0.7500 0.6213 0.7070 1.0000\n Ag Ag6 1.0000 0.2500 0.6186 0.5931 1.0000\n Ag Ag7 1.0000 0.7500 0.3625 0.8067 1.0000\n Ag Ag8 1.0000 0.2500 0.6197 0.9931 1.0000\n Ag Ag9 1.0000 0.2500 0.3787 0.2930 1.0000\n Ag Ag10 1.0000 0.7500 0.3814 0.4069 1.0000\n Ag Ag11 1.0000 0.2500 0.8775 0.8931 1.0000\n Ag Ag12 1.0000 0.7500 0.8787 0.2070 1.0000\n Ag Ag13 1.0000 0.2500 0.1213 0.7930 1.0000\n Ag Ag14 1.0000 0.7500 0.1186 0.9069 1.0000\n Ag Ag15 1.0000 0.7500 0.3803 0.0069 1.0000\n Ag Ag16 1.0000 0.7500 0.1225 0.1069 1.0000\n Ag Ag17 1.0000 0.2500 0.8625 0.6933 1.0000\n Ag Ag18 1.0000 0.2500 0.8814 0.0931 1.0000\n Ag Ag19 1.0000 0.2500 0.6225 0.3931 1.0000\n Ag Ag20 1.0000 0.2500 0.6375 0.1933 1.0000\n Au Au1 1.0000 0.4985 0.1333 0.6375 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 29 and 52 that are 0.7100 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg6MoAs4Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6MoAs4Cl7\n_chemical_formula_sum 'Hg24 Mo4 As16 Cl28'\n_cell_volume 1933.4822\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4544 0.1874 0.3010 1\n Hg Hg1 1 0.1990 0.9544 0.1874 1\n Hg Hg2 1 0.8126 0.8010 0.0456 1\n Hg Hg3 1 0.8010 0.4544 0.3126 1\n Hg Hg4 1 0.3126 0.6990 0.9544 1\n Hg Hg5 1 0.9544 0.1874 0.1990 1\n Hg Hg6 1 0.1874 0.3010 0.4544 1\n Hg Hg7 1 0.5456 0.8126 0.6990 1\n Hg Hg8 1 0.5456 0.6874 0.1990 1\n Hg Hg9 1 0.6874 0.3010 0.0456 1\n Hg Hg10 1 0.3126 0.8010 0.4544 1\n Hg Hg11 1 0.0456 0.8126 0.8010 1\n Hg Hg12 1 0.1990 0.5456 0.6874 1\n Hg Hg13 1 0.9544 0.3126 0.6990 1\n Hg Hg14 1 0.1874 0.1990 0.9544 1\n Hg Hg15 1 0.3010 0.0456 0.6874 1\n Hg Hg16 1 0.3010 0.4544 0.1874 1\n Hg Hg17 1 0.6990 0.9544 0.3126 1\n Hg Hg18 1 0.4544 0.3126 0.8010 1\n Hg Hg19 1 0.6874 0.1990 0.5456 1\n Hg Hg20 1 0.8126 0.6990 0.5456 1\n Hg Hg21 1 0.0456 0.6874 0.3010 1\n Hg Hg22 1 0.6990 0.5456 0.8126 1\n Hg Hg23 1 0.8010 0.0456 0.8126 1\n Mo Mo24 1 0.5000 0.5000 0.5000 1\n Mo Mo25 1 0.0000 0.5000 0.0000 1\n Mo Mo26 1 0.5000 0.0000 0.0000 1\n Mo Mo27 1 0.0000 0.0000 0.5000 1\n As As28 1 0.3484 0.6516 0.1516 1\n As As29 1 0.1516 0.1516 0.1516 1\n As As30 1 0.3484 0.8484 0.6516 1\n As As31 1 0.7669 0.2669 0.2331 1\n As As32 1 0.6516 0.3484 0.8484 1\n As As33 1 0.2331 0.7669 0.2669 1\n As As34 1 0.2331 0.7331 0.7669 1\n As As35 1 0.8484 0.8484 0.8484 1\n As As36 1 0.6516 0.1516 0.3484 1\n As As37 1 0.7669 0.2331 0.7331 1\n As As38 1 0.2669 0.2331 0.7669 1\n As As39 1 0.8484 0.6516 0.3484 1\n As As40 1 0.2669 0.2669 0.2669 1\n As As41 1 0.7331 0.7331 0.7331 1\n As As42 1 0.7331 0.7669 0.2331 1\n As As43 1 0.1516 0.3484 0.6516 1\n Cl Cl44 1 0.5442 0.6874 0.4619 1\n Cl Cl45 1 0.5381 0.0442 0.8126 1\n Cl Cl46 1 0.0381 0.0442 0.6874 1\n Cl Cl47 1 0.9558 0.3126 0.9619 1\n Cl Cl48 1 0.3126 0.5381 0.4558 1\n Cl Cl49 1 0.3126 0.9619 0.9558 1\n Cl Cl50 1 0.4619 0.5442 0.6874 1\n Cl Cl51 1 0.0000 0.0000 0.0000 1\n Cl Cl52 1 0.0381 0.4558 0.1874 1\n Cl Cl53 1 0.1874 0.0381 0.4558 1\n Cl Cl54 1 0.9558 0.1874 0.4619 1\n Cl Cl55 1 0.8126 0.5381 0.0442 1\n Cl Cl56 1 0.6874 0.0381 0.0442 1\n Cl Cl57 1 0.4558 0.1874 0.0381 1\n Cl Cl58 1 0.8126 0.9619 0.5442 1\n Cl Cl59 1 0.6874 0.4619 0.5442 1\n Cl Cl60 1 0.5000 0.0000 0.5000 1\n Cl Cl61 1 0.0000 0.5000 0.5000 1\n Cl Cl62 1 0.5000 0.5000 0.0000 1\n Cl Cl63 1 0.0442 0.6874 0.0381 1\n Cl Cl64 1 0.0442 0.8126 0.5381 1\n Cl Cl65 1 0.4619 0.9558 0.1874 1\n Cl Cl66 1 0.9619 0.5442 0.8126 1\n Cl Cl67 1 0.5442 0.8126 0.9619 1\n Cl Cl68 1 0.4558 0.3126 0.5381 1\n Cl Cl69 1 0.5381 0.4558 0.3126 1\n Cl Cl70 1 0.1874 0.4619 0.9558 1\n Cl Cl71 1 0.9619 0.9558 0.3126 1\n", + "output": "data_image0\n_chemical_formula_structural Hg24Mo4As16Cl28Ba\n_chemical_formula_sum \"Hg24 Mo4 As16 Cl28 Ba1\"\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4544 0.1874 0.3010 1.0000\n Hg Hg2 1.0000 0.1990 0.9544 0.1874 1.0000\n Hg Hg3 1.0000 0.8126 0.8010 0.0456 1.0000\n Hg Hg4 1.0000 0.8010 0.4544 0.3126 1.0000\n Hg Hg5 1.0000 0.3126 0.6990 0.9544 1.0000\n Hg Hg6 1.0000 0.9544 0.1874 0.1990 1.0000\n Hg Hg7 1.0000 0.1874 0.3010 0.4544 1.0000\n Hg Hg8 1.0000 0.5456 0.8126 0.6990 1.0000\n Hg Hg9 1.0000 0.5456 0.6874 0.1990 1.0000\n Hg Hg10 1.0000 0.6874 0.3010 0.0456 1.0000\n Hg Hg11 1.0000 0.3126 0.8010 0.4544 1.0000\n Hg Hg12 1.0000 0.0456 0.8126 0.8010 1.0000\n Hg Hg13 1.0000 0.1990 0.5456 0.6874 1.0000\n Hg Hg14 1.0000 0.9544 0.3126 0.6990 1.0000\n Hg Hg15 1.0000 0.1874 0.1990 0.9544 1.0000\n Hg Hg16 1.0000 0.3010 0.0456 0.6874 1.0000\n Hg Hg17 1.0000 0.3010 0.4544 0.1874 1.0000\n Hg Hg18 1.0000 0.6990 0.9544 0.3126 1.0000\n Hg Hg19 1.0000 0.4544 0.3126 0.8010 1.0000\n Hg Hg20 1.0000 0.6874 0.1990 0.5456 1.0000\n Hg Hg21 1.0000 0.8126 0.6990 0.5456 1.0000\n Hg Hg22 1.0000 0.0456 0.6874 0.3010 1.0000\n Hg Hg23 1.0000 0.6990 0.5456 0.8126 1.0000\n Hg Hg24 1.0000 0.8010 0.0456 0.8126 1.0000\n Mo Mo1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mo Mo2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mo Mo3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mo Mo4 1.0000 0.0000 0.0000 0.5000 1.0000\n As As1 1.0000 0.3484 0.6516 0.1516 1.0000\n As As2 1.0000 0.1516 0.1516 0.1516 1.0000\n As As3 1.0000 0.3484 0.8484 0.6516 1.0000\n As As4 1.0000 0.7669 0.2669 0.2331 1.0000\n As As5 1.0000 0.6516 0.3484 0.8484 1.0000\n As As6 1.0000 0.2331 0.7669 0.2669 1.0000\n As As7 1.0000 0.2331 0.7331 0.7669 1.0000\n As As8 1.0000 0.8484 0.8484 0.8484 1.0000\n As As9 1.0000 0.6516 0.1516 0.3484 1.0000\n As As10 1.0000 0.7669 0.2331 0.7331 1.0000\n As As11 1.0000 0.2669 0.2331 0.7669 1.0000\n As As12 1.0000 0.8484 0.6516 0.3484 1.0000\n As As13 1.0000 0.2669 0.2669 0.2669 1.0000\n As As14 1.0000 0.7331 0.7331 0.7331 1.0000\n As As15 1.0000 0.7331 0.7669 0.2331 1.0000\n As As16 1.0000 0.1516 0.3484 0.6516 1.0000\n Cl Cl1 1.0000 0.5442 0.6874 0.4619 1.0000\n Cl Cl2 1.0000 0.5381 0.0442 0.8126 1.0000\n Cl Cl3 1.0000 0.0381 0.0442 0.6874 1.0000\n Cl Cl4 1.0000 0.9558 0.3126 0.9619 1.0000\n Cl Cl5 1.0000 0.3126 0.5381 0.4558 1.0000\n Cl Cl6 1.0000 0.3126 0.9619 0.9558 1.0000\n Cl Cl7 1.0000 0.4619 0.5442 0.6874 1.0000\n Cl Cl8 1.0000 0.0000 0.0000 0.0000 1.0000\n Cl Cl9 1.0000 0.0381 0.4558 0.1874 1.0000\n Cl Cl10 1.0000 0.1874 0.0381 0.4558 1.0000\n Cl Cl11 1.0000 0.9558 0.1874 0.4619 1.0000\n Cl Cl12 1.0000 0.8126 0.5381 0.0442 1.0000\n Cl Cl13 1.0000 0.6874 0.0381 0.0442 1.0000\n Cl Cl14 1.0000 0.4558 0.1874 0.0381 1.0000\n Cl Cl15 1.0000 0.8126 0.9619 0.5442 1.0000\n Cl Cl16 1.0000 0.6874 0.4619 0.5442 1.0000\n Cl Cl17 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl18 1.0000 0.0000 0.5000 0.5000 1.0000\n Cl Cl19 1.0000 0.5000 0.5000 0.0000 1.0000\n Cl Cl20 1.0000 0.0442 0.6874 0.0381 1.0000\n Cl Cl21 1.0000 0.0442 0.8126 0.5381 1.0000\n Cl Cl22 1.0000 0.4619 0.9558 0.1874 1.0000\n Cl Cl23 1.0000 0.9619 0.5442 0.8126 1.0000\n Cl Cl24 1.0000 0.5442 0.8126 0.9619 1.0000\n Cl Cl25 1.0000 0.4558 0.3126 0.5381 1.0000\n Cl Cl26 1.0000 0.5381 0.4558 0.3126 1.0000\n Cl Cl27 1.0000 0.1874 0.4619 0.9558 1.0000\n Cl Cl28 1.0000 0.9619 0.9558 0.3126 1.0000\n Ba Ba1 1.0000 0.1319 0.2044 0.1578 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 15 and 11 that are 6.4200 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_NbI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI4\n_chemical_formula_sum 'Nb4 I16'\n_cell_volume 776.7787\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6635 0.9113 0.3771 1\n Nb Nb1 1 0.3365 0.0887 0.8771 1\n Nb Nb2 1 0.0887 0.3365 0.3771 1\n Nb Nb3 1 0.9113 0.6635 0.8771 1\n I I4 1 0.2587 0.2322 0.0318 1\n I I5 1 0.2612 0.7388 0.4513 1\n I I6 1 0.7678 0.7413 0.0318 1\n I I7 1 0.5093 0.4907 0.8023 1\n I I8 1 0.7420 0.2580 0.4624 1\n I I9 1 0.7413 0.7678 0.5318 1\n I I10 1 0.9895 0.5226 0.7218 1\n I I11 1 0.9901 0.0099 0.7913 1\n I I12 1 0.2580 0.7420 0.9624 1\n I I13 1 0.4774 0.0105 0.7218 1\n I I14 1 0.0105 0.4774 0.2218 1\n I I15 1 0.5226 0.9895 0.2218 1\n I I16 1 0.4907 0.5093 0.3023 1\n I I17 1 0.0099 0.9901 0.2913 1\n I I18 1 0.2322 0.2587 0.5318 1\n I I19 1 0.7388 0.2612 0.9513 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4I16Ta\n_chemical_formula_sum \"Nb4 I16 Ta1\"\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6635 0.9113 0.3771 1.0000\n Nb Nb2 1.0000 0.3365 0.0887 0.8771 1.0000\n Nb Nb3 1.0000 0.0887 0.3365 0.3771 1.0000\n Nb Nb4 1.0000 0.9113 0.6635 0.8771 1.0000\n I I1 1.0000 0.2587 0.2322 0.0318 1.0000\n I I2 1.0000 0.2612 0.7388 0.4513 1.0000\n I I3 1.0000 0.7678 0.7413 0.0318 1.0000\n I I4 1.0000 0.5093 0.4907 0.8023 1.0000\n I I5 1.0000 0.7420 0.2580 0.4624 1.0000\n I I6 1.0000 0.7413 0.7678 0.5318 1.0000\n I I7 1.0000 0.9895 0.5226 0.7218 1.0000\n I I8 1.0000 0.9901 0.0099 0.7913 1.0000\n I I9 1.0000 0.2580 0.7420 0.9624 1.0000\n I I10 1.0000 0.4774 0.0105 0.7218 1.0000\n I I11 1.0000 0.0105 0.4774 0.2218 1.0000\n I I12 1.0000 0.5226 0.9895 0.2218 1.0000\n I I13 1.0000 0.4907 0.5093 0.3023 1.0000\n I I14 1.0000 0.0099 0.9901 0.2913 1.0000\n I I15 1.0000 0.2322 0.2587 0.5318 1.0000\n I I16 1.0000 0.7388 0.2612 0.9513 1.0000\n Ta Ta1 1.0000 0.7520 0.5088 0.5012 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 8 and 2 that are 2.3200 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_MgNi3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3B2\n_chemical_formula_sum 'Mg3 Ni9 B6'\n_cell_volume 176.6676\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 -0.0000 0.6667 1\n Mg Mg1 1 0.0000 -0.0000 -0.0000 1\n Mg Mg2 1 0.0000 -0.0000 0.3333 1\n Ni Ni3 1 0.5000 -0.0000 0.7924 1\n Ni Ni4 1 0.5000 0.5000 0.8743 1\n Ni Ni5 1 0.5000 0.5000 0.4591 1\n Ni Ni6 1 0.0000 0.5000 0.8333 1\n Ni Ni7 1 0.0000 0.5000 0.1257 1\n Ni Ni8 1 0.5000 0.5000 0.1667 1\n Ni Ni9 1 0.5000 -0.0000 0.2076 1\n Ni Ni10 1 0.0000 0.5000 0.5409 1\n Ni Ni11 1 0.5000 -0.0000 0.5000 1\n B B12 1 0.6133 0.2267 -0.0000 1\n B B13 1 0.7733 0.3867 0.3333 1\n B B14 1 0.2267 0.6133 0.3333 1\n B B15 1 0.6133 0.3867 0.6667 1\n B B16 1 0.3867 0.6133 0.6667 1\n B B17 1 0.3867 0.7733 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg3Ni9B6Bi\n_chemical_formula_sum \"Mg3 Ni9 B6 Bi1\"\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.6667 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3333 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.7924 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.8743 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.4591 1.0000\n Ni Ni4 1.0000 0.0000 0.5000 0.8333 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.1257 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.1667 1.0000\n Ni Ni7 1.0000 0.5000 0.0000 0.2076 1.0000\n Ni Ni8 1.0000 0.0000 0.5000 0.5409 1.0000\n Ni Ni9 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.6133 0.2267 0.0000 1.0000\n B B2 1.0000 0.7733 0.3867 0.3333 1.0000\n B B3 1.0000 0.2267 0.6133 0.3333 1.0000\n B B4 1.0000 0.6133 0.3867 0.6667 1.0000\n B B5 1.0000 0.3867 0.6133 0.6667 1.0000\n B B6 1.0000 0.3867 0.7733 0.0000 1.0000\n Bi Bi1 1.0000 0.0892 0.0892 0.3036 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 2 and 10 that are 1.9600 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2ZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZnSi\n_chemical_formula_sum 'Li8 Zn4 Si4'\n_cell_volume 252.6290\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6667 0.3333 0.7911 1\n Li Li1 1 0.3333 0.6667 0.2089 1\n Li Li2 1 0.6667 0.3333 0.4592 1\n Li Li3 1 0.6667 0.3333 0.2922 1\n Li Li4 1 0.3333 0.6667 0.0424 1\n Li Li5 1 0.6667 0.3333 0.9576 1\n Li Li6 1 0.3333 0.6667 0.7078 1\n Li Li7 1 0.3333 0.6667 0.5408 1\n Zn Zn8 1 0.0000 0.0000 0.8728 1\n Zn Zn9 1 0.0000 0.0000 0.3775 1\n Zn Zn10 1 0.0000 0.0000 0.6225 1\n Zn Zn11 1 0.0000 0.0000 0.1272 1\n Si Si12 1 0.3333 0.6667 0.8747 1\n Si Si13 1 0.6667 0.3333 0.6246 1\n Si Si14 1 0.3333 0.6667 0.3754 1\n Si Si15 1 0.6667 0.3333 0.1253 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Zn4Si4C\n_chemical_formula_sum \"Li8 Zn4 Si4 C1\"\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6667 0.3333 0.7911 1.0000\n Li Li2 1.0000 0.3333 0.6667 0.2089 1.0000\n Li Li3 1.0000 0.6667 0.3333 0.4592 1.0000\n Li Li4 1.0000 0.6667 0.3333 0.2922 1.0000\n Li Li5 1.0000 0.3333 0.6667 0.0424 1.0000\n Li Li6 1.0000 0.6667 0.3333 0.9576 1.0000\n Li Li7 1.0000 0.3333 0.6667 0.7078 1.0000\n Li Li8 1.0000 0.3333 0.6667 0.5408 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.8728 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.3775 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.6225 1.0000\n Zn Zn4 1.0000 0.0000 0.0000 0.1272 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.8747 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.6246 1.0000\n Si Si3 1.0000 0.3333 0.6667 0.3754 1.0000\n Si Si4 1.0000 0.6667 0.3333 0.1253 1.0000\n C C1 1.0000 0.3047 0.1523 0.5479 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 7 and 1 that are 2.1400 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BO2)2\n_chemical_formula_sum 'Ba6 B12 O24'\n_cell_volume 577.6237\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2575 0.6206 0.9752 1\n Ba Ba1 1 0.6206 0.9752 0.2575 1\n Ba Ba2 1 0.9752 0.2575 0.6206 1\n Ba Ba3 1 0.4752 0.1206 0.7575 1\n Ba Ba4 1 0.1206 0.7575 0.4752 1\n Ba Ba5 1 0.7575 0.4752 0.1206 1\n B B6 1 0.1230 0.9513 0.9062 1\n B B7 1 0.9513 0.9062 0.1230 1\n B B8 1 0.9062 0.1230 0.9513 1\n B B9 1 0.4062 0.4513 0.6230 1\n B B10 1 0.4513 0.6230 0.4062 1\n B B11 1 0.6230 0.4062 0.4513 1\n B B12 1 0.6553 0.7334 0.8792 1\n B B13 1 0.8792 0.6553 0.7334 1\n B B14 1 0.7334 0.8792 0.6553 1\n B B15 1 0.2334 0.1553 0.3792 1\n B B16 1 0.3792 0.2334 0.1553 1\n B B17 1 0.1553 0.3792 0.2334 1\n O O18 1 0.5784 0.5365 0.3719 1\n O O19 1 0.3719 0.5784 0.5365 1\n O O20 1 0.5365 0.3719 0.5784 1\n O O21 1 0.0365 0.0784 0.8719 1\n O O22 1 0.8719 0.0365 0.0784 1\n O O23 1 0.0784 0.8719 0.0365 1\n O O24 1 0.5716 0.7152 0.0002 1\n O O25 1 0.0002 0.5716 0.7152 1\n O O26 1 0.7152 0.0002 0.5716 1\n O O27 1 0.2152 0.0716 0.5002 1\n O O28 1 0.5002 0.2152 0.0716 1\n O O29 1 0.0716 0.5002 0.2152 1\n O O30 1 0.7759 0.6352 0.8500 1\n O O31 1 0.8500 0.7759 0.6352 1\n O O32 1 0.6352 0.8500 0.7759 1\n O O33 1 0.1352 0.2759 0.3500 1\n O O34 1 0.3500 0.1352 0.2759 1\n O O35 1 0.2759 0.3500 0.1352 1\n O O36 1 0.7362 0.3238 0.4033 1\n O O37 1 0.4033 0.7362 0.3238 1\n O O38 1 0.3238 0.4033 0.7362 1\n O O39 1 0.8238 0.2362 0.9033 1\n O O40 1 0.9033 0.8238 0.2362 1\n O O41 1 0.2362 0.9033 0.8238 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6B12O24Cu\n_chemical_formula_sum \"Ba6 B12 O24 Cu1\"\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2575 0.6206 0.9752 1.0000\n Ba Ba2 1.0000 0.6206 0.9752 0.2575 1.0000\n Ba Ba3 1.0000 0.9752 0.2575 0.6206 1.0000\n Ba Ba4 1.0000 0.4752 0.1206 0.7575 1.0000\n Ba Ba5 1.0000 0.1206 0.7575 0.4752 1.0000\n Ba Ba6 1.0000 0.7575 0.4752 0.1206 1.0000\n B B1 1.0000 0.1230 0.9513 0.9062 1.0000\n B B2 1.0000 0.9513 0.9062 0.1230 1.0000\n B B3 1.0000 0.9062 0.1230 0.9513 1.0000\n B B4 1.0000 0.4062 0.4513 0.6230 1.0000\n B B5 1.0000 0.4513 0.6230 0.4062 1.0000\n B B6 1.0000 0.6230 0.4062 0.4513 1.0000\n B B7 1.0000 0.6553 0.7334 0.8792 1.0000\n B B8 1.0000 0.8792 0.6553 0.7334 1.0000\n B B9 1.0000 0.7334 0.8792 0.6553 1.0000\n B B10 1.0000 0.2334 0.1553 0.3792 1.0000\n B B11 1.0000 0.3792 0.2334 0.1553 1.0000\n B B12 1.0000 0.1553 0.3792 0.2334 1.0000\n O O1 1.0000 0.5784 0.5365 0.3719 1.0000\n O O2 1.0000 0.3719 0.5784 0.5365 1.0000\n O O3 1.0000 0.5365 0.3719 0.5784 1.0000\n O O4 1.0000 0.0365 0.0784 0.8719 1.0000\n O O5 1.0000 0.8719 0.0365 0.0784 1.0000\n O O6 1.0000 0.0784 0.8719 0.0365 1.0000\n O O7 1.0000 0.5716 0.7152 0.0002 1.0000\n O O8 1.0000 0.0002 0.5716 0.7152 1.0000\n O O9 1.0000 0.7152 0.0002 0.5716 1.0000\n O O10 1.0000 0.2152 0.0716 0.5002 1.0000\n O O11 1.0000 0.5002 0.2152 0.0716 1.0000\n O O12 1.0000 0.0716 0.5002 0.2152 1.0000\n O O13 1.0000 0.7759 0.6352 0.8500 1.0000\n O O14 1.0000 0.8500 0.7759 0.6352 1.0000\n O O15 1.0000 0.6352 0.8500 0.7759 1.0000\n O O16 1.0000 0.1352 0.2759 0.3500 1.0000\n O O17 1.0000 0.3500 0.1352 0.2759 1.0000\n O O18 1.0000 0.2759 0.3500 0.1352 1.0000\n O O19 1.0000 0.7362 0.3238 0.4033 1.0000\n O O20 1.0000 0.4033 0.7362 0.3238 1.0000\n O O21 1.0000 0.3238 0.4033 0.7362 1.0000\n O O22 1.0000 0.8238 0.2362 0.9033 1.0000\n O O23 1.0000 0.9033 0.8238 0.2362 1.0000\n O O24 1.0000 0.2362 0.9033 0.8238 1.0000\n Cu Cu1 1.0000 0.7308 0.9522 0.2127 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 4 and 8 that are 3.1700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Y2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ni7\n_chemical_formula_sum 'Y4 Ni14'\n_cell_volume 254.1445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.9496 0.9496 0.9496 1\n Y Y1 1 0.1472 0.1472 0.1472 1\n Y Y2 1 0.0504 0.0504 0.0504 1\n Y Y3 1 0.8528 0.8528 0.8528 1\n Ni Ni4 1 0.7218 0.7218 0.7218 1\n Ni Ni5 1 0.3883 0.3883 0.3883 1\n Ni Ni6 1 0.3900 0.8911 0.3900 1\n Ni Ni7 1 0.6117 0.6117 0.6117 1\n Ni Ni8 1 0.0000 0.5000 0.5000 1\n Ni Ni9 1 0.6100 0.6100 0.1089 1\n Ni Ni10 1 0.5000 0.5000 0.5000 1\n Ni Ni11 1 0.3900 0.3900 0.8911 1\n Ni Ni12 1 0.2782 0.2782 0.2782 1\n Ni Ni13 1 0.6100 0.1089 0.6100 1\n Ni Ni14 1 0.8911 0.3900 0.3900 1\n Ni Ni15 1 0.5000 0.0000 0.5000 1\n Ni Ni16 1 0.5000 0.5000 0.0000 1\n Ni Ni17 1 0.1089 0.6100 0.6100 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Ni14Sc\n_chemical_formula_sum \"Y4 Ni14 Sc1\"\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.9496 0.9496 0.9496 1.0000\n Y Y2 1.0000 0.1472 0.1472 0.1472 1.0000\n Y Y3 1.0000 0.0504 0.0504 0.0504 1.0000\n Y Y4 1.0000 0.8528 0.8528 0.8528 1.0000\n Ni Ni1 1.0000 0.7218 0.7218 0.7218 1.0000\n Ni Ni2 1.0000 0.3883 0.3883 0.3883 1.0000\n Ni Ni3 1.0000 0.3900 0.8911 0.3900 1.0000\n Ni Ni4 1.0000 0.6117 0.6117 0.6117 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.5000 1.0000\n Ni Ni6 1.0000 0.6100 0.6100 0.1089 1.0000\n Ni Ni7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni8 1.0000 0.3900 0.3900 0.8911 1.0000\n Ni Ni9 1.0000 0.2782 0.2782 0.2782 1.0000\n Ni Ni10 1.0000 0.6100 0.1089 0.6100 1.0000\n Ni Ni11 1.0000 0.8911 0.3900 0.3900 1.0000\n Ni Ni12 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni13 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni14 1.0000 0.1089 0.6100 0.6100 1.0000\n Sc Sc1 1.0000 0.5597 0.6720 0.6720 1.0000\n" + }, + { + "action_prompt": "Insert Kr between atoms at indices 14 and 15 that are 2.5200 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd(CoB)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(CoB)4\n_chemical_formula_sum 'Nd2 Co8 B8'\n_cell_volume 185.9007\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.2500 0.2500 1\n Nd Nd1 1 0.7500 0.7500 0.7500 1\n Co Co2 1 0.6438 0.1345 0.6077 1\n Co Co3 1 0.1438 0.1077 0.8655 1\n Co Co4 1 0.6438 0.3655 0.8923 1\n Co Co5 1 0.3562 0.8655 0.3923 1\n Co Co6 1 0.8562 0.8923 0.1345 1\n Co Co7 1 0.3562 0.6345 0.1077 1\n Co Co8 1 0.1438 0.3923 0.6345 1\n Co Co9 1 0.8562 0.6077 0.3655 1\n B B10 1 0.8533 0.5469 0.0888 1\n B B11 1 0.8533 0.9531 0.4112 1\n B B12 1 0.3533 0.9112 0.0469 1\n B B13 1 0.1467 0.0468 0.5888 1\n B B14 1 0.1467 0.4532 0.9112 1\n B B15 1 0.6467 0.4112 0.5468 1\n B B16 1 0.6467 0.0888 0.9532 1\n B B17 1 0.3533 0.5888 0.4531 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Co8B8Kr\n_chemical_formula_sum \"Nd2 Co8 B8 Kr1\"\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nd Nd2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.6438 0.1345 0.6077 1.0000\n Co Co2 1.0000 0.1438 0.1077 0.8655 1.0000\n Co Co3 1.0000 0.6438 0.3655 0.8923 1.0000\n Co Co4 1.0000 0.3562 0.8655 0.3923 1.0000\n Co Co5 1.0000 0.8562 0.8923 0.1345 1.0000\n Co Co6 1.0000 0.3562 0.6345 0.1077 1.0000\n Co Co7 1.0000 0.1438 0.3923 0.6345 1.0000\n Co Co8 1.0000 0.8562 0.6077 0.3655 1.0000\n B B1 1.0000 0.8533 0.5469 0.0888 1.0000\n B B2 1.0000 0.8533 0.9531 0.4112 1.0000\n B B3 1.0000 0.3533 0.9112 0.0469 1.0000\n B B4 1.0000 0.1467 0.0468 0.5888 1.0000\n B B5 1.0000 0.1467 0.4532 0.9112 1.0000\n B B6 1.0000 0.6467 0.4112 0.5468 1.0000\n B B7 1.0000 0.6467 0.0888 0.9532 1.0000\n B B8 1.0000 0.3533 0.5888 0.4531 1.0000\n Kr Kr1 1.0000 0.5414 0.4200 0.6235 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 3 and 42 that are 2.3100 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Cs3NdCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3NdCl6\n_chemical_formula_sum 'Cs24 Nd8 Cl48'\n_cell_volume 3089.4048\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1827 0.7556 0.8373 1\n Cs Cs1 1 0.2606 0.0856 0.5503 1\n Cs Cs2 1 0.7394 0.9144 0.0503 1\n Cs Cs3 1 0.8173 0.2556 0.6627 1\n Cs Cs4 1 0.7394 0.5856 0.9497 1\n Cs Cs5 1 0.7394 0.9144 0.4497 1\n Cs Cs6 1 0.3094 0.4093 0.6532 1\n Cs Cs7 1 0.6906 0.9093 0.6532 1\n Cs Cs8 1 0.2606 0.4144 0.4497 1\n Cs Cs9 1 0.8173 0.2444 0.3373 1\n Cs Cs10 1 0.2606 0.4144 0.0503 1\n Cs Cs11 1 0.6906 0.5907 0.1532 1\n Cs Cs12 1 0.6906 0.9093 0.8468 1\n Cs Cs13 1 0.3094 0.4093 0.8468 1\n Cs Cs14 1 0.3094 0.0907 0.1532 1\n Cs Cs15 1 0.3094 0.0907 0.3468 1\n Cs Cs16 1 0.1827 0.7444 0.3373 1\n Cs Cs17 1 0.6906 0.5907 0.3468 1\n Cs Cs18 1 0.7394 0.5856 0.5503 1\n Cs Cs19 1 0.8173 0.2556 0.8373 1\n Cs Cs20 1 0.8173 0.2444 0.1627 1\n Cs Cs21 1 0.2606 0.0856 0.9497 1\n Cs Cs22 1 0.1827 0.7556 0.6627 1\n Cs Cs23 1 0.1827 0.7444 0.1627 1\n Nd Nd24 1 0.2586 0.0822 0.7500 1\n Nd Nd25 1 0.7414 0.5822 0.7500 1\n Nd Nd26 1 0.7879 0.2500 0.0000 1\n Nd Nd27 1 0.2121 0.7500 0.0000 1\n Nd Nd28 1 0.7414 0.9178 0.2500 1\n Nd Nd29 1 0.2586 0.4178 0.2500 1\n Nd Nd30 1 0.7879 0.2500 0.5000 1\n Nd Nd31 1 0.2121 0.7500 0.5000 1\n Cl Cl32 1 0.4575 0.3635 0.3265 1\n Cl Cl33 1 0.0327 0.3200 0.9415 1\n Cl Cl34 1 0.4370 0.8402 0.5587 1\n Cl Cl35 1 0.7769 0.4156 0.4431 1\n Cl Cl36 1 0.7769 0.0844 0.5569 1\n Cl Cl37 1 0.2231 0.5844 0.9431 1\n Cl Cl38 1 0.5630 0.3402 0.9413 1\n Cl Cl39 1 0.4575 0.1365 0.8265 1\n Cl Cl40 1 0.4370 0.6598 0.0587 1\n Cl Cl41 1 0.9485 0.5257 0.8233 1\n Cl Cl42 1 0.5996 0.3985 0.7500 1\n Cl Cl43 1 0.0327 0.3200 0.5585 1\n Cl Cl44 1 0.0327 0.1800 0.0585 1\n Cl Cl45 1 0.2231 0.5844 0.5569 1\n Cl Cl46 1 0.0327 0.1800 0.4415 1\n Cl Cl47 1 0.5630 0.1598 0.0587 1\n Cl Cl48 1 0.5425 0.6365 0.8265 1\n Cl Cl49 1 0.5425 0.8635 0.3265 1\n Cl Cl50 1 0.5630 0.3402 0.5587 1\n Cl Cl51 1 0.1251 0.2687 0.7500 1\n Cl Cl52 1 0.9673 0.6800 0.0585 1\n Cl Cl53 1 0.4370 0.6598 0.4413 1\n Cl Cl54 1 0.7769 0.0844 0.9431 1\n Cl Cl55 1 0.5996 0.1015 0.2500 1\n Cl Cl56 1 0.0515 0.0257 0.6767 1\n Cl Cl57 1 0.5630 0.1598 0.4413 1\n Cl Cl58 1 0.9673 0.6800 0.4415 1\n Cl Cl59 1 0.9485 0.9743 0.3233 1\n Cl Cl60 1 0.2231 0.9156 0.0569 1\n Cl Cl61 1 0.0515 0.4743 0.1767 1\n Cl Cl62 1 0.4004 0.8985 0.7500 1\n Cl Cl63 1 0.9673 0.8200 0.9415 1\n Cl Cl64 1 0.4575 0.3635 0.1735 1\n Cl Cl65 1 0.1251 0.2313 0.2500 1\n Cl Cl66 1 0.9673 0.8200 0.5585 1\n Cl Cl67 1 0.0515 0.4743 0.3233 1\n Cl Cl68 1 0.9485 0.5257 0.6767 1\n Cl Cl69 1 0.7769 0.4156 0.0569 1\n Cl Cl70 1 0.8749 0.7313 0.2500 1\n Cl Cl71 1 0.4575 0.1365 0.6735 1\n Cl Cl72 1 0.8749 0.7687 0.7500 1\n Cl Cl73 1 0.2231 0.9156 0.4431 1\n Cl Cl74 1 0.5425 0.8635 0.1735 1\n Cl Cl75 1 0.0515 0.0257 0.8233 1\n Cl Cl76 1 0.4370 0.8402 0.9413 1\n Cl Cl77 1 0.4004 0.6015 0.2500 1\n Cl Cl78 1 0.9485 0.9743 0.1767 1\n Cl Cl79 1 0.5425 0.6365 0.6735 1\n", + "output": "data_image0\n_chemical_formula_structural Cs24Nd8Cl48S\n_chemical_formula_sum \"Cs24 Nd8 Cl48 S1\"\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1827 0.7556 0.8373 1.0000\n Cs Cs2 1.0000 0.2606 0.0856 0.5503 1.0000\n Cs Cs3 1.0000 0.7394 0.9144 0.0503 1.0000\n Cs Cs4 1.0000 0.8173 0.2556 0.6627 1.0000\n Cs Cs5 1.0000 0.7394 0.5856 0.9497 1.0000\n Cs Cs6 1.0000 0.7394 0.9144 0.4497 1.0000\n Cs Cs7 1.0000 0.3094 0.4093 0.6532 1.0000\n Cs Cs8 1.0000 0.6906 0.9093 0.6532 1.0000\n Cs Cs9 1.0000 0.2606 0.4144 0.4497 1.0000\n Cs Cs10 1.0000 0.8173 0.2444 0.3373 1.0000\n Cs Cs11 1.0000 0.2606 0.4144 0.0503 1.0000\n Cs Cs12 1.0000 0.6906 0.5907 0.1532 1.0000\n Cs Cs13 1.0000 0.6906 0.9093 0.8468 1.0000\n Cs Cs14 1.0000 0.3094 0.4093 0.8468 1.0000\n Cs Cs15 1.0000 0.3094 0.0907 0.1532 1.0000\n Cs Cs16 1.0000 0.3094 0.0907 0.3468 1.0000\n Cs Cs17 1.0000 0.1827 0.7444 0.3373 1.0000\n Cs Cs18 1.0000 0.6906 0.5907 0.3468 1.0000\n Cs Cs19 1.0000 0.7394 0.5856 0.5503 1.0000\n Cs Cs20 1.0000 0.8173 0.2556 0.8373 1.0000\n Cs Cs21 1.0000 0.8173 0.2444 0.1627 1.0000\n Cs Cs22 1.0000 0.2606 0.0856 0.9497 1.0000\n Cs Cs23 1.0000 0.1827 0.7556 0.6627 1.0000\n Cs Cs24 1.0000 0.1827 0.7444 0.1627 1.0000\n Nd Nd1 1.0000 0.2586 0.0822 0.7500 1.0000\n Nd Nd2 1.0000 0.7414 0.5822 0.7500 1.0000\n Nd Nd3 1.0000 0.7879 0.2500 0.0000 1.0000\n Nd Nd4 1.0000 0.2121 0.7500 0.0000 1.0000\n Nd Nd5 1.0000 0.7414 0.9178 0.2500 1.0000\n Nd Nd6 1.0000 0.2586 0.4178 0.2500 1.0000\n Nd Nd7 1.0000 0.7879 0.2500 0.5000 1.0000\n Nd Nd8 1.0000 0.2121 0.7500 0.5000 1.0000\n Cl Cl1 1.0000 0.4575 0.3635 0.3265 1.0000\n Cl Cl2 1.0000 0.0327 0.3200 0.9415 1.0000\n Cl Cl3 1.0000 0.4370 0.8402 0.5587 1.0000\n Cl Cl4 1.0000 0.7769 0.4156 0.4431 1.0000\n Cl Cl5 1.0000 0.7769 0.0844 0.5569 1.0000\n Cl Cl6 1.0000 0.2231 0.5844 0.9431 1.0000\n Cl Cl7 1.0000 0.5630 0.3402 0.9413 1.0000\n Cl Cl8 1.0000 0.4575 0.1365 0.8265 1.0000\n Cl Cl9 1.0000 0.4370 0.6598 0.0587 1.0000\n Cl Cl10 1.0000 0.9485 0.5257 0.8233 1.0000\n Cl Cl11 1.0000 0.5996 0.3985 0.7500 1.0000\n Cl Cl12 1.0000 0.0327 0.3200 0.5585 1.0000\n Cl Cl13 1.0000 0.0327 0.1800 0.0585 1.0000\n Cl Cl14 1.0000 0.2231 0.5844 0.5569 1.0000\n Cl Cl15 1.0000 0.0327 0.1800 0.4415 1.0000\n Cl Cl16 1.0000 0.5630 0.1598 0.0587 1.0000\n Cl Cl17 1.0000 0.5425 0.6365 0.8265 1.0000\n Cl Cl18 1.0000 0.5425 0.8635 0.3265 1.0000\n Cl Cl19 1.0000 0.5630 0.3402 0.5587 1.0000\n Cl Cl20 1.0000 0.1251 0.2687 0.7500 1.0000\n Cl Cl21 1.0000 0.9673 0.6800 0.0585 1.0000\n Cl Cl22 1.0000 0.4370 0.6598 0.4413 1.0000\n Cl Cl23 1.0000 0.7769 0.0844 0.9431 1.0000\n Cl Cl24 1.0000 0.5996 0.1015 0.2500 1.0000\n Cl Cl25 1.0000 0.0515 0.0257 0.6767 1.0000\n Cl Cl26 1.0000 0.5630 0.1598 0.4413 1.0000\n Cl Cl27 1.0000 0.9673 0.6800 0.4415 1.0000\n Cl Cl28 1.0000 0.9485 0.9743 0.3233 1.0000\n Cl Cl29 1.0000 0.2231 0.9156 0.0569 1.0000\n Cl Cl30 1.0000 0.0515 0.4743 0.1767 1.0000\n Cl Cl31 1.0000 0.4004 0.8985 0.7500 1.0000\n Cl Cl32 1.0000 0.9673 0.8200 0.9415 1.0000\n Cl Cl33 1.0000 0.4575 0.3635 0.1735 1.0000\n Cl Cl34 1.0000 0.1251 0.2313 0.2500 1.0000\n Cl Cl35 1.0000 0.9673 0.8200 0.5585 1.0000\n Cl Cl36 1.0000 0.0515 0.4743 0.3233 1.0000\n Cl Cl37 1.0000 0.9485 0.5257 0.6767 1.0000\n Cl Cl38 1.0000 0.7769 0.4156 0.0569 1.0000\n Cl Cl39 1.0000 0.8749 0.7313 0.2500 1.0000\n Cl Cl40 1.0000 0.4575 0.1365 0.6735 1.0000\n Cl Cl41 1.0000 0.8749 0.7687 0.7500 1.0000\n Cl Cl42 1.0000 0.2231 0.9156 0.4431 1.0000\n Cl Cl43 1.0000 0.5425 0.8635 0.1735 1.0000\n Cl Cl44 1.0000 0.0515 0.0257 0.8233 1.0000\n Cl Cl45 1.0000 0.4370 0.8402 0.9413 1.0000\n Cl Cl46 1.0000 0.4004 0.6015 0.2500 1.0000\n Cl Cl47 1.0000 0.9485 0.9743 0.1767 1.0000\n Cl Cl48 1.0000 0.5425 0.6365 0.6735 1.0000\n S S1 1.0000 0.6761 0.3482 0.7193 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 52 and 77 that are 1.1500 Å from 52 in the cif file.", + "input": "# generated using pymatgen\ndata_SbH6C2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbH6C2I\n_chemical_formula_sum 'Sb8 H48 C16 I8'\n_cell_volume 1372.7562\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.2059 0.8676 0.6757 1\n Sb Sb1 1 0.7941 0.3676 0.8243 1\n Sb Sb2 1 0.2059 0.6324 0.1757 1\n Sb Sb3 1 0.2941 0.3676 0.6757 1\n Sb Sb4 1 0.2941 0.1324 0.1757 1\n Sb Sb5 1 0.7059 0.6324 0.3243 1\n Sb Sb6 1 0.7941 0.1324 0.3243 1\n Sb Sb7 1 0.7059 0.8676 0.8243 1\n H H8 1 0.9991 0.6537 0.4248 1\n H H9 1 0.5148 0.6505 0.4606 1\n H H10 1 0.5264 0.9853 0.6263 1\n H H11 1 0.0878 0.7029 0.5717 1\n H H12 1 0.6180 0.2728 0.6124 1\n H H13 1 0.4991 0.8463 0.5753 1\n H H14 1 0.0264 0.5147 0.3737 1\n H H15 1 0.1180 0.2272 0.3876 1\n H H16 1 0.4991 0.6537 0.0752 1\n H H17 1 0.9852 0.1505 0.4606 1\n H H18 1 0.6180 0.2272 0.1124 1\n H H19 1 0.0148 0.6505 0.0394 1\n H H20 1 0.4122 0.2029 0.5717 1\n H H21 1 0.1180 0.2728 0.8876 1\n H H22 1 0.9736 0.4853 0.6263 1\n H H23 1 0.8820 0.7728 0.6124 1\n H H24 1 0.8585 0.5253 0.4509 1\n H H25 1 0.1415 0.0253 0.0491 1\n H H26 1 0.6415 0.0253 0.4509 1\n H H27 1 0.4736 0.4853 0.8737 1\n H H28 1 0.5878 0.7029 0.9283 1\n H H29 1 0.8820 0.7272 0.1124 1\n H H30 1 0.0878 0.7971 0.0717 1\n H H31 1 0.9122 0.2971 0.4283 1\n H H32 1 0.9852 0.3495 0.9606 1\n H H33 1 0.9736 0.0147 0.1263 1\n H H34 1 0.5878 0.7971 0.4283 1\n H H35 1 0.0009 0.3463 0.5753 1\n H H36 1 0.4122 0.2971 0.0717 1\n H H37 1 0.4852 0.3495 0.5394 1\n H H38 1 0.0009 0.1537 0.0752 1\n H H39 1 0.4852 0.1505 0.0394 1\n H H40 1 0.9991 0.8463 0.9247 1\n H H41 1 0.9122 0.2029 0.9283 1\n H H42 1 0.3585 0.5253 0.0491 1\n H H43 1 0.0264 0.9853 0.8737 1\n H H44 1 0.0148 0.8495 0.5394 1\n H H45 1 0.1415 0.4747 0.5491 1\n H H46 1 0.5009 0.1537 0.4248 1\n H H47 1 0.4736 0.0147 0.3737 1\n H H48 1 0.5264 0.5147 0.1263 1\n H H49 1 0.5148 0.8495 0.9606 1\n H H50 1 0.3820 0.7728 0.8876 1\n H H51 1 0.8585 0.9747 0.9509 1\n H H52 1 0.6415 0.4747 0.9509 1\n H H53 1 0.5009 0.3463 0.9247 1\n H H54 1 0.3820 0.7272 0.3876 1\n H H55 1 0.3585 0.9747 0.5491 1\n C C56 1 0.4763 0.2110 0.0884 1\n C C57 1 0.9254 0.9267 0.9036 1\n C C58 1 0.5237 0.7110 0.4116 1\n C C59 1 0.0746 0.4267 0.5964 1\n C C60 1 0.0746 0.0733 0.0964 1\n C C61 1 0.4763 0.2890 0.5884 1\n C C62 1 0.0237 0.7110 0.0884 1\n C C63 1 0.4254 0.9267 0.5964 1\n C C64 1 0.5237 0.7890 0.9116 1\n C C65 1 0.0237 0.7890 0.5884 1\n C C66 1 0.4254 0.5733 0.0964 1\n C C67 1 0.9763 0.2110 0.4116 1\n C C68 1 0.5746 0.4267 0.9036 1\n C C69 1 0.9254 0.5733 0.4036 1\n C C70 1 0.9763 0.2890 0.9116 1\n C C71 1 0.5746 0.0733 0.4036 1\n I I72 1 0.5099 0.0937 0.8305 1\n I I73 1 0.4901 0.5937 0.6695 1\n I I74 1 0.0099 0.4063 0.1695 1\n I I75 1 0.5099 0.4063 0.3305 1\n I I76 1 0.4901 0.9063 0.1695 1\n I I77 1 0.9901 0.5937 0.8305 1\n I I78 1 0.9901 0.9063 0.3305 1\n I I79 1 0.0099 0.0937 0.6695 1\n", + "output": "data_image0\n_chemical_formula_structural Sb8H48C16I9\n_chemical_formula_sum \"Sb8 H48 C16 I9\"\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.2059 0.8676 0.6757 1.0000\n Sb Sb2 1.0000 0.7941 0.3676 0.8243 1.0000\n Sb Sb3 1.0000 0.2059 0.6324 0.1757 1.0000\n Sb Sb4 1.0000 0.2941 0.3676 0.6757 1.0000\n Sb Sb5 1.0000 0.2941 0.1324 0.1757 1.0000\n Sb Sb6 1.0000 0.7059 0.6324 0.3243 1.0000\n Sb Sb7 1.0000 0.7941 0.1324 0.3243 1.0000\n Sb Sb8 1.0000 0.7059 0.8676 0.8243 1.0000\n H H1 1.0000 0.9991 0.6537 0.4248 1.0000\n H H2 1.0000 0.5148 0.6505 0.4606 1.0000\n H H3 1.0000 0.5264 0.9853 0.6263 1.0000\n H H4 1.0000 0.0878 0.7029 0.5717 1.0000\n H H5 1.0000 0.6180 0.2728 0.6124 1.0000\n H H6 1.0000 0.4991 0.8463 0.5753 1.0000\n H H7 1.0000 0.0264 0.5147 0.3737 1.0000\n H H8 1.0000 0.1180 0.2272 0.3876 1.0000\n H H9 1.0000 0.4991 0.6537 0.0752 1.0000\n H H10 1.0000 0.9852 0.1505 0.4606 1.0000\n H H11 1.0000 0.6180 0.2272 0.1124 1.0000\n H H12 1.0000 0.0148 0.6505 0.0394 1.0000\n H H13 1.0000 0.4122 0.2029 0.5717 1.0000\n H H14 1.0000 0.1180 0.2728 0.8876 1.0000\n H H15 1.0000 0.9736 0.4853 0.6263 1.0000\n H H16 1.0000 0.8820 0.7728 0.6124 1.0000\n H H17 1.0000 0.8585 0.5253 0.4509 1.0000\n H H18 1.0000 0.1415 0.0253 0.0491 1.0000\n H H19 1.0000 0.6415 0.0253 0.4509 1.0000\n H H20 1.0000 0.4736 0.4853 0.8737 1.0000\n H H21 1.0000 0.5878 0.7029 0.9283 1.0000\n H H22 1.0000 0.8820 0.7272 0.1124 1.0000\n H H23 1.0000 0.0878 0.7971 0.0717 1.0000\n H H24 1.0000 0.9122 0.2971 0.4283 1.0000\n H H25 1.0000 0.9852 0.3495 0.9606 1.0000\n H H26 1.0000 0.9736 0.0147 0.1263 1.0000\n H H27 1.0000 0.5878 0.7971 0.4283 1.0000\n H H28 1.0000 0.0009 0.3463 0.5753 1.0000\n H H29 1.0000 0.4122 0.2971 0.0717 1.0000\n H H30 1.0000 0.4852 0.3495 0.5394 1.0000\n H H31 1.0000 0.0009 0.1537 0.0752 1.0000\n H H32 1.0000 0.4852 0.1505 0.0394 1.0000\n H H33 1.0000 0.9991 0.8463 0.9247 1.0000\n H H34 1.0000 0.9122 0.2029 0.9283 1.0000\n H H35 1.0000 0.3585 0.5253 0.0491 1.0000\n H H36 1.0000 0.0264 0.9853 0.8737 1.0000\n H H37 1.0000 0.0148 0.8495 0.5394 1.0000\n H H38 1.0000 0.1415 0.4747 0.5491 1.0000\n H H39 1.0000 0.5009 0.1537 0.4248 1.0000\n H H40 1.0000 0.4736 0.0147 0.3737 1.0000\n H H41 1.0000 0.5264 0.5147 0.1263 1.0000\n H H42 1.0000 0.5148 0.8495 0.9606 1.0000\n H H43 1.0000 0.3820 0.7728 0.8876 1.0000\n H H44 1.0000 0.8585 0.9747 0.9509 1.0000\n H H45 1.0000 0.6415 0.4747 0.9509 1.0000\n H H46 1.0000 0.5009 0.3463 0.9247 1.0000\n H H47 1.0000 0.3820 0.7272 0.3876 1.0000\n H H48 1.0000 0.3585 0.9747 0.5491 1.0000\n C C1 1.0000 0.4763 0.2110 0.0884 1.0000\n C C2 1.0000 0.9254 0.9267 0.9036 1.0000\n C C3 1.0000 0.5237 0.7110 0.4116 1.0000\n C C4 1.0000 0.0746 0.4267 0.5964 1.0000\n C C5 1.0000 0.0746 0.0733 0.0964 1.0000\n C C6 1.0000 0.4763 0.2890 0.5884 1.0000\n C C7 1.0000 0.0237 0.7110 0.0884 1.0000\n C C8 1.0000 0.4254 0.9267 0.5964 1.0000\n C C9 1.0000 0.5237 0.7890 0.9116 1.0000\n C C10 1.0000 0.0237 0.7890 0.5884 1.0000\n C C11 1.0000 0.4254 0.5733 0.0964 1.0000\n C C12 1.0000 0.9763 0.2110 0.4116 1.0000\n C C13 1.0000 0.5746 0.4267 0.9036 1.0000\n C C14 1.0000 0.9254 0.5733 0.4036 1.0000\n C C15 1.0000 0.9763 0.2890 0.9116 1.0000\n C C16 1.0000 0.5746 0.0733 0.4036 1.0000\n I I1 1.0000 0.5099 0.0937 0.8305 1.0000\n I I2 1.0000 0.4901 0.5937 0.6695 1.0000\n I I3 1.0000 0.0099 0.4063 0.1695 1.0000\n I I4 1.0000 0.5099 0.4063 0.3305 1.0000\n I I5 1.0000 0.4901 0.9063 0.1695 1.0000\n I I6 1.0000 0.9901 0.5937 0.8305 1.0000\n I I7 1.0000 0.9901 0.9063 0.3305 1.0000\n I I8 1.0000 0.0099 0.0937 0.6695 1.0000\n I I9 1.0000 0.7561 0.5138 0.9113 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 17 and 2 that are 0.7900 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3N4\n_chemical_formula_sum 'Si12 N16'\n_cell_volume 290.1240\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0978 0.5836 0.1673 1\n Si Si1 1 0.4858 0.9022 0.1673 1\n Si Si2 1 0.9102 0.1649 0.9562 1\n Si Si3 1 0.5836 0.0978 0.6673 1\n Si Si4 1 0.0898 0.2548 0.4562 1\n Si Si5 1 0.1649 0.9102 0.4562 1\n Si Si6 1 0.4164 0.5142 0.1673 1\n Si Si7 1 0.7452 0.8351 0.4562 1\n Si Si8 1 0.9022 0.4858 0.6673 1\n Si Si9 1 0.5142 0.4164 0.6673 1\n Si Si10 1 0.8351 0.7452 0.9562 1\n Si Si11 1 0.2548 0.0898 0.9562 1\n N N12 1 0.3502 0.3698 0.4278 1\n N N13 1 0.0195 0.6498 0.4278 1\n N N14 1 0.3698 0.3502 0.9278 1\n N N15 1 0.6302 0.9805 0.4278 1\n N N16 1 0.0000 0.0000 0.9570 1\n N N17 1 0.9727 0.3035 0.6918 1\n N N18 1 0.0000 0.0000 0.4570 1\n N N19 1 0.6667 0.3333 0.1093 1\n N N20 1 0.6692 0.6965 0.1918 1\n N N21 1 0.6498 0.0195 0.9278 1\n N N22 1 0.9805 0.6302 0.9278 1\n N N23 1 0.3333 0.6667 0.6093 1\n N N24 1 0.0273 0.3308 0.1918 1\n N N25 1 0.3308 0.0273 0.6918 1\n N N26 1 0.6965 0.6692 0.6918 1\n N N27 1 0.3035 0.9727 0.1918 1\n", + "output": "data_image0\n_chemical_formula_structural Si12N16Mc\n_chemical_formula_sum \"Si12 N16 Mc1\"\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0978 0.5836 0.1673 1.0000\n Si Si2 1.0000 0.4858 0.9022 0.1673 1.0000\n Si Si3 1.0000 0.9102 0.1649 0.9562 1.0000\n Si Si4 1.0000 0.5836 0.0978 0.6673 1.0000\n Si Si5 1.0000 0.0898 0.2548 0.4562 1.0000\n Si Si6 1.0000 0.1649 0.9102 0.4562 1.0000\n Si Si7 1.0000 0.4164 0.5142 0.1673 1.0000\n Si Si8 1.0000 0.7452 0.8351 0.4562 1.0000\n Si Si9 1.0000 0.9022 0.4858 0.6673 1.0000\n Si Si10 1.0000 0.5142 0.4164 0.6673 1.0000\n Si Si11 1.0000 0.8351 0.7452 0.9562 1.0000\n Si Si12 1.0000 0.2548 0.0898 0.9562 1.0000\n N N1 1.0000 0.3502 0.3698 0.4278 1.0000\n N N2 1.0000 0.0195 0.6498 0.4278 1.0000\n N N3 1.0000 0.3698 0.3502 0.9278 1.0000\n N N4 1.0000 0.6302 0.9805 0.4278 1.0000\n N N5 1.0000 0.0000 0.0000 0.9570 1.0000\n N N6 1.0000 0.9727 0.3035 0.6918 1.0000\n N N7 1.0000 0.0000 0.0000 0.4570 1.0000\n N N8 1.0000 0.6667 0.3333 0.1093 1.0000\n N N9 1.0000 0.6692 0.6965 0.1918 1.0000\n N N10 1.0000 0.6498 0.0195 0.9278 1.0000\n N N11 1.0000 0.9805 0.6302 0.9278 1.0000\n N N12 1.0000 0.3333 0.6667 0.6093 1.0000\n N N13 1.0000 0.0273 0.3308 0.1918 1.0000\n N N14 1.0000 0.3308 0.0273 0.6918 1.0000\n N N15 1.0000 0.6965 0.6692 0.6918 1.0000\n N N16 1.0000 0.3035 0.9727 0.1918 1.0000\n Mc Mc1 1.0000 0.9445 0.2411 0.8109 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 1 and 30 that are 5.3800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba11(Cd4Bi7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba11(Cd4Bi7)2\n_chemical_formula_sum 'Ba11 Cd8 Bi14'\n_cell_volume 1243.5175\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7497 0.4948 0.7037 1\n Ba Ba1 1 0.3815 0.7647 0.8400 1\n Ba Ba2 1 0.1469 0.2893 0.5345 1\n Ba Ba3 1 0.6530 0.3100 0.9002 1\n Ba Ba4 1 0.9941 0.9825 0.6342 1\n Ba Ba5 1 0.5000 0.0000 0.0000 1\n Ba Ba6 1 0.2503 0.5052 0.2963 1\n Ba Ba7 1 0.3470 0.6900 0.0998 1\n Ba Ba8 1 0.8531 0.7107 0.4655 1\n Ba Ba9 1 0.6185 0.2353 0.1600 1\n Ba Ba10 1 0.0059 0.0175 0.3658 1\n Cd Cd11 1 0.8047 0.5973 0.9590 1\n Cd Cd12 1 0.3689 0.7454 0.6117 1\n Cd Cd13 1 0.1953 0.4027 0.0410 1\n Cd Cd14 1 0.5999 0.1886 0.6849 1\n Cd Cd15 1 0.6311 0.2546 0.3883 1\n Cd Cd16 1 0.9436 0.8783 0.1585 1\n Cd Cd17 1 0.0564 0.1217 0.8415 1\n Cd Cd18 1 0.4001 0.8114 0.3151 1\n Bi Bi19 1 0.5606 0.1145 0.5177 1\n Bi Bi20 1 0.9099 0.8128 0.9875 1\n Bi Bi21 1 0.1534 0.2987 0.7385 1\n Bi Bi22 1 0.0901 0.1872 0.0125 1\n Bi Bi23 1 0.8466 0.7013 0.2615 1\n Bi Bi24 1 0.8670 0.7403 0.6989 1\n Bi Bi25 1 0.2631 0.5151 0.8830 1\n Bi Bi26 1 0.4394 0.8855 0.4823 1\n Bi Bi27 1 0.7290 0.4577 0.4608 1\n Bi Bi28 1 0.4936 0.9804 0.2091 1\n Bi Bi29 1 0.2710 0.5423 0.5392 1\n Bi Bi30 1 0.1330 0.2597 0.3011 1\n Bi Bi31 1 0.5064 0.0196 0.7909 1\n Bi Bi32 1 0.7369 0.4849 0.1170 1\n", + "output": "data_image0\n_chemical_formula_structural Ba11Cd8Bi14Bh\n_chemical_formula_sum \"Ba11 Cd8 Bi14 Bh1\"\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7497 0.4948 0.7037 1.0000\n Ba Ba2 1.0000 0.3815 0.7647 0.8400 1.0000\n Ba Ba3 1.0000 0.1469 0.2893 0.5345 1.0000\n Ba Ba4 1.0000 0.6530 0.3100 0.9002 1.0000\n Ba Ba5 1.0000 0.9941 0.9825 0.6342 1.0000\n Ba Ba6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ba Ba7 1.0000 0.2503 0.5052 0.2963 1.0000\n Ba Ba8 1.0000 0.3470 0.6900 0.0998 1.0000\n Ba Ba9 1.0000 0.8531 0.7107 0.4655 1.0000\n Ba Ba10 1.0000 0.6185 0.2353 0.1600 1.0000\n Ba Ba11 1.0000 0.0059 0.0175 0.3658 1.0000\n Cd Cd1 1.0000 0.8047 0.5973 0.9590 1.0000\n Cd Cd2 1.0000 0.3689 0.7454 0.6117 1.0000\n Cd Cd3 1.0000 0.1953 0.4027 0.0410 1.0000\n Cd Cd4 1.0000 0.5999 0.1886 0.6849 1.0000\n Cd Cd5 1.0000 0.6311 0.2546 0.3883 1.0000\n Cd Cd6 1.0000 0.9436 0.8783 0.1585 1.0000\n Cd Cd7 1.0000 0.0564 0.1217 0.8415 1.0000\n Cd Cd8 1.0000 0.4001 0.8114 0.3151 1.0000\n Bi Bi1 1.0000 0.5606 0.1145 0.5177 1.0000\n Bi Bi2 1.0000 0.9099 0.8128 0.9875 1.0000\n Bi Bi3 1.0000 0.1534 0.2987 0.7385 1.0000\n Bi Bi4 1.0000 0.0901 0.1872 0.0125 1.0000\n Bi Bi5 1.0000 0.8466 0.7013 0.2615 1.0000\n Bi Bi6 1.0000 0.8670 0.7403 0.6989 1.0000\n Bi Bi7 1.0000 0.2631 0.5151 0.8830 1.0000\n Bi Bi8 1.0000 0.4394 0.8855 0.4823 1.0000\n Bi Bi9 1.0000 0.7290 0.4577 0.4608 1.0000\n Bi Bi10 1.0000 0.4936 0.9804 0.2091 1.0000\n Bi Bi11 1.0000 0.2710 0.5423 0.5392 1.0000\n Bi Bi12 1.0000 0.1330 0.2597 0.3011 1.0000\n Bi Bi13 1.0000 0.5064 0.0196 0.7909 1.0000\n Bi Bi14 1.0000 0.7369 0.4849 0.1170 1.0000\n Bh Bh1 1.0000 0.2666 0.5312 0.5909 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 8 and 14 that are 3.8600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CsC2I3N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsC2I3N2\n_chemical_formula_sum 'Cs2 C4 I6 N4'\n_cell_volume 521.0399\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.3180 0.5000 0.0000 1\n Cs Cs1 1 0.6820 0.0000 0.5000 1\n C C2 1 0.2191 0.0000 0.2883 1\n C C3 1 0.7809 0.5000 0.2117 1\n C C4 1 0.7809 0.5000 0.7883 1\n C C5 1 0.2191 0.0000 0.7117 1\n I I6 1 0.4067 0.0000 0.8248 1\n I I7 1 0.7472 0.0000 0.0000 1\n I I8 1 0.4067 0.0000 0.1752 1\n I I9 1 0.2528 0.5000 0.5000 1\n I I10 1 0.5933 0.5000 0.6752 1\n I I11 1 0.5933 0.5000 0.3248 1\n N N12 1 0.8728 0.5000 0.8541 1\n N N13 1 0.8728 0.5000 0.1459 1\n N N14 1 0.1272 0.0000 0.6459 1\n N N15 1 0.1272 0.0000 0.3541 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2C4I6N4H\n_chemical_formula_sum \"Cs2 C4 I6 N4 H1\"\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.3180 0.5000 0.0000 1.0000\n Cs Cs2 1.0000 0.6820 0.0000 0.5000 1.0000\n C C1 1.0000 0.2191 0.0000 0.2883 1.0000\n C C2 1.0000 0.7809 0.5000 0.2117 1.0000\n C C3 1.0000 0.7809 0.5000 0.7883 1.0000\n C C4 1.0000 0.2191 0.0000 0.7117 1.0000\n I I1 1.0000 0.4067 0.0000 0.8248 1.0000\n I I2 1.0000 0.7472 0.0000 0.0000 1.0000\n I I3 1.0000 0.4067 0.0000 0.1752 1.0000\n I I4 1.0000 0.2528 0.5000 0.5000 1.0000\n I I5 1.0000 0.5933 0.5000 0.6752 1.0000\n I I6 1.0000 0.5933 0.5000 0.3248 1.0000\n N N1 1.0000 0.8728 0.5000 0.8541 1.0000\n N N2 1.0000 0.8728 0.5000 0.1459 1.0000\n N N3 1.0000 0.1272 0.0000 0.6459 1.0000\n N N4 1.0000 0.1272 0.0000 0.3541 1.0000\n H H1 1.0000 0.2704 0.0000 0.4048 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 15 and 26 that are 0.9700 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_K6Na3GaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6Na3GaSb4\n_chemical_formula_sum 'K12 Na6 Ga2 Sb8'\n_cell_volume 972.5472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4141 0.2070 0.4595 1\n K K1 1 0.7930 0.5859 0.0405 1\n K K2 1 0.2070 0.4141 0.5405 1\n K K3 1 0.5859 0.7930 0.9595 1\n K K4 1 0.2070 0.4141 0.9595 1\n K K5 1 0.2070 0.7930 0.9595 1\n K K6 1 0.7930 0.5859 0.4595 1\n K K7 1 0.2070 0.7930 0.5405 1\n K K8 1 0.7930 0.2070 0.0405 1\n K K9 1 0.5859 0.7930 0.5405 1\n K K10 1 0.4141 0.2070 0.0405 1\n K K11 1 0.7930 0.2070 0.4595 1\n Na Na12 1 0.2304 0.1152 0.7500 1\n Na Na13 1 0.8848 0.7696 0.7500 1\n Na Na14 1 0.1152 0.8848 0.2500 1\n Na Na15 1 0.7696 0.8848 0.2500 1\n Na Na16 1 0.8848 0.1152 0.7500 1\n Na Na17 1 0.1152 0.2304 0.2500 1\n Ga Ga18 1 0.3333 0.6667 0.2500 1\n Ga Ga19 1 0.6667 0.3333 0.7500 1\n Sb Sb20 1 0.4815 0.9631 0.2500 1\n Sb Sb21 1 0.5185 0.4815 0.7500 1\n Sb Sb22 1 0.9631 0.4815 0.7500 1\n Sb Sb23 1 0.0369 0.5185 0.2500 1\n Sb Sb24 1 0.4815 0.5185 0.2500 1\n Sb Sb25 1 0.5185 0.0369 0.7500 1\n Sb Sb26 1 0.0000 0.0000 0.0000 1\n Sb Sb27 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural K12Na6Ga2Sb8Al\n_chemical_formula_sum \"K12 Na6 Ga2 Sb8 Al1\"\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4141 0.2070 0.4595 1.0000\n K K2 1.0000 0.7930 0.5859 0.0405 1.0000\n K K3 1.0000 0.2070 0.4141 0.5405 1.0000\n K K4 1.0000 0.5859 0.7930 0.9595 1.0000\n K K5 1.0000 0.2070 0.4141 0.9595 1.0000\n K K6 1.0000 0.2070 0.7930 0.9595 1.0000\n K K7 1.0000 0.7930 0.5859 0.4595 1.0000\n K K8 1.0000 0.2070 0.7930 0.5405 1.0000\n K K9 1.0000 0.7930 0.2070 0.0405 1.0000\n K K10 1.0000 0.5859 0.7930 0.5405 1.0000\n K K11 1.0000 0.4141 0.2070 0.0405 1.0000\n K K12 1.0000 0.7930 0.2070 0.4595 1.0000\n Na Na1 1.0000 0.2304 0.1152 0.7500 1.0000\n Na Na2 1.0000 0.8848 0.7696 0.7500 1.0000\n Na Na3 1.0000 0.1152 0.8848 0.2500 1.0000\n Na Na4 1.0000 0.7696 0.8848 0.2500 1.0000\n Na Na5 1.0000 0.8848 0.1152 0.7500 1.0000\n Na Na6 1.0000 0.1152 0.2304 0.2500 1.0000\n Ga Ga1 1.0000 0.3333 0.6667 0.2500 1.0000\n Ga Ga2 1.0000 0.6667 0.3333 0.7500 1.0000\n Sb Sb1 1.0000 0.4815 0.9631 0.2500 1.0000\n Sb Sb2 1.0000 0.5185 0.4815 0.7500 1.0000\n Sb Sb3 1.0000 0.9631 0.4815 0.7500 1.0000\n Sb Sb4 1.0000 0.0369 0.5185 0.2500 1.0000\n Sb Sb5 1.0000 0.4815 0.5185 0.2500 1.0000\n Sb Sb6 1.0000 0.5185 0.0369 0.7500 1.0000\n Sb Sb7 1.0000 0.0000 0.0000 0.0000 1.0000\n Sb Sb8 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al1 1.0000 0.6863 0.7890 0.2229 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 3 and 0 that are 1.7600 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe(BW)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BW)2\n_chemical_formula_sum 'Fe2 B4 W4'\n_cell_volume 104.7249\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n B B2 1 0.0000 0.8842 0.3842 1\n B B3 1 0.0000 0.3842 0.1158 1\n B B4 1 0.0000 0.1158 0.6158 1\n B B5 1 0.0000 0.6158 0.8842 1\n W W6 1 0.5000 0.1779 0.3221 1\n W W7 1 0.5000 0.6779 0.1779 1\n W W8 1 0.5000 0.3221 0.8221 1\n W W9 1 0.5000 0.8221 0.6779 1\n", + "output": "data_image0\n_chemical_formula_structural Fe2B4W4Np\n_chemical_formula_sum \"Fe2 B4 W4 Np1\"\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n B B1 1.0000 0.0000 0.8842 0.3842 1.0000\n B B2 1.0000 0.0000 0.3842 0.1158 1.0000\n B B3 1.0000 0.0000 0.1158 0.6158 1.0000\n B B4 1.0000 0.0000 0.6158 0.8842 1.0000\n W W1 1.0000 0.5000 0.1779 0.3221 1.0000\n W W2 1.0000 0.5000 0.6779 0.1779 1.0000\n W W3 1.0000 0.5000 0.3221 0.8221 1.0000\n W W4 1.0000 0.5000 0.8221 0.6779 1.0000\n Np Np1 1.0000 0.0000 0.0873 0.0263 1.0000\n" + }, + { + "action_prompt": "Insert Nd between atoms at indices 20 and 0 that are 1.7200 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr5In11Ni6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr5In11Ni6\n_chemical_formula_sum 'Pr5 In11 Ni6'\n_cell_volume 456.6738\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0375 0.6890 0.0000 1\n Pr Pr1 1 0.3110 0.9625 0.0000 1\n Pr Pr2 1 0.6890 0.0375 0.0000 1\n Pr Pr3 1 0.9625 0.3110 0.0000 1\n Pr Pr4 1 0.5000 0.5000 0.5000 1\n In In5 1 0.3035 0.3035 0.0000 1\n In In6 1 0.6965 0.6965 0.0000 1\n In In7 1 0.7259 0.2741 0.5000 1\n In In8 1 0.8474 0.5373 0.5000 1\n In In9 1 0.1600 0.1600 0.5000 1\n In In10 1 0.8400 0.8400 0.5000 1\n In In11 1 0.1526 0.4627 0.5000 1\n In In12 1 0.2741 0.7259 0.5000 1\n In In13 1 0.5373 0.8474 0.5000 1\n In In14 1 0.0000 0.0000 0.0000 1\n In In15 1 0.4627 0.1526 0.5000 1\n Ni Ni16 1 0.9061 0.0939 0.5000 1\n Ni Ni17 1 0.5563 0.2807 0.0000 1\n Ni Ni18 1 0.4437 0.7193 0.0000 1\n Ni Ni19 1 0.0939 0.9061 0.5000 1\n Ni Ni20 1 0.7193 0.4437 0.0000 1\n Ni Ni21 1 0.2807 0.5563 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr5In11Ni6Nd\n_chemical_formula_sum \"Pr5 In11 Ni6 Nd1\"\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0375 0.6890 0.0000 1.0000\n Pr Pr2 1.0000 0.3110 0.9625 0.0000 1.0000\n Pr Pr3 1.0000 0.6890 0.0375 0.0000 1.0000\n Pr Pr4 1.0000 0.9625 0.3110 0.0000 1.0000\n Pr Pr5 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.3035 0.3035 0.0000 1.0000\n In In2 1.0000 0.6965 0.6965 0.0000 1.0000\n In In3 1.0000 0.7259 0.2741 0.5000 1.0000\n In In4 1.0000 0.8474 0.5373 0.5000 1.0000\n In In5 1.0000 0.1600 0.1600 0.5000 1.0000\n In In6 1.0000 0.8400 0.8400 0.5000 1.0000\n In In7 1.0000 0.1526 0.4627 0.5000 1.0000\n In In8 1.0000 0.2741 0.7259 0.5000 1.0000\n In In9 1.0000 0.5373 0.8474 0.5000 1.0000\n In In10 1.0000 0.0000 0.0000 0.0000 1.0000\n In In11 1.0000 0.4627 0.1526 0.5000 1.0000\n Ni Ni1 1.0000 0.9061 0.0939 0.5000 1.0000\n Ni Ni2 1.0000 0.5563 0.2807 0.0000 1.0000\n Ni Ni3 1.0000 0.4437 0.7193 0.0000 1.0000\n Ni Ni4 1.0000 0.0939 0.9061 0.5000 1.0000\n Ni Ni5 1.0000 0.7193 0.4437 0.0000 1.0000\n Ni Ni6 1.0000 0.2807 0.5563 0.0000 1.0000\n Nd Nd1 1.0000 0.5616 0.5004 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 10 and 7 that are 2.3300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_N2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2O3\n_chemical_formula_sum 'N8 O12'\n_cell_volume 302.1206\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.0987 0.6412 0.6260 1\n N N1 1 0.5987 0.8588 0.3740 1\n N N2 1 0.4013 0.3588 0.1260 1\n N N3 1 0.9280 0.9986 0.3440 1\n N N4 1 0.9013 0.1412 0.8740 1\n N N5 1 0.4280 0.5014 0.6560 1\n N N6 1 0.0720 0.4986 0.1560 1\n N N7 1 0.5720 0.0014 0.8440 1\n O O8 1 0.0263 0.7662 0.7193 1\n O O9 1 0.0076 0.0865 0.9914 1\n O O10 1 0.9737 0.2662 0.7807 1\n O O11 1 0.4442 0.3883 0.5569 1\n O O12 1 0.9924 0.5865 0.5086 1\n O O13 1 0.4737 0.2338 0.2193 1\n O O14 1 0.5263 0.7338 0.2807 1\n O O15 1 0.4924 0.9135 0.4914 1\n O O16 1 0.5558 0.8883 0.9431 1\n O O17 1 0.9442 0.1117 0.4431 1\n O O18 1 0.5076 0.4135 0.0086 1\n O O19 1 0.0558 0.6117 0.0569 1\n", + "output": "data_image0\n_chemical_formula_structural N8O12Rn\n_chemical_formula_sum \"N8 O12 Rn1\"\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1.0000 0.0987 0.6412 0.6260 1.0000\n N N2 1.0000 0.5987 0.8588 0.3740 1.0000\n N N3 1.0000 0.4013 0.3588 0.1260 1.0000\n N N4 1.0000 0.9280 0.9986 0.3440 1.0000\n N N5 1.0000 0.9013 0.1412 0.8740 1.0000\n N N6 1.0000 0.4280 0.5014 0.6560 1.0000\n N N7 1.0000 0.0720 0.4986 0.1560 1.0000\n N N8 1.0000 0.5720 0.0014 0.8440 1.0000\n O O1 1.0000 0.0263 0.7662 0.7193 1.0000\n O O2 1.0000 0.0076 0.0865 0.9914 1.0000\n O O3 1.0000 0.9737 0.2662 0.7807 1.0000\n O O4 1.0000 0.4442 0.3883 0.5569 1.0000\n O O5 1.0000 0.9924 0.5865 0.5086 1.0000\n O O6 1.0000 0.4737 0.2338 0.2193 1.0000\n O O7 1.0000 0.5263 0.7338 0.2807 1.0000\n O O8 1.0000 0.4924 0.9135 0.4914 1.0000\n O O9 1.0000 0.5558 0.8883 0.9431 1.0000\n O O10 1.0000 0.9442 0.1117 0.4431 1.0000\n O O11 1.0000 0.5076 0.4135 0.0086 1.0000\n O O12 1.0000 0.0558 0.6117 0.0569 1.0000\n Rn Rn1 1.0000 0.6373 0.0445 0.8337 1.0000\n" + }, + { + "action_prompt": "Insert In between atoms at indices 9 and 4 that are 2.2200 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_K2RbBiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbBiSe3\n_chemical_formula_sum 'K8 Rb4 Bi4 Se12'\n_cell_volume 1027.9189\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1807 0.6807 0.8193 1\n K K1 1 0.6807 0.8193 0.1807 1\n K K2 1 0.8193 0.1807 0.6807 1\n K K3 1 0.3193 0.3193 0.3193 1\n K K4 1 0.6865 0.1865 0.3135 1\n K K5 1 0.1865 0.3135 0.6865 1\n K K6 1 0.3135 0.6865 0.1865 1\n K K7 1 0.8135 0.8135 0.8135 1\n Rb Rb8 1 0.9282 0.4282 0.0718 1\n Rb Rb9 1 0.4282 0.0718 0.9282 1\n Rb Rb10 1 0.0718 0.9282 0.4282 1\n Rb Rb11 1 0.5718 0.5718 0.5718 1\n Bi Bi12 1 0.4681 0.9681 0.5319 1\n Bi Bi13 1 0.9681 0.5319 0.4681 1\n Bi Bi14 1 0.5319 0.4681 0.9681 1\n Bi Bi15 1 0.0319 0.0319 0.0319 1\n Se Se16 1 0.0028 0.7768 0.1058 1\n Se Se17 1 0.8942 0.5028 0.7232 1\n Se Se18 1 0.2768 0.3942 0.9972 1\n Se Se19 1 0.5028 0.7232 0.8942 1\n Se Se20 1 0.3942 0.9972 0.2768 1\n Se Se21 1 0.7768 0.1058 0.0028 1\n Se Se22 1 0.9972 0.2768 0.3942 1\n Se Se23 1 0.1058 0.0028 0.7768 1\n Se Se24 1 0.7232 0.8942 0.5028 1\n Se Se25 1 0.4972 0.2232 0.6058 1\n Se Se26 1 0.6058 0.4972 0.2232 1\n Se Se27 1 0.2232 0.6058 0.4972 1\n", + "output": "data_image0\n_chemical_formula_structural K8Rb4Bi4Se12In\n_chemical_formula_sum \"K8 Rb4 Bi4 Se12 In1\"\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1807 0.6807 0.8193 1.0000\n K K2 1.0000 0.6807 0.8193 0.1807 1.0000\n K K3 1.0000 0.8193 0.1807 0.6807 1.0000\n K K4 1.0000 0.3193 0.3193 0.3193 1.0000\n K K5 1.0000 0.6865 0.1865 0.3135 1.0000\n K K6 1.0000 0.1865 0.3135 0.6865 1.0000\n K K7 1.0000 0.3135 0.6865 0.1865 1.0000\n K K8 1.0000 0.8135 0.8135 0.8135 1.0000\n Rb Rb1 1.0000 0.9282 0.4282 0.0718 1.0000\n Rb Rb2 1.0000 0.4282 0.0718 0.9282 1.0000\n Rb Rb3 1.0000 0.0718 0.9282 0.4282 1.0000\n Rb Rb4 1.0000 0.5718 0.5718 0.5718 1.0000\n Bi Bi1 1.0000 0.4681 0.9681 0.5319 1.0000\n Bi Bi2 1.0000 0.9681 0.5319 0.4681 1.0000\n Bi Bi3 1.0000 0.5319 0.4681 0.9681 1.0000\n Bi Bi4 1.0000 0.0319 0.0319 0.0319 1.0000\n Se Se1 1.0000 0.0028 0.7768 0.1058 1.0000\n Se Se2 1.0000 0.8942 0.5028 0.7232 1.0000\n Se Se3 1.0000 0.2768 0.3942 0.9972 1.0000\n Se Se4 1.0000 0.5028 0.7232 0.8942 1.0000\n Se Se5 1.0000 0.3942 0.9972 0.2768 1.0000\n Se Se6 1.0000 0.7768 0.1058 0.0028 1.0000\n Se Se7 1.0000 0.9972 0.2768 0.3942 1.0000\n Se Se8 1.0000 0.1058 0.0028 0.7768 1.0000\n Se Se9 1.0000 0.7232 0.8942 0.5028 1.0000\n Se Se10 1.0000 0.4972 0.2232 0.6058 1.0000\n Se Se11 1.0000 0.6058 0.4972 0.2232 1.0000\n Se Se12 1.0000 0.2232 0.6058 0.4972 1.0000\n In In1 1.0000 0.5121 0.1090 0.7287 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 19 and 13 that are 7.0200 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_CsNb(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNb(BO3)2\n_chemical_formula_sum 'Cs2 Nb2 B4 O12'\n_cell_volume 309.9473\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.4683 0.5000 0.7252 1\n Cs Cs1 1 0.5317 0.0000 0.2252 1\n Nb Nb2 1 0.1160 0.5000 0.3332 1\n Nb Nb3 1 0.8840 0.0000 0.8332 1\n B B4 1 0.9893 0.6632 0.0451 1\n B B5 1 0.0107 0.8368 0.5451 1\n B B6 1 0.0107 0.1632 0.5451 1\n B B7 1 0.9893 0.3368 0.0451 1\n O O8 1 0.9371 0.8084 0.9677 1\n O O9 1 0.0629 0.6916 0.4677 1\n O O10 1 0.0629 0.3084 0.4677 1\n O O11 1 0.9371 0.1916 0.9677 1\n O O12 1 0.9430 0.8224 0.6796 1\n O O13 1 0.0570 0.6776 0.1796 1\n O O14 1 0.0570 0.3224 0.1796 1\n O O15 1 0.9430 0.1776 0.6796 1\n O O16 1 0.4420 0.0000 0.8336 1\n O O17 1 0.5580 0.5000 0.3336 1\n O O18 1 0.0333 0.0000 0.4796 1\n O O19 1 0.9667 0.5000 0.9796 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Nb2B4O12Bk\n_chemical_formula_sum \"Cs2 Nb2 B4 O12 Bk1\"\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.4683 0.5000 0.7252 1.0000\n Cs Cs2 1.0000 0.5317 0.0000 0.2252 1.0000\n Nb Nb1 1.0000 0.1160 0.5000 0.3332 1.0000\n Nb Nb2 1.0000 0.8840 0.0000 0.8332 1.0000\n B B1 1.0000 0.9893 0.6632 0.0451 1.0000\n B B2 1.0000 0.0107 0.8368 0.5451 1.0000\n B B3 1.0000 0.0107 0.1632 0.5451 1.0000\n B B4 1.0000 0.9893 0.3368 0.0451 1.0000\n O O1 1.0000 0.9371 0.8084 0.9677 1.0000\n O O2 1.0000 0.0629 0.6916 0.4677 1.0000\n O O3 1.0000 0.0629 0.3084 0.4677 1.0000\n O O4 1.0000 0.9371 0.1916 0.9677 1.0000\n O O5 1.0000 0.9430 0.8224 0.6796 1.0000\n O O6 1.0000 0.0570 0.6776 0.1796 1.0000\n O O7 1.0000 0.0570 0.3224 0.1796 1.0000\n O O8 1.0000 0.9430 0.1776 0.6796 1.0000\n O O9 1.0000 0.4420 0.0000 0.8336 1.0000\n O O10 1.0000 0.5580 0.5000 0.3336 1.0000\n O O11 1.0000 0.0333 0.0000 0.4796 1.0000\n O O12 1.0000 0.9667 0.5000 0.9796 1.0000\n Bk Bk1 1.0000 0.2448 0.6409 0.3448 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 13 and 15 that are 1.5300 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_MoH4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoH4O5\n_chemical_formula_sum 'Mo2 H8 O10'\n_cell_volume 225.2204\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.6966 0.5600 0.4850 1\n Mo Mo1 1 0.1966 0.4400 0.5150 1\n H H2 1 0.0542 0.1268 0.0520 1\n H H3 1 0.5542 0.8732 0.9480 1\n H H4 1 0.7240 0.1035 0.3023 1\n H H5 1 0.2240 0.8965 0.6977 1\n H H6 1 0.9272 0.8547 0.0577 1\n H H7 1 0.8350 0.3010 0.8510 1\n H H8 1 0.4272 0.1453 0.9423 1\n H H9 1 0.3350 0.6990 0.1490 1\n O O10 1 0.9867 0.4935 0.5135 1\n O O11 1 0.4867 0.5065 0.4865 1\n O O12 1 0.9723 0.0454 0.9684 1\n O O13 1 0.4723 0.9546 0.0316 1\n O O14 1 0.7176 0.0230 0.4563 1\n O O15 1 0.2176 0.9770 0.5437 1\n O O16 1 0.7586 0.5637 0.2226 1\n O O17 1 0.7385 0.4193 0.7773 1\n O O18 1 0.2586 0.4363 0.7774 1\n O O19 1 0.2385 0.5807 0.2227 1\n", + "output": "data_image0\n_chemical_formula_structural Mo2H8O10Ra\n_chemical_formula_sum \"Mo2 H8 O10 Ra1\"\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.6966 0.5600 0.4850 1.0000\n Mo Mo2 1.0000 0.1966 0.4400 0.5150 1.0000\n H H1 1.0000 0.0542 0.1268 0.0520 1.0000\n H H2 1.0000 0.5542 0.8732 0.9480 1.0000\n H H3 1.0000 0.7240 0.1035 0.3023 1.0000\n H H4 1.0000 0.2240 0.8965 0.6977 1.0000\n H H5 1.0000 0.9272 0.8547 0.0577 1.0000\n H H6 1.0000 0.8350 0.3010 0.8510 1.0000\n H H7 1.0000 0.4272 0.1453 0.9423 1.0000\n H H8 1.0000 0.3350 0.6990 0.1490 1.0000\n O O1 1.0000 0.9867 0.4935 0.5135 1.0000\n O O2 1.0000 0.4867 0.5065 0.4865 1.0000\n O O3 1.0000 0.9723 0.0454 0.9684 1.0000\n O O4 1.0000 0.4723 0.9546 0.0316 1.0000\n O O5 1.0000 0.7176 0.0230 0.4563 1.0000\n O O6 1.0000 0.2176 0.9770 0.5437 1.0000\n O O7 1.0000 0.7586 0.5637 0.2226 1.0000\n O O8 1.0000 0.7385 0.4193 0.7773 1.0000\n O O9 1.0000 0.2586 0.4363 0.7774 1.0000\n O O10 1.0000 0.2385 0.5807 0.2227 1.0000\n Ra Ra1 1.0000 0.3732 0.9633 0.2308 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 5 and 18 that are 9.6800 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti3H2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3H2O7\n_chemical_formula_sum 'Ti6 H4 O14'\n_cell_volume 670.0808\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2353 0.2345 0.7691 1\n Ti Ti1 1 0.7655 0.7647 0.2309 1\n Ti Ti2 1 0.2173 0.2204 0.4674 1\n Ti Ti3 1 0.7796 0.7827 0.5326 1\n Ti Ti4 1 0.1848 0.1883 0.1429 1\n Ti Ti5 1 0.8117 0.8152 0.8571 1\n H H6 1 0.9767 0.3368 0.4022 1\n H H7 1 0.6632 0.0233 0.5978 1\n H H8 1 0.2758 0.2849 0.9570 1\n H H9 1 0.7151 0.7242 0.0430 1\n O O10 1 0.2113 0.2139 0.9451 1\n O O11 1 0.7861 0.7887 0.0549 1\n O O12 1 0.1967 0.2011 0.6505 1\n O O13 1 0.7989 0.8033 0.3495 1\n O O14 1 0.1334 0.2227 0.3639 1\n O O15 1 0.7773 0.8666 0.6361 1\n O O16 1 0.1400 0.1475 0.1265 1\n O O17 1 0.8525 0.8600 0.8735 1\n O O18 1 0.2886 0.2937 0.8561 1\n O O19 1 0.7063 0.7114 0.1439 1\n O O20 1 0.2626 0.2749 0.5517 1\n O O21 1 0.7251 0.7374 0.4483 1\n O O22 1 0.2500 0.2520 0.2609 1\n O O23 1 0.7480 0.7500 0.7391 1\n", + "output": "data_image0\n_chemical_formula_structural Ti6H4O14Rf\n_chemical_formula_sum \"Ti6 H4 O14 Rf1\"\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.2353 0.2345 0.7691 1.0000\n Ti Ti2 1.0000 0.7655 0.7647 0.2309 1.0000\n Ti Ti3 1.0000 0.2173 0.2204 0.4674 1.0000\n Ti Ti4 1.0000 0.7796 0.7827 0.5326 1.0000\n Ti Ti5 1.0000 0.1848 0.1883 0.1429 1.0000\n Ti Ti6 1.0000 0.8117 0.8152 0.8571 1.0000\n H H1 1.0000 0.9767 0.3368 0.4022 1.0000\n H H2 1.0000 0.6632 0.0233 0.5978 1.0000\n H H3 1.0000 0.2758 0.2849 0.9570 1.0000\n H H4 1.0000 0.7151 0.7242 0.0430 1.0000\n O O1 1.0000 0.2113 0.2139 0.9451 1.0000\n O O2 1.0000 0.7861 0.7887 0.0549 1.0000\n O O3 1.0000 0.1967 0.2011 0.6505 1.0000\n O O4 1.0000 0.7989 0.8033 0.3495 1.0000\n O O5 1.0000 0.1334 0.2227 0.3639 1.0000\n O O6 1.0000 0.7773 0.8666 0.6361 1.0000\n O O7 1.0000 0.1400 0.1475 0.1265 1.0000\n O O8 1.0000 0.8525 0.8600 0.8735 1.0000\n O O9 1.0000 0.2886 0.2937 0.8561 1.0000\n O O10 1.0000 0.7063 0.7114 0.1439 1.0000\n O O11 1.0000 0.2626 0.2749 0.5517 1.0000\n O O12 1.0000 0.7251 0.7374 0.4483 1.0000\n O O13 1.0000 0.2500 0.2520 0.2609 1.0000\n O O14 1.0000 0.7480 0.7500 0.7391 1.0000\n Rf Rf1 1.0000 0.5516 0.5559 0.8566 1.0000\n" + }, + { + "action_prompt": "Insert F between atoms at indices 13 and 8 that are 4.6200 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_In3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In3Ir\n_chemical_formula_sum 'In12 Ir4'\n_cell_volume 360.9804\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8502 0.8502 0.2570 1\n In In1 1 0.6498 0.3502 0.7570 1\n In In2 1 0.6498 0.3502 0.2430 1\n In In3 1 0.5000 1.0000 0.0000 1\n In In4 1 0.3502 0.6498 0.2430 1\n In In5 1 0.3502 0.6498 0.7570 1\n In In6 1 -0.0000 0.5000 -0.0000 1\n In In7 1 0.1498 0.1498 0.2570 1\n In In8 1 0.1498 0.1498 0.7430 1\n In In9 1 0.5000 1.0000 0.5000 1\n In In10 1 0.8502 0.8502 0.7430 1\n In In11 1 -0.0000 0.5000 0.5000 1\n Ir Ir12 1 0.6578 0.6578 -0.0000 1\n Ir Ir13 1 0.1578 0.8422 0.5000 1\n Ir Ir14 1 0.8422 0.1578 0.5000 1\n Ir Ir15 1 0.3422 0.3422 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural In12Ir4F\n_chemical_formula_sum \"In12 Ir4 F1\"\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8502 0.8502 0.2570 1.0000\n In In2 1.0000 0.6498 0.3502 0.7570 1.0000\n In In3 1.0000 0.6498 0.3502 0.2430 1.0000\n In In4 1.0000 0.5000 1.0000 1e-06 1.0000\n In In5 1.0000 0.3502 0.6498 0.2430 1.0000\n In In6 1.0000 0.3502 0.6498 0.7570 1.0000\n In In7 1.0000 0.0000 0.5000 0.0000 1.0000\n In In8 1.0000 0.1498 0.1498 0.2570 1.0000\n In In9 1.0000 0.1498 0.1498 0.7430 1.0000\n In In10 1.0000 0.5000 1.0000 0.5000 1.0000\n In In11 1.0000 0.8502 0.8502 0.7430 1.0000\n In In12 1.0000 0.0000 0.5000 0.5000 1.0000\n Ir Ir1 1.0000 0.6578 0.6578 0.0000 1.0000\n Ir Ir2 1.0000 0.1578 0.8422 0.5000 1.0000\n Ir Ir3 1.0000 0.8422 0.1578 0.5000 1.0000\n Ir Ir4 1.0000 0.3422 0.3422 0.0000 1.0000\n F F1 1.0000 0.1506 0.2257 0.7163 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 17 and 1 that are 4.3100 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 350.4452\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2493 0.4926 0.2490 1\n Bi Bi1 1 0.5074 0.2493 0.7510 1\n Bi Bi2 1 0.7507 0.5074 0.2490 1\n Bi Bi3 1 0.7493 0.0074 0.2490 1\n Bi Bi4 1 0.2507 0.9926 0.2490 1\n Bi Bi5 1 0.0074 0.2507 0.7510 1\n Bi Bi6 1 0.9926 0.7493 0.7510 1\n Bi Bi7 1 0.4926 0.7507 0.7510 1\n O O8 1 0.2515 0.7515 0.0000 1\n O O9 1 0.2447 0.2553 0.5000 1\n O O10 1 0.7485 0.2485 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.7553 0.7447 0.5000 1\n O O13 1 0.2485 0.2515 0.0000 1\n O O14 1 0.0000 0.0000 0.5000 1\n O O15 1 0.7447 0.2447 0.5000 1\n O O16 1 0.2553 0.7553 0.5000 1\n O O17 1 0.7515 0.7485 0.0000 1\n O O18 1 0.0000 0.5000 0.0000 1\n O O19 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Bi8O12No\n_chemical_formula_sum \"Bi8 O12 No1\"\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2493 0.4926 0.2490 1.0000\n Bi Bi2 1.0000 0.5074 0.2493 0.7510 1.0000\n Bi Bi3 1.0000 0.7507 0.5074 0.2490 1.0000\n Bi Bi4 1.0000 0.7493 0.0074 0.2490 1.0000\n Bi Bi5 1.0000 0.2507 0.9926 0.2490 1.0000\n Bi Bi6 1.0000 0.0074 0.2507 0.7510 1.0000\n Bi Bi7 1.0000 0.9926 0.7493 0.7510 1.0000\n Bi Bi8 1.0000 0.4926 0.7507 0.7510 1.0000\n O O1 1.0000 0.2515 0.7515 0.0000 1.0000\n O O2 1.0000 0.2447 0.2553 0.5000 1.0000\n O O3 1.0000 0.7485 0.2485 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.0000 1.0000\n O O5 1.0000 0.7553 0.7447 0.5000 1.0000\n O O6 1.0000 0.2485 0.2515 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.5000 1.0000\n O O8 1.0000 0.7447 0.2447 0.5000 1.0000\n O O9 1.0000 0.2553 0.7553 0.5000 1.0000\n O O10 1.0000 0.7515 0.7485 0.0000 1.0000\n O O11 1.0000 0.0000 0.5000 0.0000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n No No1 1.0000 0.5784 0.3946 0.5325 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 37 and 26 that are 4.8800 Å from 37 in the cif file.", + "input": "# generated using pymatgen\ndata_C2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2SeN2\n_chemical_formula_sum 'C16 Se8 N16'\n_cell_volume 794.1324\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.7272 0.6930 0.3629 1\n C C1 1 0.4087 0.1074 0.8882 1\n C C2 1 0.2272 0.3070 0.1371 1\n C C3 1 0.2728 0.3070 0.6371 1\n C C4 1 0.7272 0.1930 0.1371 1\n C C5 1 0.5913 0.3926 0.3882 1\n C C6 1 0.9087 0.3926 0.8882 1\n C C7 1 0.0913 0.6074 0.1118 1\n C C8 1 0.4087 0.6074 0.6118 1\n C C9 1 0.0913 0.1074 0.3882 1\n C C10 1 0.9087 0.8926 0.6118 1\n C C11 1 0.7728 0.1930 0.6371 1\n C C12 1 0.2272 0.8070 0.3629 1\n C C13 1 0.5913 0.8926 0.1118 1\n C C14 1 0.7728 0.6930 0.8629 1\n C C15 1 0.2728 0.8070 0.8629 1\n Se Se16 1 0.3347 0.5129 0.1276 1\n Se Se17 1 0.6653 0.4872 0.8724 1\n Se Se18 1 0.1653 0.0129 0.8724 1\n Se Se19 1 0.3347 0.0129 0.3724 1\n Se Se20 1 0.6653 0.9871 0.6276 1\n Se Se21 1 0.8347 0.9871 0.1276 1\n Se Se22 1 0.1653 0.5129 0.6276 1\n Se Se23 1 0.8347 0.4872 0.3724 1\n N N24 1 0.1643 0.1772 0.1399 1\n N N25 1 0.3357 0.1772 0.6399 1\n N N26 1 0.1643 0.6772 0.3601 1\n N N27 1 0.8357 0.8228 0.8601 1\n N N28 1 0.9473 0.1784 0.4003 1\n N N29 1 0.0527 0.8216 0.5997 1\n N N30 1 0.5527 0.1784 0.9003 1\n N N31 1 0.8357 0.3228 0.6399 1\n N N32 1 0.5527 0.6784 0.5997 1\n N N33 1 0.6643 0.8228 0.3601 1\n N N34 1 0.0527 0.3216 0.9003 1\n N N35 1 0.4473 0.8216 0.0997 1\n N N36 1 0.6643 0.3228 0.1399 1\n N N37 1 0.3357 0.6772 0.8601 1\n N N38 1 0.4473 0.3216 0.4003 1\n N N39 1 0.9473 0.6784 0.0997 1\n", + "output": "data_image0\n_chemical_formula_structural C16Se8N16U\n_chemical_formula_sum \"C16 Se8 N16 U1\"\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.7272 0.6930 0.3629 1.0000\n C C2 1.0000 0.4087 0.1074 0.8882 1.0000\n C C3 1.0000 0.2272 0.3070 0.1371 1.0000\n C C4 1.0000 0.2728 0.3070 0.6371 1.0000\n C C5 1.0000 0.7272 0.1930 0.1371 1.0000\n C C6 1.0000 0.5913 0.3926 0.3882 1.0000\n C C7 1.0000 0.9087 0.3926 0.8882 1.0000\n C C8 1.0000 0.0913 0.6074 0.1118 1.0000\n C C9 1.0000 0.4087 0.6074 0.6118 1.0000\n C C10 1.0000 0.0913 0.1074 0.3882 1.0000\n C C11 1.0000 0.9087 0.8926 0.6118 1.0000\n C C12 1.0000 0.7728 0.1930 0.6371 1.0000\n C C13 1.0000 0.2272 0.8070 0.3629 1.0000\n C C14 1.0000 0.5913 0.8926 0.1118 1.0000\n C C15 1.0000 0.7728 0.6930 0.8629 1.0000\n C C16 1.0000 0.2728 0.8070 0.8629 1.0000\n Se Se1 1.0000 0.3347 0.5128 0.1276 1.0000\n Se Se2 1.0000 0.6653 0.4871 0.8724 1.0000\n Se Se3 1.0000 0.1653 0.0128 0.8724 1.0000\n Se Se4 1.0000 0.3347 0.0128 0.3724 1.0000\n Se Se5 1.0000 0.6653 0.9871 0.6276 1.0000\n Se Se6 1.0000 0.8347 0.9871 0.1276 1.0000\n Se Se7 1.0000 0.1653 0.5128 0.6276 1.0000\n Se Se8 1.0000 0.8347 0.4871 0.3724 1.0000\n N N1 1.0000 0.1643 0.1772 0.1399 1.0000\n N N2 1.0000 0.3357 0.1772 0.6399 1.0000\n N N3 1.0000 0.1643 0.6772 0.3601 1.0000\n N N4 1.0000 0.8357 0.8228 0.8601 1.0000\n N N5 1.0000 0.9473 0.1784 0.4003 1.0000\n N N6 1.0000 0.0527 0.8216 0.5997 1.0000\n N N7 1.0000 0.5527 0.1784 0.9003 1.0000\n N N8 1.0000 0.8357 0.3228 0.6399 1.0000\n N N9 1.0000 0.5527 0.6784 0.5997 1.0000\n N N10 1.0000 0.6643 0.8228 0.3601 1.0000\n N N11 1.0000 0.0527 0.3216 0.9003 1.0000\n N N12 1.0000 0.4473 0.8216 0.0997 1.0000\n N N13 1.0000 0.6643 0.3228 0.1399 1.0000\n N N14 1.0000 0.3357 0.6772 0.8601 1.0000\n N N15 1.0000 0.4473 0.3216 0.4003 1.0000\n N N16 1.0000 0.9473 0.6784 0.0997 1.0000\n U U1 1.0000 0.2160 0.6772 0.5109 1.0000\n" + }, + { + "action_prompt": "Insert Rb between atoms at indices 19 and 14 that are 6.5100 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Lu6CuTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6CuTe2\n_chemical_formula_sum 'Lu24 Cu4 Te8'\n_cell_volume 943.8160\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.7500 0.9400 0.6414 1\n Lu Lu1 1 0.2500 0.3803 0.4757 1\n Lu Lu2 1 0.2500 0.1197 0.9757 1\n Lu Lu3 1 0.2500 0.3094 0.1086 1\n Lu Lu4 1 0.7500 0.2369 0.2319 1\n Lu Lu5 1 0.2500 0.7631 0.7681 1\n Lu Lu6 1 0.7500 0.6906 0.8914 1\n Lu Lu7 1 0.2500 0.0297 0.1545 1\n Lu Lu8 1 0.7500 0.1123 0.4937 1\n Lu Lu9 1 0.2500 0.4703 0.6545 1\n Lu Lu10 1 0.7500 0.8803 0.0243 1\n Lu Lu11 1 0.7500 0.5600 0.1414 1\n Lu Lu12 1 0.7500 0.8094 0.3914 1\n Lu Lu13 1 0.7500 0.6197 0.5243 1\n Lu Lu14 1 0.2500 0.4400 0.8586 1\n Lu Lu15 1 0.2500 0.0600 0.3586 1\n Lu Lu16 1 0.2500 0.1906 0.6086 1\n Lu Lu17 1 0.2500 0.7369 0.2681 1\n Lu Lu18 1 0.7500 0.3877 0.9937 1\n Lu Lu19 1 0.7500 0.5297 0.3455 1\n Lu Lu20 1 0.2500 0.6123 0.0063 1\n Lu Lu21 1 0.7500 0.2631 0.7319 1\n Lu Lu22 1 0.7500 0.9703 0.8455 1\n Lu Lu23 1 0.2500 0.8877 0.5063 1\n Cu Cu24 1 0.7500 0.1362 0.0767 1\n Cu Cu25 1 0.2500 0.6362 0.4233 1\n Cu Cu26 1 0.2500 0.8638 0.9233 1\n Cu Cu27 1 0.7500 0.3638 0.5767 1\n Te Te28 1 0.2500 0.7331 0.6258 1\n Te Te29 1 0.7500 0.2669 0.3742 1\n Te Te30 1 0.2500 0.0459 0.7387 1\n Te Te31 1 0.2500 0.4541 0.2387 1\n Te Te32 1 0.7500 0.2331 0.8742 1\n Te Te33 1 0.7500 0.5459 0.7613 1\n Te Te34 1 0.2500 0.7669 0.1258 1\n Te Te35 1 0.7500 0.9541 0.2613 1\n", + "output": "data_image0\n_chemical_formula_structural Lu24Cu4Te8Rb\n_chemical_formula_sum \"Lu24 Cu4 Te8 Rb1\"\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.7500 0.9400 0.6414 1.0000\n Lu Lu2 1.0000 0.2500 0.3803 0.4757 1.0000\n Lu Lu3 1.0000 0.2500 0.1197 0.9757 1.0000\n Lu Lu4 1.0000 0.2500 0.3094 0.1086 1.0000\n Lu Lu5 1.0000 0.7500 0.2369 0.2319 1.0000\n Lu Lu6 1.0000 0.2500 0.7631 0.7681 1.0000\n Lu Lu7 1.0000 0.7500 0.6906 0.8914 1.0000\n Lu Lu8 1.0000 0.2500 0.0297 0.1545 1.0000\n Lu Lu9 1.0000 0.7500 0.1123 0.4937 1.0000\n Lu Lu10 1.0000 0.2500 0.4703 0.6545 1.0000\n Lu Lu11 1.0000 0.7500 0.8803 0.0243 1.0000\n Lu Lu12 1.0000 0.7500 0.5600 0.1414 1.0000\n Lu Lu13 1.0000 0.7500 0.8094 0.3914 1.0000\n Lu Lu14 1.0000 0.7500 0.6197 0.5243 1.0000\n Lu Lu15 1.0000 0.2500 0.4400 0.8586 1.0000\n Lu Lu16 1.0000 0.2500 0.0600 0.3586 1.0000\n Lu Lu17 1.0000 0.2500 0.1906 0.6086 1.0000\n Lu Lu18 1.0000 0.2500 0.7369 0.2681 1.0000\n Lu Lu19 1.0000 0.7500 0.3877 0.9937 1.0000\n Lu Lu20 1.0000 0.7500 0.5297 0.3455 1.0000\n Lu Lu21 1.0000 0.2500 0.6123 0.0063 1.0000\n Lu Lu22 1.0000 0.7500 0.2631 0.7319 1.0000\n Lu Lu23 1.0000 0.7500 0.9703 0.8455 1.0000\n Lu Lu24 1.0000 0.2500 0.8877 0.5063 1.0000\n Cu Cu1 1.0000 0.7500 0.1362 0.0767 1.0000\n Cu Cu2 1.0000 0.2500 0.6362 0.4233 1.0000\n Cu Cu3 1.0000 0.2500 0.8638 0.9233 1.0000\n Cu Cu4 1.0000 0.7500 0.3638 0.5767 1.0000\n Te Te1 1.0000 0.2500 0.7331 0.6258 1.0000\n Te Te2 1.0000 0.7500 0.2669 0.3742 1.0000\n Te Te3 1.0000 0.2500 0.0459 0.7387 1.0000\n Te Te4 1.0000 0.2500 0.4541 0.2387 1.0000\n Te Te5 1.0000 0.7500 0.2331 0.8742 1.0000\n Te Te6 1.0000 0.7500 0.5459 0.7613 1.0000\n Te Te7 1.0000 0.2500 0.7669 0.1258 1.0000\n Te Te8 1.0000 0.7500 0.9541 0.2613 1.0000\n Rb Rb1 1.0000 0.4563 0.4770 0.6469 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 9 and 6 that are 7.0900 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_H3CSClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3CSClO\n_chemical_formula_sum 'H12 C4 S4 Cl4 O4'\n_cell_volume 412.4601\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.2292 0.9956 0.5755 1\n H H1 1 0.2708 0.9956 0.0755 1\n H H2 1 0.7708 0.0044 0.4245 1\n H H3 1 0.7292 0.0044 0.9245 1\n H H4 1 0.0371 0.1634 0.5456 1\n H H5 1 0.4629 0.1634 0.0456 1\n H H6 1 0.9629 0.8366 0.4544 1\n H H7 1 0.5371 0.8366 0.9544 1\n H H8 1 0.2035 0.3182 0.5856 1\n H H9 1 0.2965 0.3182 0.0856 1\n H H10 1 0.7965 0.6818 0.4144 1\n H H11 1 0.7035 0.6818 0.9144 1\n C C12 1 0.1493 0.1169 0.6052 1\n C C13 1 0.3507 0.1169 0.1052 1\n C C14 1 0.8507 0.8831 0.3948 1\n C C15 1 0.6493 0.8831 0.8948 1\n S S16 1 0.1091 0.9057 0.8026 1\n S S17 1 0.3909 0.9057 0.3026 1\n S S18 1 0.8909 0.0943 0.1974 1\n S S19 1 0.6091 0.0943 0.6974 1\n Cl Cl20 1 0.0163 0.5373 0.7985 1\n Cl Cl21 1 0.4837 0.5373 0.2985 1\n Cl Cl22 1 0.9837 0.4627 0.2015 1\n Cl Cl23 1 0.5163 0.4627 0.7015 1\n O O24 1 0.2632 0.8235 0.8791 1\n O O25 1 0.2368 0.8235 0.3791 1\n O O26 1 0.7368 0.1765 0.1209 1\n O O27 1 0.7632 0.1765 0.6209 1\n", + "output": "data_image0\n_chemical_formula_structural H12C4S4Cl4O4Ho\n_chemical_formula_sum \"H12 C4 S4 Cl4 O4 Ho1\"\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.2292 0.9956 0.5755 1.0000\n H H2 1.0000 0.2708 0.9956 0.0755 1.0000\n H H3 1.0000 0.7708 0.0044 0.4245 1.0000\n H H4 1.0000 0.7292 0.0044 0.9245 1.0000\n H H5 1.0000 0.0371 0.1634 0.5456 1.0000\n H H6 1.0000 0.4629 0.1634 0.0456 1.0000\n H H7 1.0000 0.9629 0.8366 0.4544 1.0000\n H H8 1.0000 0.5371 0.8366 0.9544 1.0000\n H H9 1.0000 0.2035 0.3182 0.5856 1.0000\n H H10 1.0000 0.2965 0.3182 0.0856 1.0000\n H H11 1.0000 0.7965 0.6818 0.4144 1.0000\n H H12 1.0000 0.7035 0.6818 0.9144 1.0000\n C C1 1.0000 0.1493 0.1169 0.6052 1.0000\n C C2 1.0000 0.3507 0.1169 0.1052 1.0000\n C C3 1.0000 0.8507 0.8831 0.3948 1.0000\n C C4 1.0000 0.6493 0.8831 0.8948 1.0000\n S S1 1.0000 0.1091 0.9057 0.8026 1.0000\n S S2 1.0000 0.3909 0.9057 0.3026 1.0000\n S S3 1.0000 0.8909 0.0943 0.1974 1.0000\n S S4 1.0000 0.6091 0.0943 0.6974 1.0000\n Cl Cl1 1.0000 0.0163 0.5373 0.7985 1.0000\n Cl Cl2 1.0000 0.4837 0.5373 0.2985 1.0000\n Cl Cl3 1.0000 0.9837 0.4627 0.2015 1.0000\n Cl Cl4 1.0000 0.5163 0.4627 0.7015 1.0000\n O O1 1.0000 0.2632 0.8235 0.8791 1.0000\n O O2 1.0000 0.2368 0.8235 0.3791 1.0000\n O O3 1.0000 0.7368 0.1765 0.1209 1.0000\n O O4 1.0000 0.7632 0.1765 0.6209 1.0000\n Ho Ho1 1.0000 0.8774 0.7701 0.4071 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 0 and 13 that are 2.9600 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_TbGa2Co3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2Co3\n_chemical_formula_sum 'Tb3 Ga6 Co9'\n_cell_volume 267.7673\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.6667 0.3333 0.5000 1\n Tb Tb1 1 0.3333 0.6667 0.5000 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Ga Ga3 1 0.6841 0.6841 0.5000 1\n Ga Ga4 1 0.3159 0.0000 0.5000 1\n Ga Ga5 1 0.0000 0.3159 0.5000 1\n Ga Ga6 1 0.3159 0.3159 0.5000 1\n Ga Ga7 1 0.6841 0.0000 0.5000 1\n Ga Ga8 1 0.0000 0.6841 0.5000 1\n Co Co9 1 0.8167 0.1833 0.0000 1\n Co Co10 1 0.8167 0.6335 0.0000 1\n Co Co11 1 0.3665 0.1833 0.0000 1\n Co Co12 1 0.1833 0.8167 0.0000 1\n Co Co13 1 0.6335 0.8167 0.0000 1\n Co Co14 1 0.1833 0.3665 0.0000 1\n Co Co15 1 0.5000 0.5000 0.0000 1\n Co Co16 1 0.5000 0.0000 0.0000 1\n Co Co17 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Tb3Ga6Co10\n_chemical_formula_sum \"Tb3 Ga6 Co10\"\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.6667 0.3333 0.5000 1.0000\n Tb Tb2 1.0000 0.3333 0.6667 0.5000 1.0000\n Tb Tb3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.6841 0.6841 0.5000 1.0000\n Ga Ga2 1.0000 0.3159 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.0000 0.3159 0.5000 1.0000\n Ga Ga4 1.0000 0.3159 0.3159 0.5000 1.0000\n Ga Ga5 1.0000 0.6841 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.0000 0.6841 0.5000 1.0000\n Co Co1 1.0000 0.8167 0.1833 0.0000 1.0000\n Co Co2 1.0000 0.8167 0.6335 0.0000 1.0000\n Co Co3 1.0000 0.3665 0.1833 0.0000 1.0000\n Co Co4 1.0000 0.1833 0.8167 0.0000 1.0000\n Co Co5 1.0000 0.6335 0.8167 0.0000 1.0000\n Co Co6 1.0000 0.1833 0.3665 0.0000 1.0000\n Co Co7 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co9 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co10 1.0000 0.6466 0.6258 0.1975 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 16 and 14 that are 2.4500 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_In2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2O3\n_chemical_formula_sum 'In8 O12'\n_cell_volume 242.9085\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7500 0.2344 0.5483 1\n In In1 1 0.7500 0.7344 0.9517 1\n In In2 1 0.7500 0.3262 0.3050 1\n In In3 1 0.2500 0.1738 0.8050 1\n In In4 1 0.2500 0.7656 0.4517 1\n In In5 1 0.2500 0.2656 0.0483 1\n In In6 1 0.2500 0.6738 0.6950 1\n In In7 1 0.7500 0.8262 0.1950 1\n O O8 1 0.7500 0.4792 0.0992 1\n O O9 1 0.7500 0.6202 0.5674 1\n O O10 1 0.7500 0.3503 0.7216 1\n O O11 1 0.2500 0.8798 0.0674 1\n O O12 1 0.7500 0.8503 0.7784 1\n O O13 1 0.7500 0.9792 0.4008 1\n O O14 1 0.2500 0.6497 0.2784 1\n O O15 1 0.2500 0.3798 0.4326 1\n O O16 1 0.2500 0.1497 0.2216 1\n O O17 1 0.2500 0.5208 0.9008 1\n O O18 1 0.2500 0.0208 0.5992 1\n O O19 1 0.7500 0.1202 0.9326 1\n", + "output": "data_image0\n_chemical_formula_structural In8O12Mn\n_chemical_formula_sum \"In8 O12 Mn1\"\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7500 0.2344 0.5483 1.0000\n In In2 1.0000 0.7500 0.7344 0.9517 1.0000\n In In3 1.0000 0.7500 0.3262 0.3050 1.0000\n In In4 1.0000 0.2500 0.1738 0.8050 1.0000\n In In5 1.0000 0.2500 0.7656 0.4517 1.0000\n In In6 1.0000 0.2500 0.2656 0.0483 1.0000\n In In7 1.0000 0.2500 0.6738 0.6950 1.0000\n In In8 1.0000 0.7500 0.8262 0.1950 1.0000\n O O1 1.0000 0.7500 0.4792 0.0992 1.0000\n O O2 1.0000 0.7500 0.6202 0.5674 1.0000\n O O3 1.0000 0.7500 0.3503 0.7216 1.0000\n O O4 1.0000 0.2500 0.8798 0.0674 1.0000\n O O5 1.0000 0.7500 0.8503 0.7784 1.0000\n O O6 1.0000 0.7500 0.9792 0.4008 1.0000\n O O7 1.0000 0.2500 0.6497 0.2784 1.0000\n O O8 1.0000 0.2500 0.3798 0.4326 1.0000\n O O9 1.0000 0.2500 0.1497 0.2216 1.0000\n O O10 1.0000 0.2500 0.5208 0.9008 1.0000\n O O11 1.0000 0.2500 0.0208 0.5992 1.0000\n O O12 1.0000 0.7500 0.1202 0.9326 1.0000\n Mn Mn1 1.0000 0.2500 0.5550 0.2677 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 27 and 21 that are 4.0800 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_KFe(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFe(SeO3)2\n_chemical_formula_sum 'K4 Fe4 Se8 O24'\n_cell_volume 603.2960\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.5065 0.3737 1\n K K1 1 0.2500 0.9935 0.8737 1\n K K2 1 0.7500 0.4935 0.6263 1\n K K3 1 0.7500 0.0065 0.1263 1\n Fe Fe4 1 0.2500 0.8025 0.6023 1\n Fe Fe5 1 0.7500 0.3025 0.8977 1\n Fe Fe6 1 0.2500 0.6975 0.1023 1\n Fe Fe7 1 0.7500 0.1975 0.3977 1\n Se Se8 1 0.7500 0.0110 0.7030 1\n Se Se9 1 0.2500 0.9890 0.2970 1\n Se Se10 1 0.2500 0.5110 0.7970 1\n Se Se11 1 0.7500 0.7935 0.4385 1\n Se Se12 1 0.7500 0.7065 0.9385 1\n Se Se13 1 0.2500 0.2065 0.5615 1\n Se Se14 1 0.7500 0.4890 0.2030 1\n Se Se15 1 0.2500 0.2935 0.0615 1\n O O16 1 0.5067 0.6206 0.2060 1\n O O17 1 0.0067 0.3794 0.7940 1\n O O18 1 0.2500 0.0073 0.5227 1\n O O19 1 0.4930 0.2123 0.9958 1\n O O20 1 0.2500 0.5733 0.6707 1\n O O21 1 0.0070 0.2123 0.9958 1\n O O22 1 0.9933 0.8794 0.7060 1\n O O23 1 0.2500 0.4927 0.0227 1\n O O24 1 0.9933 0.6206 0.2060 1\n O O25 1 0.5070 0.7877 0.0042 1\n O O26 1 0.7500 0.5073 0.9773 1\n O O27 1 0.9930 0.7123 0.5042 1\n O O28 1 0.0067 0.1206 0.2940 1\n O O29 1 0.2500 0.9267 0.1707 1\n O O30 1 0.5067 0.8794 0.7060 1\n O O31 1 0.4933 0.3794 0.7940 1\n O O32 1 0.9930 0.7877 0.0042 1\n O O33 1 0.4933 0.1206 0.2940 1\n O O34 1 0.5070 0.7123 0.5042 1\n O O35 1 0.7500 0.9927 0.4773 1\n O O36 1 0.0070 0.2877 0.4958 1\n O O37 1 0.4930 0.2877 0.4958 1\n O O38 1 0.7500 0.4267 0.3293 1\n O O39 1 0.7500 0.0733 0.8293 1\n", + "output": "data_image0\n_chemical_formula_structural K4Fe4Se8O24Zr\n_chemical_formula_sum \"K4 Fe4 Se8 O24 Zr1\"\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2500 0.5065 0.3737 1.0000\n K K2 1.0000 0.2500 0.9935 0.8737 1.0000\n K K3 1.0000 0.7500 0.4935 0.6263 1.0000\n K K4 1.0000 0.7500 0.0065 0.1263 1.0000\n Fe Fe1 1.0000 0.2500 0.8025 0.6023 1.0000\n Fe Fe2 1.0000 0.7500 0.3025 0.8977 1.0000\n Fe Fe3 1.0000 0.2500 0.6975 0.1023 1.0000\n Fe Fe4 1.0000 0.7500 0.1975 0.3977 1.0000\n Se Se1 1.0000 0.7500 0.0110 0.7030 1.0000\n Se Se2 1.0000 0.2500 0.9890 0.2970 1.0000\n Se Se3 1.0000 0.2500 0.5110 0.7970 1.0000\n Se Se4 1.0000 0.7500 0.7935 0.4385 1.0000\n Se Se5 1.0000 0.7500 0.7065 0.9385 1.0000\n Se Se6 1.0000 0.2500 0.2065 0.5615 1.0000\n Se Se7 1.0000 0.7500 0.4890 0.2030 1.0000\n Se Se8 1.0000 0.2500 0.2935 0.0615 1.0000\n O O1 1.0000 0.5067 0.6206 0.2060 1.0000\n O O2 1.0000 0.0067 0.3794 0.7940 1.0000\n O O3 1.0000 0.2500 0.0073 0.5227 1.0000\n O O4 1.0000 0.4930 0.2123 0.9958 1.0000\n O O5 1.0000 0.2500 0.5733 0.6707 1.0000\n O O6 1.0000 0.0070 0.2123 0.9958 1.0000\n O O7 1.0000 0.9933 0.8794 0.7060 1.0000\n O O8 1.0000 0.2500 0.4927 0.0227 1.0000\n O O9 1.0000 0.9933 0.6206 0.2060 1.0000\n O O10 1.0000 0.5070 0.7877 0.0042 1.0000\n O O11 1.0000 0.7500 0.5073 0.9773 1.0000\n O O12 1.0000 0.9930 0.7123 0.5042 1.0000\n O O13 1.0000 0.0067 0.1206 0.2940 1.0000\n O O14 1.0000 0.2500 0.9267 0.1707 1.0000\n O O15 1.0000 0.5067 0.8794 0.7060 1.0000\n O O16 1.0000 0.4933 0.3794 0.7940 1.0000\n O O17 1.0000 0.9930 0.7877 0.0042 1.0000\n O O18 1.0000 0.4933 0.1206 0.2940 1.0000\n O O19 1.0000 0.5070 0.7123 0.5042 1.0000\n O O20 1.0000 0.7500 0.9927 0.4773 1.0000\n O O21 1.0000 0.0070 0.2877 0.4958 1.0000\n O O22 1.0000 0.4930 0.2877 0.4958 1.0000\n O O23 1.0000 0.7500 0.4267 0.3293 1.0000\n O O24 1.0000 0.7500 0.0733 0.8293 1.0000\n Zr Zr1 1.0000 0.5662 0.4958 0.7170 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 1 and 6 that are 4.4600 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2ErNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErNbO6\n_chemical_formula_sum 'Ba2 Er1 Nb1 O6'\n_cell_volume 154.6732\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Er Er2 1 0.0000 0.0000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7380 0.7380 0.2620 1\n O O5 1 0.7380 0.2620 0.7380 1\n O O6 1 0.2620 0.7380 0.2620 1\n O O7 1 0.7380 0.2620 0.2620 1\n O O8 1 0.2620 0.2620 0.7380 1\n O O9 1 0.2620 0.7380 0.7380 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2ErNbO6B\n_chemical_formula_sum \"Ba2 Er1 Nb1 O6 B1\"\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Er Er1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7380 0.7380 0.2620 1.0000\n O O2 1.0000 0.7380 0.2620 0.7380 1.0000\n O O3 1.0000 0.2620 0.7380 0.2620 1.0000\n O O4 1.0000 0.7380 0.2620 0.2620 1.0000\n O O5 1.0000 0.2620 0.2620 0.7380 1.0000\n O O6 1.0000 0.2620 0.7380 0.7380 1.0000\n B B1 1.0000 0.3266 0.7396 0.3266 1.0000\n" + }, + { + "action_prompt": "Insert Li between atoms at indices 12 and 37 that are 1.3300 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_NaCa2TiSi2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCa2TiSi2O8F\n_chemical_formula_sum 'Na4 Ca8 Ti4 Si8 O32 F4'\n_cell_volume 844.5380\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7370 0.9958 0.5081 1\n Na Na1 1 0.0206 0.0049 0.0035 1\n Na Na2 1 0.0203 0.4987 0.0034 1\n Na Na3 1 0.7332 0.5196 0.5090 1\n Ca Ca4 1 0.9092 0.3345 0.6694 1\n Ca Ca5 1 0.5382 0.6593 0.3261 1\n Ca Ca6 1 0.2174 0.6631 0.8236 1\n Ca Ca7 1 0.5302 0.1604 0.3229 1\n Ca Ca8 1 0.8082 0.8354 0.1771 1\n Ca Ca9 1 0.2251 0.1574 0.8223 1\n Ca Ca10 1 0.8209 0.3398 0.1769 1\n Ca Ca11 1 0.9430 0.8360 0.6738 1\n Ti Ti12 1 0.2579 0.2625 0.5165 1\n Ti Ti13 1 0.4636 0.2622 0.0256 1\n Ti Ti14 1 0.5956 0.7356 0.9718 1\n Ti Ti15 1 0.1812 0.7337 0.4743 1\n Si Si16 1 0.7132 0.9433 0.8476 1\n Si Si17 1 0.4221 0.1001 0.6478 1\n Si Si18 1 0.3113 0.0579 0.1532 1\n Si Si19 1 0.3129 0.5947 0.1518 1\n Si Si20 1 0.0435 0.9363 0.3471 1\n Si Si21 1 0.0440 0.4029 0.3495 1\n Si Si22 1 0.4255 0.5495 0.6490 1\n Si Si23 1 0.7136 0.4049 0.8444 1\n O O24 1 0.2965 0.7228 0.9502 1\n O O25 1 0.2900 0.9041 0.3114 1\n O O26 1 0.3357 0.4815 0.0726 1\n O O27 1 0.3227 0.2211 0.9422 1\n O O28 1 0.3280 0.0964 0.0745 1\n O O29 1 0.7639 0.2737 0.0472 1\n O O30 1 0.6858 0.6082 0.6659 1\n O O31 1 0.9382 0.4006 0.7958 1\n O O32 1 0.4813 0.7253 0.4535 1\n O O33 1 0.3883 0.4804 0.5653 1\n O O34 1 0.3902 0.0923 0.5646 1\n O O35 1 0.6801 0.0543 0.6661 1\n O O36 1 0.9486 0.8968 0.8049 1\n O O37 1 0.0313 0.5146 0.4296 1\n O O38 1 0.1966 0.0850 0.6932 1\n O O39 1 0.7328 0.9115 0.9272 1\n O O40 1 0.5442 0.1001 0.1980 1\n O O41 1 0.7515 0.5278 0.9212 1\n O O42 1 0.4650 0.9083 0.8127 1\n O O43 1 0.2894 0.4036 0.3136 1\n O O44 1 0.0564 0.0905 0.1833 1\n O O45 1 0.9596 0.2735 0.5453 1\n O O46 1 0.2019 0.6114 0.6949 1\n O O47 1 0.0554 0.5893 0.1793 1\n O O48 1 0.4036 0.2179 0.4355 1\n O O49 1 0.0284 0.8989 0.4262 1\n O O50 1 0.8081 0.4096 0.3061 1\n O O51 1 0.0576 0.7817 0.5586 1\n O O52 1 0.5415 0.5965 0.1985 1\n O O53 1 0.4586 0.4040 0.8141 1\n O O54 1 0.8065 0.8890 0.3042 1\n O O55 1 0.7290 0.7745 0.0561 1\n F F56 1 0.3149 0.8170 0.1322 1\n F F57 1 0.9983 0.1782 0.3665 1\n F F58 1 0.7480 0.1865 0.8666 1\n F F59 1 0.4569 0.3375 0.6745 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Ca8Ti4Si8O32F4Li\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si8 O32 F4 Li1\"\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7370 0.9958 0.5081 1.0000\n Na Na2 1.0000 0.0206 0.0049 0.0035 1.0000\n Na Na3 1.0000 0.0203 0.4987 0.0034 1.0000\n Na Na4 1.0000 0.7332 0.5196 0.5090 1.0000\n Ca Ca1 1.0000 0.9092 0.3345 0.6694 1.0000\n Ca Ca2 1.0000 0.5382 0.6593 0.3261 1.0000\n Ca Ca3 1.0000 0.2174 0.6631 0.8236 1.0000\n Ca Ca4 1.0000 0.5302 0.1604 0.3229 1.0000\n Ca Ca5 1.0000 0.8082 0.8354 0.1771 1.0000\n Ca Ca6 1.0000 0.2251 0.1574 0.8223 1.0000\n Ca Ca7 1.0000 0.8209 0.3398 0.1769 1.0000\n Ca Ca8 1.0000 0.9430 0.8360 0.6738 1.0000\n Ti Ti1 1.0000 0.2579 0.2625 0.5165 1.0000\n Ti Ti2 1.0000 0.4636 0.2622 0.0256 1.0000\n Ti Ti3 1.0000 0.5956 0.7355 0.9718 1.0000\n Ti Ti4 1.0000 0.1812 0.7337 0.4743 1.0000\n Si Si1 1.0000 0.7132 0.9433 0.8476 1.0000\n Si Si2 1.0000 0.4221 0.1001 0.6478 1.0000\n Si Si3 1.0000 0.3113 0.0579 0.1532 1.0000\n Si Si4 1.0000 0.3129 0.5947 0.1518 1.0000\n Si Si5 1.0000 0.0435 0.9363 0.3471 1.0000\n Si Si6 1.0000 0.0440 0.4029 0.3495 1.0000\n Si Si7 1.0000 0.4255 0.5495 0.6490 1.0000\n Si Si8 1.0000 0.7136 0.4049 0.8444 1.0000\n O O1 1.0000 0.2965 0.7228 0.9502 1.0000\n O O2 1.0000 0.2900 0.9041 0.3114 1.0000\n O O3 1.0000 0.3357 0.4815 0.0726 1.0000\n O O4 1.0000 0.3227 0.2211 0.9422 1.0000\n O O5 1.0000 0.3280 0.0964 0.0745 1.0000\n O O6 1.0000 0.7639 0.2737 0.0472 1.0000\n O O7 1.0000 0.6858 0.6082 0.6659 1.0000\n O O8 1.0000 0.9382 0.4006 0.7958 1.0000\n O O9 1.0000 0.4813 0.7253 0.4535 1.0000\n O O10 1.0000 0.3883 0.4804 0.5653 1.0000\n O O11 1.0000 0.3902 0.0923 0.5646 1.0000\n O O12 1.0000 0.6801 0.0543 0.6661 1.0000\n O O13 1.0000 0.9486 0.8968 0.8049 1.0000\n O O14 1.0000 0.0313 0.5146 0.4296 1.0000\n O O15 1.0000 0.1966 0.0850 0.6932 1.0000\n O O16 1.0000 0.7328 0.9115 0.9272 1.0000\n O O17 1.0000 0.5442 0.1001 0.1980 1.0000\n O O18 1.0000 0.7515 0.5278 0.9212 1.0000\n O O19 1.0000 0.4650 0.9083 0.8127 1.0000\n O O20 1.0000 0.2894 0.4036 0.3136 1.0000\n O O21 1.0000 0.0564 0.0905 0.1833 1.0000\n O O22 1.0000 0.9596 0.2735 0.5453 1.0000\n O O23 1.0000 0.2019 0.6114 0.6949 1.0000\n O O24 1.0000 0.0554 0.5893 0.1793 1.0000\n O O25 1.0000 0.4036 0.2179 0.4355 1.0000\n O O26 1.0000 0.0284 0.8989 0.4262 1.0000\n O O27 1.0000 0.8081 0.4096 0.3061 1.0000\n O O28 1.0000 0.0576 0.7817 0.5586 1.0000\n O O29 1.0000 0.5415 0.5965 0.1985 1.0000\n O O30 1.0000 0.4586 0.4040 0.8141 1.0000\n O O31 1.0000 0.8065 0.8890 0.3042 1.0000\n O O32 1.0000 0.7290 0.7745 0.0561 1.0000\n F F1 1.0000 0.3149 0.8170 0.1322 1.0000\n F F2 1.0000 0.9983 0.1782 0.3665 1.0000\n F F3 1.0000 0.7480 0.1865 0.8666 1.0000\n F F4 1.0000 0.4569 0.3375 0.6745 1.0000\n Li Li1 1.0000 0.1605 0.3709 0.4792 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 29 and 4 that are 1.8500 Å from 29 in the cif file.", + "input": "# generated using pymatgen\ndata_KNd3Te8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNd3Te8\n_chemical_formula_sum 'K4 Nd12 Te32'\n_cell_volume 1640.1591\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5921 0.7424 0.5348 1\n K K1 1 0.4079 0.2576 0.4652 1\n K K2 1 0.0921 0.7576 0.4652 1\n K K3 1 0.9079 0.2424 0.5348 1\n Nd Nd4 1 0.5841 0.4056 0.8516 1\n Nd Nd5 1 0.7509 0.0857 0.1539 1\n Nd Nd6 1 0.2509 0.4143 0.8461 1\n Nd Nd7 1 0.9159 0.9056 0.8516 1\n Nd Nd8 1 0.9152 0.4206 0.8499 1\n Nd Nd9 1 0.2491 0.9143 0.8461 1\n Nd Nd10 1 0.0848 0.5794 0.1501 1\n Nd Nd11 1 0.4159 0.5944 0.1484 1\n Nd Nd12 1 0.0841 0.0944 0.1484 1\n Nd Nd13 1 0.5848 0.9206 0.8499 1\n Nd Nd14 1 0.7491 0.5857 0.1539 1\n Nd Nd15 1 0.4152 0.0794 0.1501 1\n Te Te16 1 0.0965 0.2901 0.3288 1\n Te Te17 1 0.0854 0.6449 0.9144 1\n Te Te18 1 0.4200 0.6497 0.9129 1\n Te Te19 1 0.0800 0.1497 0.9129 1\n Te Te20 1 0.2454 0.8547 0.0819 1\n Te Te21 1 0.9035 0.7099 0.6712 1\n Te Te22 1 0.2546 0.3547 0.0819 1\n Te Te23 1 0.7505 0.9591 0.6732 1\n Te Te24 1 0.5800 0.3503 0.0871 1\n Te Te25 1 0.2245 0.2117 0.6617 1\n Te Te26 1 0.4146 0.1449 0.9144 1\n Te Te27 1 0.4206 0.4711 0.6688 1\n Te Te28 1 0.0794 0.9711 0.6688 1\n Te Te29 1 0.2755 0.7117 0.6617 1\n Te Te30 1 0.7495 0.4591 0.6732 1\n Te Te31 1 0.0805 0.4494 0.6681 1\n Te Te32 1 0.7755 0.7883 0.3383 1\n Te Te33 1 0.2505 0.5409 0.3268 1\n Te Te34 1 0.5965 0.2099 0.6712 1\n Te Te35 1 0.9195 0.5506 0.3319 1\n Te Te36 1 0.7454 0.6453 0.9181 1\n Te Te37 1 0.5794 0.5289 0.3312 1\n Te Te38 1 0.7245 0.2883 0.3383 1\n Te Te39 1 0.5854 0.8551 0.0856 1\n Te Te40 1 0.2495 0.0409 0.3268 1\n Te Te41 1 0.5805 0.0506 0.3319 1\n Te Te42 1 0.7546 0.1453 0.9181 1\n Te Te43 1 0.9206 0.0289 0.3312 1\n Te Te44 1 0.4195 0.9494 0.6681 1\n Te Te45 1 0.4035 0.7901 0.3288 1\n Te Te46 1 0.9200 0.8503 0.0871 1\n Te Te47 1 0.9146 0.3551 0.0856 1\n", + "output": "data_image0\n_chemical_formula_structural K4Nd12Te32Ge\n_chemical_formula_sum \"K4 Nd12 Te32 Ge1\"\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5921 0.7424 0.5348 1.0000\n K K2 1.0000 0.4079 0.2576 0.4652 1.0000\n K K3 1.0000 0.0921 0.7576 0.4652 1.0000\n K K4 1.0000 0.9079 0.2424 0.5348 1.0000\n Nd Nd1 1.0000 0.5841 0.4056 0.8516 1.0000\n Nd Nd2 1.0000 0.7509 0.0857 0.1539 1.0000\n Nd Nd3 1.0000 0.2509 0.4143 0.8461 1.0000\n Nd Nd4 1.0000 0.9159 0.9056 0.8516 1.0000\n Nd Nd5 1.0000 0.9152 0.4206 0.8499 1.0000\n Nd Nd6 1.0000 0.2491 0.9143 0.8461 1.0000\n Nd Nd7 1.0000 0.0848 0.5794 0.1501 1.0000\n Nd Nd8 1.0000 0.4159 0.5944 0.1484 1.0000\n Nd Nd9 1.0000 0.0841 0.0944 0.1484 1.0000\n Nd Nd10 1.0000 0.5848 0.9206 0.8499 1.0000\n Nd Nd11 1.0000 0.7491 0.5857 0.1539 1.0000\n Nd Nd12 1.0000 0.4152 0.0794 0.1501 1.0000\n Te Te1 1.0000 0.0965 0.2901 0.3288 1.0000\n Te Te2 1.0000 0.0854 0.6449 0.9144 1.0000\n Te Te3 1.0000 0.4200 0.6497 0.9129 1.0000\n Te Te4 1.0000 0.0800 0.1497 0.9129 1.0000\n Te Te5 1.0000 0.2454 0.8547 0.0819 1.0000\n Te Te6 1.0000 0.9035 0.7099 0.6712 1.0000\n Te Te7 1.0000 0.2546 0.3547 0.0819 1.0000\n Te Te8 1.0000 0.7505 0.9591 0.6732 1.0000\n Te Te9 1.0000 0.5800 0.3503 0.0871 1.0000\n Te Te10 1.0000 0.2245 0.2117 0.6617 1.0000\n Te Te11 1.0000 0.4146 0.1449 0.9144 1.0000\n Te Te12 1.0000 0.4206 0.4711 0.6688 1.0000\n Te Te13 1.0000 0.0794 0.9711 0.6688 1.0000\n Te Te14 1.0000 0.2755 0.7117 0.6617 1.0000\n Te Te15 1.0000 0.7495 0.4591 0.6732 1.0000\n Te Te16 1.0000 0.0805 0.4494 0.6681 1.0000\n Te Te17 1.0000 0.7755 0.7883 0.3383 1.0000\n Te Te18 1.0000 0.2505 0.5409 0.3268 1.0000\n Te Te19 1.0000 0.5965 0.2099 0.6712 1.0000\n Te Te20 1.0000 0.9195 0.5506 0.3319 1.0000\n Te Te21 1.0000 0.7454 0.6453 0.9181 1.0000\n Te Te22 1.0000 0.5794 0.5289 0.3312 1.0000\n Te Te23 1.0000 0.7245 0.2883 0.3383 1.0000\n Te Te24 1.0000 0.5854 0.8551 0.0856 1.0000\n Te Te25 1.0000 0.2495 0.0409 0.3268 1.0000\n Te Te26 1.0000 0.5805 0.0506 0.3319 1.0000\n Te Te27 1.0000 0.7546 0.1453 0.9181 1.0000\n Te Te28 1.0000 0.9206 0.0289 0.3312 1.0000\n Te Te29 1.0000 0.4195 0.9494 0.6681 1.0000\n Te Te30 1.0000 0.4035 0.7901 0.3288 1.0000\n Te Te31 1.0000 0.9200 0.8503 0.0871 1.0000\n Te Te32 1.0000 0.9146 0.3551 0.0856 1.0000\n Ge Ge1 1.0000 0.3822 0.6059 0.7273 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 22 and 18 that are 2.9400 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2CaWN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaWN4\n_chemical_formula_sum 'Ba8 Ca4 W4 N16'\n_cell_volume 599.4892\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5699 0.9301 0.9301 1\n Ba Ba1 1 0.9301 0.5699 0.5699 1\n Ba Ba2 1 0.3199 0.6801 0.6801 1\n Ba Ba3 1 0.1115 0.1115 0.8885 1\n Ba Ba4 1 0.1385 0.1385 0.3615 1\n Ba Ba5 1 0.3615 0.3615 0.1385 1\n Ba Ba6 1 0.6801 0.3199 0.3199 1\n Ba Ba7 1 0.8885 0.8885 0.1115 1\n Ca Ca8 1 0.3384 0.3384 0.6616 1\n Ca Ca9 1 0.9116 0.9116 0.5884 1\n Ca Ca10 1 0.6616 0.6616 0.3384 1\n Ca Ca11 1 0.5884 0.5884 0.9116 1\n W W12 1 0.4927 0.0073 0.4927 1\n W W13 1 0.0073 0.4927 0.0073 1\n W W14 1 0.7573 0.2427 0.7573 1\n W W15 1 0.2427 0.7573 0.2427 1\n N N16 1 0.0108 0.6589 0.8224 1\n N N17 1 0.7011 0.2828 0.9966 1\n N N18 1 0.6589 0.0108 0.5080 1\n N N19 1 0.5080 0.8224 0.6589 1\n N N20 1 0.2392 0.5911 0.4276 1\n N N21 1 0.7420 0.4276 0.5911 1\n N N22 1 0.9966 0.0195 0.7011 1\n N N23 1 0.5489 0.9672 0.2534 1\n N N24 1 0.4276 0.7420 0.2392 1\n N N25 1 0.9672 0.5489 0.2305 1\n N N26 1 0.2828 0.7011 0.0195 1\n N N27 1 0.8224 0.5080 0.0108 1\n N N28 1 0.2305 0.2534 0.9672 1\n N N29 1 0.5911 0.2392 0.7420 1\n N N30 1 0.2534 0.2305 0.5489 1\n N N31 1 0.0195 0.9966 0.2828 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Ca4W4N16Pr\n_chemical_formula_sum \"Ba8 Ca4 W4 N16 Pr1\"\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5699 0.9301 0.9301 1.0000\n Ba Ba2 1.0000 0.9301 0.5699 0.5699 1.0000\n Ba Ba3 1.0000 0.3199 0.6801 0.6801 1.0000\n Ba Ba4 1.0000 0.1115 0.1115 0.8885 1.0000\n Ba Ba5 1.0000 0.1385 0.1385 0.3615 1.0000\n Ba Ba6 1.0000 0.3615 0.3615 0.1385 1.0000\n Ba Ba7 1.0000 0.6801 0.3199 0.3199 1.0000\n Ba Ba8 1.0000 0.8885 0.8885 0.1115 1.0000\n Ca Ca1 1.0000 0.3384 0.3384 0.6616 1.0000\n Ca Ca2 1.0000 0.9116 0.9116 0.5884 1.0000\n Ca Ca3 1.0000 0.6616 0.6616 0.3384 1.0000\n Ca Ca4 1.0000 0.5884 0.5884 0.9116 1.0000\n W W1 1.0000 0.4927 0.0073 0.4927 1.0000\n W W2 1.0000 0.0073 0.4927 0.0073 1.0000\n W W3 1.0000 0.7573 0.2427 0.7573 1.0000\n W W4 1.0000 0.2427 0.7573 0.2427 1.0000\n N N1 1.0000 0.0108 0.6589 0.8224 1.0000\n N N2 1.0000 0.7011 0.2828 0.9966 1.0000\n N N3 1.0000 0.6589 0.0108 0.5080 1.0000\n N N4 1.0000 0.5080 0.8224 0.6589 1.0000\n N N5 1.0000 0.2392 0.5911 0.4276 1.0000\n N N6 1.0000 0.7420 0.4276 0.5911 1.0000\n N N7 1.0000 0.9966 0.0195 0.7011 1.0000\n N N8 1.0000 0.5489 0.9672 0.2534 1.0000\n N N9 1.0000 0.4276 0.7420 0.2392 1.0000\n N N10 1.0000 0.9672 0.5489 0.2305 1.0000\n N N11 1.0000 0.2828 0.7011 0.0195 1.0000\n N N12 1.0000 0.8224 0.5080 0.0108 1.0000\n N N13 1.0000 0.2305 0.2534 0.9672 1.0000\n N N14 1.0000 0.5911 0.2392 0.7420 1.0000\n N N15 1.0000 0.2534 0.2305 0.5489 1.0000\n N N16 1.0000 0.0195 0.9966 0.2828 1.0000\n Pr Pr1 1.0000 0.7820 0.0139 0.5784 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 7 and 21 that are 3.4900 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_TiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs2\n_chemical_formula_sum 'Ti8 As16'\n_cell_volume 465.6273\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.4161 0.2838 1\n Ti Ti1 1 0.0000 0.6584 0.0183 1\n Ti Ti2 1 0.5000 0.5839 0.7162 1\n Ti Ti3 1 0.5000 0.8416 0.5183 1\n Ti Ti4 1 0.0000 0.0839 0.7838 1\n Ti Ti5 1 0.5000 0.1584 0.4817 1\n Ti Ti6 1 0.0000 0.9161 0.2162 1\n Ti Ti7 1 0.0000 0.3416 0.9817 1\n As As8 1 0.5000 0.5369 0.8998 1\n As As9 1 0.5000 0.7176 0.2666 1\n As As10 1 0.0000 0.9631 0.3998 1\n As As11 1 0.0000 0.7824 0.7666 1\n As As12 1 0.0000 0.1023 0.0810 1\n As As13 1 0.0000 0.3276 0.3987 1\n As As14 1 0.0000 0.6724 0.6013 1\n As As15 1 0.5000 0.1724 0.8987 1\n As As16 1 0.5000 0.6024 0.4190 1\n As As17 1 0.5000 0.3977 0.5810 1\n As As18 1 0.0000 0.2176 0.2334 1\n As As19 1 0.0000 0.0369 0.6002 1\n As As20 1 0.5000 0.2824 0.7334 1\n As As21 1 0.5000 0.4631 0.1002 1\n As As22 1 0.5000 0.8276 0.1013 1\n As As23 1 0.0000 0.8976 0.9190 1\n", + "output": "data_image0\n_chemical_formula_structural Ti8As16Nb\n_chemical_formula_sum \"Ti8 As16 Nb1\"\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.4161 0.2838 1.0000\n Ti Ti2 1.0000 0.0000 0.6584 0.0183 1.0000\n Ti Ti3 1.0000 0.5000 0.5839 0.7162 1.0000\n Ti Ti4 1.0000 0.5000 0.8416 0.5183 1.0000\n Ti Ti5 1.0000 0.0000 0.0839 0.7838 1.0000\n Ti Ti6 1.0000 0.5000 0.1584 0.4817 1.0000\n Ti Ti7 1.0000 0.0000 0.9161 0.2162 1.0000\n Ti Ti8 1.0000 0.0000 0.3416 0.9817 1.0000\n As As1 1.0000 0.5000 0.5369 0.8998 1.0000\n As As2 1.0000 0.5000 0.7176 0.2666 1.0000\n As As3 1.0000 0.0000 0.9631 0.3998 1.0000\n As As4 1.0000 0.0000 0.7824 0.7666 1.0000\n As As5 1.0000 0.0000 0.1024 0.0810 1.0000\n As As6 1.0000 0.0000 0.3276 0.3987 1.0000\n As As7 1.0000 0.0000 0.6724 0.6013 1.0000\n As As8 1.0000 0.5000 0.1724 0.8987 1.0000\n As As9 1.0000 0.5000 0.6024 0.4190 1.0000\n As As10 1.0000 0.5000 0.3977 0.5810 1.0000\n As As11 1.0000 0.0000 0.2176 0.2334 1.0000\n As As12 1.0000 0.0000 0.0369 0.6002 1.0000\n As As13 1.0000 0.5000 0.2824 0.7334 1.0000\n As As14 1.0000 0.5000 0.4631 0.1002 1.0000\n As As15 1.0000 0.5000 0.8276 0.1013 1.0000\n As As16 1.0000 0.0000 0.8977 0.9190 1.0000\n Nb Nb1 1.0000 0.1273 0.3725 0.7574 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 21 and 4 that are 1.5000 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_Sn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn(PO3)3\n_chemical_formula_sum 'Sn4 P12 O36'\n_cell_volume 825.2706\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2354 0.7372 0.2711 1\n Sn Sn1 1 0.7646 0.2628 0.7289 1\n Sn Sn2 1 0.6985 0.8621 0.8083 1\n Sn Sn3 1 0.3015 0.1379 0.1917 1\n P P4 1 0.6196 0.9765 0.3732 1\n P P5 1 0.8498 0.4912 0.1072 1\n P P6 1 0.1502 0.5088 0.8928 1\n P P7 1 0.7956 0.0378 0.1912 1\n P P8 1 0.6843 0.4441 0.2987 1\n P P9 1 0.5789 0.6842 0.4014 1\n P P10 1 0.3157 0.5559 0.7013 1\n P P11 1 0.2044 0.9622 0.8088 1\n P P12 1 0.3804 0.0235 0.6268 1\n P P13 1 0.4211 0.3158 0.5986 1\n P P14 1 0.9023 0.7861 0.0992 1\n P P15 1 0.0977 0.2139 0.9008 1\n O O16 1 0.3907 0.4279 0.7208 1\n O O17 1 0.1682 0.4934 0.5583 1\n O O18 1 0.3453 0.3071 0.4479 1\n O O19 1 0.3916 0.6425 0.3335 1\n O O20 1 0.0684 0.8137 0.6922 1\n O O21 1 0.7280 0.1297 0.5138 1\n O O22 1 0.4333 0.9280 0.3178 1\n O O23 1 0.1960 0.3709 0.9028 1\n O O24 1 0.7022 0.9992 0.0283 1\n O O25 1 0.3323 0.1528 0.5984 1\n O O26 1 0.5667 0.0720 0.6822 1\n O O27 1 0.8505 0.7693 0.9425 1\n O O28 1 0.8108 0.3809 0.9518 1\n O O29 1 0.4660 0.7028 0.7635 1\n O O30 1 0.6472 0.9839 0.2387 1\n O O31 1 0.8318 0.5066 0.4417 1\n O O32 1 0.6547 0.6929 0.5521 1\n O O33 1 0.1892 0.6191 0.0482 1\n O O34 1 0.9701 0.4406 0.7730 1\n O O35 1 0.1495 0.2307 0.0575 1\n O O36 1 0.9316 0.1863 0.3079 1\n O O37 1 0.1489 0.1034 0.8037 1\n O O38 1 0.8511 0.8966 0.1963 1\n O O39 1 0.0299 0.5594 0.2270 1\n O O40 1 0.6084 0.3575 0.6665 1\n O O41 1 0.3528 0.0161 0.7613 1\n O O42 1 0.6093 0.5721 0.2792 1\n O O43 1 0.9116 0.1640 0.8094 1\n O O44 1 0.2720 0.8703 0.4862 1\n O O45 1 0.2978 0.0008 0.9717 1\n O O46 1 0.5340 0.2972 0.2365 1\n O O47 1 0.8040 0.6291 0.0972 1\n O O48 1 0.2752 0.5892 0.8480 1\n O O49 1 0.6677 0.8472 0.4016 1\n O O50 1 0.0884 0.8360 0.1906 1\n O O51 1 0.7248 0.4108 0.1520 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4P12O36Zn\n_chemical_formula_sum \"Sn4 P12 O36 Zn1\"\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2354 0.7372 0.2711 1.0000\n Sn Sn2 1.0000 0.7646 0.2628 0.7289 1.0000\n Sn Sn3 1.0000 0.6985 0.8621 0.8083 1.0000\n Sn Sn4 1.0000 0.3015 0.1379 0.1917 1.0000\n P P1 1.0000 0.6196 0.9765 0.3732 1.0000\n P P2 1.0000 0.8498 0.4912 0.1072 1.0000\n P P3 1.0000 0.1502 0.5088 0.8928 1.0000\n P P4 1.0000 0.7956 0.0378 0.1912 1.0000\n P P5 1.0000 0.6843 0.4441 0.2987 1.0000\n P P6 1.0000 0.5789 0.6842 0.4014 1.0000\n P P7 1.0000 0.3157 0.5559 0.7013 1.0000\n P P8 1.0000 0.2044 0.9622 0.8088 1.0000\n P P9 1.0000 0.3804 0.0235 0.6268 1.0000\n P P10 1.0000 0.4211 0.3158 0.5986 1.0000\n P P11 1.0000 0.9023 0.7861 0.0992 1.0000\n P P12 1.0000 0.0977 0.2139 0.9008 1.0000\n O O1 1.0000 0.3907 0.4279 0.7208 1.0000\n O O2 1.0000 0.1682 0.4934 0.5583 1.0000\n O O3 1.0000 0.3453 0.3071 0.4479 1.0000\n O O4 1.0000 0.3916 0.6425 0.3335 1.0000\n O O5 1.0000 0.0684 0.8137 0.6922 1.0000\n O O6 1.0000 0.7280 0.1297 0.5138 1.0000\n O O7 1.0000 0.4333 0.9280 0.3178 1.0000\n O O8 1.0000 0.1960 0.3709 0.9028 1.0000\n O O9 1.0000 0.7022 0.9992 0.0283 1.0000\n O O10 1.0000 0.3323 0.1528 0.5984 1.0000\n O O11 1.0000 0.5667 0.0720 0.6822 1.0000\n O O12 1.0000 0.8505 0.7693 0.9425 1.0000\n O O13 1.0000 0.8108 0.3809 0.9518 1.0000\n O O14 1.0000 0.4660 0.7028 0.7635 1.0000\n O O15 1.0000 0.6472 0.9839 0.2387 1.0000\n O O16 1.0000 0.8318 0.5066 0.4417 1.0000\n O O17 1.0000 0.6547 0.6929 0.5521 1.0000\n O O18 1.0000 0.1892 0.6191 0.0482 1.0000\n O O19 1.0000 0.9701 0.4406 0.7730 1.0000\n O O20 1.0000 0.1495 0.2307 0.0575 1.0000\n O O21 1.0000 0.9316 0.1863 0.3079 1.0000\n O O22 1.0000 0.1489 0.1034 0.8037 1.0000\n O O23 1.0000 0.8511 0.8966 0.1963 1.0000\n O O24 1.0000 0.0299 0.5594 0.2270 1.0000\n O O25 1.0000 0.6084 0.3575 0.6665 1.0000\n O O26 1.0000 0.3528 0.0161 0.7613 1.0000\n O O27 1.0000 0.6093 0.5721 0.2792 1.0000\n O O28 1.0000 0.9116 0.1640 0.8094 1.0000\n O O29 1.0000 0.2720 0.8703 0.4862 1.0000\n O O30 1.0000 0.2978 0.0008 0.9717 1.0000\n O O31 1.0000 0.5340 0.2972 0.2365 1.0000\n O O32 1.0000 0.8040 0.6291 0.0972 1.0000\n O O33 1.0000 0.2752 0.5892 0.8480 1.0000\n O O34 1.0000 0.6677 0.8472 0.4016 1.0000\n O O35 1.0000 0.0884 0.8360 0.1906 1.0000\n O O36 1.0000 0.7248 0.4108 0.1520 1.0000\n Zn Zn1 1.0000 0.7108 0.2634 0.4916 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 1 and 11 that are 0.8300 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_LiGa(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGa(SiO3)2\n_chemical_formula_sum 'Li2 Ga2 Si4 O12'\n_cell_volume 211.6728\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7415 0.2585 0.7500 1\n Li Li1 1 0.2585 0.7415 0.2500 1\n Ga Ga2 1 0.1014 0.8986 0.7500 1\n Ga Ga3 1 0.8986 0.1014 0.2500 1\n Si Si4 1 0.6129 0.7941 0.7624 1\n Si Si5 1 0.3871 0.2059 0.2376 1\n Si Si6 1 0.7941 0.6129 0.2624 1\n Si Si7 1 0.2059 0.3871 0.7376 1\n O O8 1 0.3558 0.3549 0.9486 1\n O O9 1 0.3549 0.3558 0.4486 1\n O O10 1 0.6442 0.6451 0.0514 1\n O O11 1 0.6451 0.6442 0.5514 1\n O O12 1 0.9704 0.8017 0.1440 1\n O O13 1 0.6273 0.1078 0.1715 1\n O O14 1 0.0296 0.1983 0.8560 1\n O O15 1 0.8017 0.9704 0.6440 1\n O O16 1 0.1983 0.0296 0.3560 1\n O O17 1 0.3727 0.8922 0.8285 1\n O O18 1 0.1078 0.6273 0.6715 1\n O O19 1 0.8922 0.3727 0.3285 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ga2Si4O12Rf\n_chemical_formula_sum \"Li2 Ga2 Si4 O12 Rf1\"\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7415 0.2585 0.7500 1.0000\n Li Li2 1.0000 0.2585 0.7415 0.2500 1.0000\n Ga Ga1 1.0000 0.1014 0.8986 0.7500 1.0000\n Ga Ga2 1.0000 0.8986 0.1014 0.2500 1.0000\n Si Si1 1.0000 0.6129 0.7941 0.7624 1.0000\n Si Si2 1.0000 0.3871 0.2059 0.2376 1.0000\n Si Si3 1.0000 0.7941 0.6129 0.2624 1.0000\n Si Si4 1.0000 0.2059 0.3871 0.7376 1.0000\n O O1 1.0000 0.3558 0.3549 0.9486 1.0000\n O O2 1.0000 0.3549 0.3558 0.4486 1.0000\n O O3 1.0000 0.6442 0.6451 0.0514 1.0000\n O O4 1.0000 0.6451 0.6442 0.5514 1.0000\n O O5 1.0000 0.9704 0.8017 0.1440 1.0000\n O O6 1.0000 0.6273 0.1078 0.1715 1.0000\n O O7 1.0000 0.0296 0.1983 0.8560 1.0000\n O O8 1.0000 0.8017 0.9704 0.6440 1.0000\n O O9 1.0000 0.1983 0.0296 0.3560 1.0000\n O O10 1.0000 0.3727 0.8922 0.8285 1.0000\n O O11 1.0000 0.1078 0.6273 0.6715 1.0000\n O O12 1.0000 0.8922 0.3727 0.3285 1.0000\n Rf Rf1 1.0000 0.3572 0.7167 0.3269 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 10 and 24 that are 2.4400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Y2Th8O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Th8O19\n_chemical_formula_sum 'Y2 Th8 O19'\n_cell_volume 437.4443\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0091 0.0004 0.9942 1\n Y Y1 1 0.5013 0.4923 0.1057 1\n Th Th2 1 0.0028 0.9988 0.1979 1\n Th Th3 1 0.5030 0.5016 0.2991 1\n Th Th4 1 0.0011 0.0022 0.3995 1\n Th Th5 1 0.5005 0.5028 0.4997 1\n Th Th6 1 0.9994 0.0032 0.6001 1\n Th Th7 1 0.4974 0.5023 0.7003 1\n Th Th8 1 0.9985 0.0003 0.8010 1\n Th Th9 1 0.5024 0.5002 0.9020 1\n O O10 1 0.0034 0.5002 0.2464 1\n O O11 1 0.5019 0.0019 0.3498 1\n O O12 1 0.0002 0.5021 0.4497 1\n O O13 1 0.5002 0.0030 0.5498 1\n O O14 1 0.9980 0.5034 0.6504 1\n O O15 1 0.4965 0.0014 0.7499 1\n O O16 1 0.0004 0.4995 0.8537 1\n O O17 1 0.5051 1.0000 0.9471 1\n O O18 1 0.4998 0.9992 0.8490 1\n O O19 1 0.0054 0.5002 0.9589 1\n O O20 1 0.4971 0.0037 0.0499 1\n O O21 1 0.5025 0.9962 0.1528 1\n O O22 1 0.0021 0.4957 0.1411 1\n O O23 1 0.5039 0.0007 0.2508 1\n O O24 1 0.0025 0.5018 0.3487 1\n O O25 1 0.5006 0.0023 0.4497 1\n O O26 1 0.0005 0.5032 0.5500 1\n O O27 1 0.4988 0.0032 0.6499 1\n O O28 1 0.9967 0.5010 0.7514 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Th8O19Er\n_chemical_formula_sum \"Y2 Th8 O19 Er1\"\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0091 0.0004 0.9942 1.0000\n Y Y2 1.0000 0.5013 0.4923 0.1057 1.0000\n Th Th1 1.0000 0.0028 0.9988 0.1979 1.0000\n Th Th2 1.0000 0.5030 0.5016 0.2991 1.0000\n Th Th3 1.0000 0.0011 0.0022 0.3995 1.0000\n Th Th4 1.0000 0.5005 0.5028 0.4997 1.0000\n Th Th5 1.0000 0.9994 0.0032 0.6001 1.0000\n Th Th6 1.0000 0.4974 0.5023 0.7003 1.0000\n Th Th7 1.0000 0.9985 0.0003 0.8010 1.0000\n Th Th8 1.0000 0.5024 0.5002 0.9020 1.0000\n O O1 1.0000 0.0034 0.5002 0.2464 1.0000\n O O2 1.0000 0.5019 0.0019 0.3498 1.0000\n O O3 1.0000 0.0002 0.5021 0.4497 1.0000\n O O4 1.0000 0.5002 0.0030 0.5498 1.0000\n O O5 1.0000 0.9980 0.5034 0.6504 1.0000\n O O6 1.0000 0.4965 0.0014 0.7499 1.0000\n O O7 1.0000 0.0004 0.4995 0.8537 1.0000\n O O8 1.0000 0.5051 1.0000 0.9471 1.0000\n O O9 1.0000 0.4998 0.9992 0.8490 1.0000\n O O10 1.0000 0.0054 0.5002 0.9589 1.0000\n O O11 1.0000 0.4971 0.0037 0.0499 1.0000\n O O12 1.0000 0.5025 0.9962 0.1528 1.0000\n O O13 1.0000 0.0021 0.4957 0.1411 1.0000\n O O14 1.0000 0.5039 0.0007 0.2508 1.0000\n O O15 1.0000 0.0025 0.5018 0.3487 1.0000\n O O16 1.0000 0.5006 0.0023 0.4497 1.0000\n O O17 1.0000 0.0005 0.5032 0.5500 1.0000\n O O18 1.0000 0.4988 0.0032 0.6499 1.0000\n O O19 1.0000 0.9967 0.5010 0.7514 1.0000\n Er Er1 1.0000 0.0026 0.5016 0.3339 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 8 and 38 that are 1.8100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Tl3In7Se10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3In7Se10\n_chemical_formula_sum 'Tl6 In14 Se20'\n_cell_volume 1173.1839\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2502 0.4998 0.7500 1\n Tl Tl1 1 0.6511 0.1003 0.9496 1\n Tl Tl2 1 0.3489 0.8997 0.0504 1\n Tl Tl3 1 0.7498 0.5002 0.2500 1\n Tl Tl4 1 0.8491 0.8994 0.5503 1\n Tl Tl5 1 0.1509 0.1006 0.4497 1\n In In6 1 0.5496 0.2000 0.6499 1\n In In7 1 0.9499 0.8002 0.8501 1\n In In8 1 0.2496 0.0001 0.7500 1\n In In9 1 0.3505 0.3999 0.0501 1\n In In10 1 0.5498 0.6998 0.6501 1\n In In11 1 0.6495 0.6001 0.9499 1\n In In12 1 0.7504 0.9999 0.2500 1\n In In13 1 0.9502 0.3001 0.8500 1\n In In14 1 0.0501 0.1998 0.1499 1\n In In15 1 0.0498 0.6999 0.1500 1\n In In16 1 0.1501 0.6002 0.4500 1\n In In17 1 0.4504 0.8000 0.3501 1\n In In18 1 0.4502 0.3001 0.3499 1\n In In19 1 0.8499 0.3998 0.5500 1\n Se Se20 1 0.6420 0.0308 0.7346 1\n Se Se21 1 0.7350 0.4385 0.7038 1\n Se Se22 1 0.0410 0.6302 0.9350 1\n Se Se23 1 0.1340 0.0389 0.9033 1\n Se Se24 1 0.0650 0.7619 0.6963 1\n Se Se25 1 0.1580 0.1695 0.6664 1\n Se Se26 1 0.4417 0.2316 0.1353 1\n Se Se27 1 0.4654 0.3617 0.8962 1\n Se Se28 1 0.5346 0.6383 0.1038 1\n Se Se29 1 0.5583 0.7684 0.8647 1\n Se Se30 1 0.8420 0.8305 0.3336 1\n Se Se31 1 0.8660 0.9611 0.0967 1\n Se Se32 1 0.9350 0.2381 0.3037 1\n Se Se33 1 0.9590 0.3698 0.0650 1\n Se Se34 1 0.2432 0.4317 0.5341 1\n Se Se35 1 0.2650 0.5615 0.2962 1\n Se Se36 1 0.3359 0.8373 0.5040 1\n Se Se37 1 0.3580 0.9692 0.2654 1\n Se Se38 1 0.6641 0.1627 0.4960 1\n Se Se39 1 0.7568 0.5683 0.4659 1\n", + "output": "data_image0\n_chemical_formula_structural Tl6In14Se20At\n_chemical_formula_sum \"Tl6 In14 Se20 At1\"\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2502 0.4998 0.7500 1.0000\n Tl Tl2 1.0000 0.6511 0.1003 0.9496 1.0000\n Tl Tl3 1.0000 0.3489 0.8997 0.0504 1.0000\n Tl Tl4 1.0000 0.7498 0.5002 0.2500 1.0000\n Tl Tl5 1.0000 0.8491 0.8994 0.5503 1.0000\n Tl Tl6 1.0000 0.1509 0.1006 0.4497 1.0000\n In In1 1.0000 0.5496 0.2000 0.6499 1.0000\n In In2 1.0000 0.9499 0.8002 0.8501 1.0000\n In In3 1.0000 0.2496 0.0001 0.7500 1.0000\n In In4 1.0000 0.3505 0.3999 0.0501 1.0000\n In In5 1.0000 0.5498 0.6998 0.6501 1.0000\n In In6 1.0000 0.6495 0.6001 0.9499 1.0000\n In In7 1.0000 0.7504 0.9999 0.2500 1.0000\n In In8 1.0000 0.9502 0.3001 0.8500 1.0000\n In In9 1.0000 0.0501 0.1998 0.1499 1.0000\n In In10 1.0000 0.0498 0.6999 0.1500 1.0000\n In In11 1.0000 0.1501 0.6002 0.4500 1.0000\n In In12 1.0000 0.4504 0.8000 0.3501 1.0000\n In In13 1.0000 0.4502 0.3001 0.3499 1.0000\n In In14 1.0000 0.8499 0.3998 0.5500 1.0000\n Se Se1 1.0000 0.6420 0.0308 0.7346 1.0000\n Se Se2 1.0000 0.7350 0.4385 0.7038 1.0000\n Se Se3 1.0000 0.0410 0.6302 0.9350 1.0000\n Se Se4 1.0000 0.1340 0.0389 0.9033 1.0000\n Se Se5 1.0000 0.0650 0.7619 0.6963 1.0000\n Se Se6 1.0000 0.1580 0.1695 0.6664 1.0000\n Se Se7 1.0000 0.4417 0.2316 0.1353 1.0000\n Se Se8 1.0000 0.4654 0.3617 0.8962 1.0000\n Se Se9 1.0000 0.5346 0.6383 0.1038 1.0000\n Se Se10 1.0000 0.5583 0.7684 0.8647 1.0000\n Se Se11 1.0000 0.8420 0.8305 0.3336 1.0000\n Se Se12 1.0000 0.8660 0.9611 0.0967 1.0000\n Se Se13 1.0000 0.9350 0.2381 0.3037 1.0000\n Se Se14 1.0000 0.9590 0.3698 0.0650 1.0000\n Se Se15 1.0000 0.2432 0.4317 0.5341 1.0000\n Se Se16 1.0000 0.2650 0.5615 0.2962 1.0000\n Se Se17 1.0000 0.3359 0.8373 0.5040 1.0000\n Se Se18 1.0000 0.3580 0.9692 0.2654 1.0000\n Se Se19 1.0000 0.6641 0.1627 0.4960 1.0000\n Se Se20 1.0000 0.7568 0.5683 0.4659 1.0000\n At At1 1.0000 0.3843 0.0529 0.6675 1.0000\n" + }, + { + "action_prompt": "Insert Ni between atoms at indices 3 and 5 that are 0.9500 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_NaY2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaY2F7\n_chemical_formula_sum 'Na1 Y2 F7'\n_cell_volume 147.0870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Y Y1 1 0.5865 0.5865 0.2926 1\n Y Y2 1 0.4135 0.4135 0.7074 1\n F F3 1 0.2383 0.2383 0.3344 1\n F F4 1 0.0661 0.0661 0.7559 1\n F F5 1 0.5000 0.5000 0.5000 1\n F F6 1 0.7617 0.7617 0.6656 1\n F F7 1 0.6423 0.6423 0.0924 1\n F F8 1 0.3577 0.3577 0.9076 1\n F F9 1 0.9339 0.9339 0.2441 1\n", + "output": "data_image0\n_chemical_formula_structural NaY2F7Ni\n_chemical_formula_sum \"Na1 Y2 F7 Ni1\"\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y1 1.0000 0.5865 0.5865 0.2926 1.0000\n Y Y2 1.0000 0.4135 0.4135 0.7074 1.0000\n F F1 1.0000 0.2383 0.2383 0.3344 1.0000\n F F2 1.0000 0.0661 0.0661 0.7559 1.0000\n F F3 1.0000 0.5000 0.5000 0.5000 1.0000\n F F4 1.0000 0.7617 0.7617 0.6656 1.0000\n F F5 1.0000 0.6423 0.6423 0.0924 1.0000\n F F6 1.0000 0.3577 0.3577 0.9076 1.0000\n F F7 1.0000 0.9339 0.9339 0.2441 1.0000\n Ni Ni1 1.0000 0.3274 0.3274 0.3907 1.0000\n" + }, + { + "action_prompt": "Insert Ba between atoms at indices 0 and 1 that are 0.9900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_CaN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN6\n_chemical_formula_sum 'Ca2 N12'\n_cell_volume 185.2126\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6250 0.7500 0.7500 1\n Ca Ca1 1 0.3750 0.2500 0.2500 1\n N N2 1 0.8345 0.3870 0.4970 1\n N N3 1 0.2184 0.1130 0.0030 1\n N N4 1 0.0004 0.2500 0.9992 1\n N N5 1 0.7496 0.2500 0.5008 1\n N N6 1 0.9996 0.7500 0.0008 1\n N N7 1 0.2504 0.7500 0.4992 1\n N N8 1 0.3314 0.8870 0.5030 1\n N N9 1 0.2215 0.6130 0.9970 1\n N N10 1 0.7816 0.8870 0.9970 1\n N N11 1 0.1655 0.6130 0.5030 1\n N N12 1 0.6686 0.1130 0.4970 1\n N N13 1 0.7785 0.3870 0.0030 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2N12Ba\n_chemical_formula_sum \"Ca2 N12 Ba1\"\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6250 0.7500 0.7500 1.0000\n Ca Ca2 1.0000 0.3750 0.2500 0.2500 1.0000\n N N1 1.0000 0.8345 0.3870 0.4970 1.0000\n N N2 1.0000 0.2184 0.1130 0.0030 1.0000\n N N3 1.0000 0.0004 0.2500 0.9992 1.0000\n N N4 1.0000 0.7496 0.2500 0.5008 1.0000\n N N5 1.0000 0.9996 0.7500 0.0008 1.0000\n N N6 1.0000 0.2504 0.7500 0.4992 1.0000\n N N7 1.0000 0.3314 0.8870 0.5030 1.0000\n N N8 1.0000 0.2215 0.6130 0.9970 1.0000\n N N9 1.0000 0.7816 0.8870 0.9970 1.0000\n N N10 1.0000 0.1655 0.6130 0.5030 1.0000\n N N11 1.0000 0.6686 0.1130 0.4970 1.0000\n N N12 1.0000 0.7785 0.3870 0.0030 1.0000\n Ba Ba1 1.0000 0.5835 0.6671 0.6671 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 16 and 12 that are 4.0700 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Nd2Pb5F16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Pb5F16\n_chemical_formula_sum 'Nd2 Pb5 F16'\n_cell_volume 374.3377\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0533 0.0533 0.3080 1\n Nd Nd1 1 0.6440 0.6440 0.1599 1\n Pb Pb2 1 0.0346 0.0346 0.0166 1\n Pb Pb3 1 0.4297 0.4297 0.8719 1\n Pb Pb4 1 0.8105 0.8105 0.7315 1\n Pb Pb5 1 0.6766 0.6766 0.4502 1\n Pb Pb6 1 0.3064 0.3064 0.5874 1\n F F7 1 0.7764 0.7764 0.8342 1\n F F8 1 0.0845 0.0845 0.9070 1\n F F9 1 0.1825 0.1825 0.6988 1\n F F10 1 0.4869 0.4869 0.7700 1\n F F11 1 0.6600 0.6600 0.6228 1\n F F12 1 0.0157 0.0157 0.5499 1\n F F13 1 0.0222 0.0222 0.4069 1\n F F14 1 0.3438 0.3438 0.4804 1\n F F15 1 0.6782 0.6782 0.2539 1\n F F16 1 0.3724 0.3724 0.3097 1\n F F17 1 0.7022 0.7022 0.3537 1\n F F18 1 0.0008 0.0008 0.1152 1\n F F19 1 0.0174 0.0174 0.2147 1\n F F20 1 0.3254 0.3254 0.1587 1\n F F21 1 0.3758 0.3758 0.9829 1\n F F22 1 0.6863 0.6863 0.0598 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Pb5F16Mn\n_chemical_formula_sum \"Nd2 Pb5 F16 Mn1\"\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0533 0.0533 0.3080 1.0000\n Nd Nd2 1.0000 0.6440 0.6440 0.1599 1.0000\n Pb Pb1 1.0000 0.0346 0.0346 0.0166 1.0000\n Pb Pb2 1.0000 0.4297 0.4297 0.8719 1.0000\n Pb Pb3 1.0000 0.8105 0.8105 0.7315 1.0000\n Pb Pb4 1.0000 0.6766 0.6766 0.4502 1.0000\n Pb Pb5 1.0000 0.3064 0.3064 0.5874 1.0000\n F F1 1.0000 0.7764 0.7764 0.8342 1.0000\n F F2 1.0000 0.0845 0.0845 0.9070 1.0000\n F F3 1.0000 0.1825 0.1825 0.6988 1.0000\n F F4 1.0000 0.4869 0.4869 0.7700 1.0000\n F F5 1.0000 0.6600 0.6600 0.6228 1.0000\n F F6 1.0000 0.0157 0.0157 0.5499 1.0000\n F F7 1.0000 0.0222 0.0222 0.4069 1.0000\n F F8 1.0000 0.3438 0.3438 0.4804 1.0000\n F F9 1.0000 0.6782 0.6782 0.2539 1.0000\n F F10 1.0000 0.3724 0.3724 0.3097 1.0000\n F F11 1.0000 0.7022 0.7022 0.3537 1.0000\n F F12 1.0000 0.0008 0.0008 0.1152 1.0000\n F F13 1.0000 0.0174 0.0174 0.2147 1.0000\n F F14 1.0000 0.3254 0.3254 0.1587 1.0000\n F F15 1.0000 0.3758 0.3758 0.9829 1.0000\n F F16 1.0000 0.6863 0.6863 0.0598 1.0000\n Mn Mn1 1.0000 0.1422 0.1422 0.4647 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 9 and 3 that are 5.7900 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_La2PbF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2PbF8\n_chemical_formula_sum 'La2 Pb1 F8'\n_cell_volume 164.0541\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6435 0.6514 0.3257 1\n La La1 1 0.3319 0.3162 0.6571 1\n Pb Pb2 1 0.0252 0.9901 0.0115 1\n F F3 1 0.0517 0.6665 0.1456 1\n F F4 1 0.8018 0.5639 0.6302 1\n F F5 1 0.5974 0.0508 0.3363 1\n F F6 1 0.4965 0.2839 0.0181 1\n F F7 1 0.2508 0.8755 0.5371 1\n F F8 1 0.1417 0.3797 0.3477 1\n F F9 1 0.8705 0.1734 0.7397 1\n F F10 1 0.4503 0.7181 0.9176 1\n", + "output": "data_image0\n_chemical_formula_structural La2PbF8Zn\n_chemical_formula_sum \"La2 Pb1 F8 Zn1\"\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6435 0.6514 0.3257 1.0000\n La La2 1.0000 0.3319 0.3162 0.6571 1.0000\n Pb Pb1 1.0000 0.0252 0.9901 0.0115 1.0000\n F F1 1.0000 0.0517 0.6665 0.1456 1.0000\n F F2 1.0000 0.8018 0.5639 0.6302 1.0000\n F F3 1.0000 0.5974 0.0508 0.3363 1.0000\n F F4 1.0000 0.4965 0.2839 0.0181 1.0000\n F F5 1.0000 0.2508 0.8755 0.5371 1.0000\n F F6 1.0000 0.1417 0.3797 0.3477 1.0000\n F F7 1.0000 0.8705 0.1734 0.7397 1.0000\n F F8 1.0000 0.4503 0.7181 0.9176 1.0000\n Zn Zn1 1.0000 0.1405 0.6131 0.2100 1.0000\n" + }, + { + "action_prompt": "Insert Pu between atoms at indices 1 and 25 that are 1.4400 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ho4Zr3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho4Zr3O12\n_chemical_formula_sum 'Ho8 Zr6 O24'\n_cell_volume 493.4561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3880 0.8652 0.0981 1\n Ho Ho1 1 0.3101 0.6097 0.8183 1\n Ho Ho2 1 0.2977 0.6105 0.3189 1\n Ho Ho3 1 0.8583 0.6930 0.4475 1\n Ho Ho4 1 0.6899 0.3903 0.1817 1\n Ho Ho5 1 0.1417 0.3070 0.5525 1\n Ho Ho6 1 0.6120 0.1348 0.9019 1\n Ho Ho7 1 0.7023 0.3895 0.6811 1\n Zr Zr8 1 0.9919 0.9938 0.2474 1\n Zr Zr9 1 0.3917 0.8568 0.5946 1\n Zr Zr10 1 0.0081 0.0062 0.7526 1\n Zr Zr11 1 0.8537 0.6755 0.9468 1\n Zr Zr12 1 0.1463 0.3245 0.0532 1\n Zr Zr13 1 0.6083 0.1432 0.4054 1\n O O14 1 0.3207 0.9426 0.7841 1\n O O15 1 0.0327 0.8929 0.0890 1\n O O16 1 0.3163 0.9621 0.2953 1\n O O17 1 0.0751 0.9225 0.5937 1\n O O18 1 0.5886 0.8193 0.9622 1\n O O19 1 0.9248 0.6945 0.7919 1\n O O20 1 0.1730 0.5760 0.9659 1\n O O21 1 0.5663 0.8314 0.4621 1\n O O22 1 0.4084 0.5670 0.1579 1\n O O23 1 0.9261 0.6822 0.2788 1\n O O24 1 0.1853 0.5936 0.4705 1\n O O25 1 0.5916 0.4330 0.8421 1\n O O26 1 0.4290 0.5841 0.6580 1\n O O27 1 0.8270 0.4240 0.0341 1\n O O28 1 0.0752 0.3055 0.2081 1\n O O29 1 0.5710 0.4159 0.3420 1\n O O30 1 0.4114 0.1807 0.0378 1\n O O31 1 0.8147 0.4064 0.5295 1\n O O32 1 0.0739 0.3178 0.7212 1\n O O33 1 0.4337 0.1686 0.5379 1\n O O34 1 0.9673 0.1071 0.9110 1\n O O35 1 0.6793 0.0574 0.2159 1\n O O36 1 0.9249 0.0775 0.4063 1\n O O37 1 0.6837 0.0379 0.7047 1\n", + "output": "data_image0\n_chemical_formula_structural Ho8Zr6O24Pu\n_chemical_formula_sum \"Ho8 Zr6 O24 Pu1\"\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.3880 0.8652 0.0981 1.0000\n Ho Ho2 1.0000 0.3101 0.6097 0.8183 1.0000\n Ho Ho3 1.0000 0.2977 0.6105 0.3189 1.0000\n Ho Ho4 1.0000 0.8583 0.6930 0.4475 1.0000\n Ho Ho5 1.0000 0.6899 0.3903 0.1817 1.0000\n Ho Ho6 1.0000 0.1417 0.3070 0.5525 1.0000\n Ho Ho7 1.0000 0.6120 0.1348 0.9019 1.0000\n Ho Ho8 1.0000 0.7023 0.3895 0.6811 1.0000\n Zr Zr1 1.0000 0.9919 0.9938 0.2474 1.0000\n Zr Zr2 1.0000 0.3917 0.8568 0.5946 1.0000\n Zr Zr3 1.0000 0.0081 0.0062 0.7526 1.0000\n Zr Zr4 1.0000 0.8537 0.6755 0.9468 1.0000\n Zr Zr5 1.0000 0.1463 0.3245 0.0532 1.0000\n Zr Zr6 1.0000 0.6083 0.1432 0.4054 1.0000\n O O1 1.0000 0.3207 0.9426 0.7841 1.0000\n O O2 1.0000 0.0327 0.8929 0.0890 1.0000\n O O3 1.0000 0.3163 0.9621 0.2953 1.0000\n O O4 1.0000 0.0751 0.9225 0.5937 1.0000\n O O5 1.0000 0.5886 0.8193 0.9622 1.0000\n O O6 1.0000 0.9248 0.6945 0.7919 1.0000\n O O7 1.0000 0.1730 0.5760 0.9659 1.0000\n O O8 1.0000 0.5663 0.8314 0.4621 1.0000\n O O9 1.0000 0.4084 0.5670 0.1579 1.0000\n O O10 1.0000 0.9261 0.6822 0.2788 1.0000\n O O11 1.0000 0.1853 0.5936 0.4705 1.0000\n O O12 1.0000 0.5916 0.4330 0.8421 1.0000\n O O13 1.0000 0.4290 0.5841 0.6580 1.0000\n O O14 1.0000 0.8270 0.4240 0.0341 1.0000\n O O15 1.0000 0.0752 0.3055 0.2081 1.0000\n O O16 1.0000 0.5710 0.4159 0.3420 1.0000\n O O17 1.0000 0.4114 0.1807 0.0378 1.0000\n O O18 1.0000 0.8147 0.4064 0.5295 1.0000\n O O19 1.0000 0.0739 0.3178 0.7212 1.0000\n O O20 1.0000 0.4337 0.1686 0.5379 1.0000\n O O21 1.0000 0.9673 0.1071 0.9110 1.0000\n O O22 1.0000 0.6793 0.0574 0.2159 1.0000\n O O23 1.0000 0.9249 0.0775 0.4063 1.0000\n O O24 1.0000 0.6837 0.0379 0.7047 1.0000\n Pu Pu1 1.0000 0.4881 0.4980 0.8333 1.0000\n" + }, + { + "action_prompt": "Insert Lu between atoms at indices 25 and 23 that are 18.3900 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_SrLa11Mg3Ga9O34\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLa11Mg3Ga9O34\n_chemical_formula_sum 'Sr1 La11 Mg3 Ga9 O34'\n_cell_volume 741.0766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3272 0.3272 0.7975 1\n La La1 1 0.6892 0.6892 0.9649 1\n La La2 1 0.0055 0.0055 0.6252 1\n La La3 1 0.9848 0.9848 0.8731 1\n La La4 1 0.6702 0.6702 0.4605 1\n La La5 1 0.6527 0.6527 0.7047 1\n La La6 1 0.3368 0.3368 0.2933 1\n La La7 1 0.3304 0.3304 0.5384 1\n La La8 1 0.0045 0.0045 0.1263 1\n La La9 1 0.9963 0.9963 0.3734 1\n La La10 1 0.6631 0.6631 0.2073 1\n La La11 1 0.3362 0.3362 0.0399 1\n Mg Mg12 1 0.3116 0.3116 0.9193 1\n Mg Mg13 1 0.6783 0.6783 0.8276 1\n Mg Mg14 1 0.3492 0.3492 0.6608 1\n Ga Ga15 1 0.0038 0.0038 0.9998 1\n Ga Ga16 1 0.0009 0.0009 0.5000 1\n Ga Ga17 1 0.9778 0.9778 0.7542 1\n Ga Ga18 1 0.6664 0.6664 0.5846 1\n Ga Ga19 1 0.3333 0.3333 0.4162 1\n Ga Ga20 1 0.0000 0.0000 0.2499 1\n Ga Ga21 1 0.6664 0.6664 0.3335 1\n Ga Ga22 1 0.6681 0.6681 0.0847 1\n Ga Ga23 1 0.3334 0.3334 0.1669 1\n O O24 1 0.0269 0.5439 0.8700 1\n O O25 1 0.1439 0.6380 0.9669 1\n O O26 1 0.1276 0.1276 0.9458 1\n O O27 1 0.7178 0.2002 0.7007 1\n O O28 1 0.8096 0.2920 0.8004 1\n O O29 1 0.5439 0.0269 0.8700 1\n O O30 1 0.6380 0.1439 0.9669 1\n O O31 1 0.7957 0.7957 0.7717 1\n O O32 1 0.3633 0.8692 0.5334 1\n O O33 1 0.4617 0.9661 0.6360 1\n O O34 1 0.2002 0.7178 0.7007 1\n O O35 1 0.2920 0.8096 0.8004 1\n O O36 1 0.8573 0.8573 0.5561 1\n O O37 1 0.4773 0.4773 0.6068 1\n O O38 1 0.0317 0.5319 0.3670 1\n O O39 1 0.1347 0.6376 0.4657 1\n O O40 1 0.8692 0.3633 0.5334 1\n O O41 1 0.9661 0.4617 0.6360 1\n O O42 1 0.5282 0.5282 0.3891 1\n O O43 1 0.1398 0.1398 0.4440 1\n O O44 1 0.6992 0.1981 0.2002 1\n O O45 1 0.8016 0.3025 0.2994 1\n O O46 1 0.5319 0.0317 0.3670 1\n O O47 1 0.6376 0.1347 0.4657 1\n O O48 1 0.1950 0.1950 0.2224 1\n O O49 1 0.8058 0.8058 0.2778 1\n O O50 1 0.3695 0.8693 0.0349 1\n O O51 1 0.4696 0.9686 0.1334 1\n O O52 1 0.1981 0.6992 0.2002 1\n O O53 1 0.3025 0.8016 0.2994 1\n O O54 1 0.8611 0.8611 0.0545 1\n O O55 1 0.4728 0.4728 0.1113 1\n O O56 1 0.8693 0.3695 0.0349 1\n O O57 1 0.9686 0.4696 0.1334 1\n", + "output": "data_image0\n_chemical_formula_structural SrLa11Mg3Ga9O34Lu\n_chemical_formula_sum \"Sr1 La11 Mg3 Ga9 O34 Lu1\"\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3272 0.3272 0.7975 1.0000\n La La1 1.0000 0.6892 0.6892 0.9649 1.0000\n La La2 1.0000 0.0055 0.0055 0.6252 1.0000\n La La3 1.0000 0.9848 0.9848 0.8731 1.0000\n La La4 1.0000 0.6702 0.6702 0.4605 1.0000\n La La5 1.0000 0.6527 0.6527 0.7047 1.0000\n La La6 1.0000 0.3368 0.3368 0.2933 1.0000\n La La7 1.0000 0.3304 0.3304 0.5384 1.0000\n La La8 1.0000 0.0045 0.0045 0.1263 1.0000\n La La9 1.0000 0.9963 0.9963 0.3734 1.0000\n La La10 1.0000 0.6631 0.6631 0.2073 1.0000\n La La11 1.0000 0.3362 0.3362 0.0399 1.0000\n Mg Mg1 1.0000 0.3116 0.3116 0.9193 1.0000\n Mg Mg2 1.0000 0.6783 0.6783 0.8276 1.0000\n Mg Mg3 1.0000 0.3492 0.3492 0.6608 1.0000\n Ga Ga1 1.0000 0.0038 0.0038 0.9998 1.0000\n Ga Ga2 1.0000 0.0009 0.0009 0.5000 1.0000\n Ga Ga3 1.0000 0.9778 0.9778 0.7542 1.0000\n Ga Ga4 1.0000 0.6664 0.6664 0.5846 1.0000\n Ga Ga5 1.0000 0.3333 0.3333 0.4162 1.0000\n Ga Ga6 1.0000 0.0000 0.0000 0.2499 1.0000\n Ga Ga7 1.0000 0.6664 0.6664 0.3335 1.0000\n Ga Ga8 1.0000 0.6681 0.6681 0.0847 1.0000\n Ga Ga9 1.0000 0.3334 0.3334 0.1669 1.0000\n O O1 1.0000 0.0269 0.5439 0.8700 1.0000\n O O2 1.0000 0.1439 0.6380 0.9669 1.0000\n O O3 1.0000 0.1276 0.1276 0.9458 1.0000\n O O4 1.0000 0.7178 0.2002 0.7007 1.0000\n O O5 1.0000 0.8096 0.2920 0.8004 1.0000\n O O6 1.0000 0.5439 0.0269 0.8700 1.0000\n O O7 1.0000 0.6380 0.1439 0.9669 1.0000\n O O8 1.0000 0.7957 0.7957 0.7717 1.0000\n O O9 1.0000 0.3633 0.8692 0.5334 1.0000\n O O10 1.0000 0.4617 0.9661 0.6360 1.0000\n O O11 1.0000 0.2002 0.7178 0.7007 1.0000\n O O12 1.0000 0.2920 0.8096 0.8004 1.0000\n O O13 1.0000 0.8573 0.8573 0.5561 1.0000\n O O14 1.0000 0.4773 0.4773 0.6068 1.0000\n O O15 1.0000 0.0317 0.5319 0.3670 1.0000\n O O16 1.0000 0.1347 0.6376 0.4657 1.0000\n O O17 1.0000 0.8692 0.3633 0.5334 1.0000\n O O18 1.0000 0.9661 0.4617 0.6360 1.0000\n O O19 1.0000 0.5282 0.5282 0.3891 1.0000\n O O20 1.0000 0.1398 0.1398 0.4440 1.0000\n O O21 1.0000 0.6992 0.1981 0.2002 1.0000\n O O22 1.0000 0.8016 0.3025 0.2994 1.0000\n O O23 1.0000 0.5319 0.0317 0.3670 1.0000\n O O24 1.0000 0.6376 0.1347 0.4657 1.0000\n O O25 1.0000 0.1950 0.1950 0.2224 1.0000\n O O26 1.0000 0.8058 0.8058 0.2778 1.0000\n O O27 1.0000 0.3695 0.8693 0.0349 1.0000\n O O28 1.0000 0.4696 0.9686 0.1334 1.0000\n O O29 1.0000 0.1981 0.6992 0.2002 1.0000\n O O30 1.0000 0.3025 0.8016 0.2994 1.0000\n O O31 1.0000 0.8611 0.8611 0.0545 1.0000\n O O32 1.0000 0.4728 0.4728 0.1113 1.0000\n O O33 1.0000 0.8693 0.3695 0.0349 1.0000\n O O34 1.0000 0.9686 0.4696 0.1334 1.0000\n Lu Lu1 1.0000 0.3028 0.3826 0.2962 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 11 and 10 that are 2.7300 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_KLiSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSO4\n_chemical_formula_sum 'K2 Li2 S2 O8'\n_cell_volume 207.4739\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.1803 1\n K K1 1 0.0000 0.0000 0.6803 1\n Li Li2 1 0.3333 0.6667 0.4932 1\n Li Li3 1 0.6667 0.3333 0.9932 1\n S S4 1 0.3333 0.6667 0.8831 1\n S S5 1 0.6667 0.3333 0.3831 1\n O O6 1 0.9402 0.3395 0.4380 1\n O O7 1 0.6008 0.6605 0.9380 1\n O O8 1 0.6605 0.6008 0.4380 1\n O O9 1 0.3992 0.0598 0.4380 1\n O O10 1 0.3333 0.6667 0.7139 1\n O O11 1 0.6667 0.3333 0.2139 1\n O O12 1 0.3395 0.9402 0.9380 1\n O O13 1 0.0598 0.3992 0.9380 1\n", + "output": "data_image0\n_chemical_formula_structural K2Li2S2O8Md\n_chemical_formula_sum \"K2 Li2 S2 O8 Md1\"\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.1803 1.0000\n K K2 1.0000 0.0000 0.0000 0.6803 1.0000\n Li Li1 1.0000 0.3333 0.6667 0.4932 1.0000\n Li Li2 1.0000 0.6667 0.3333 0.9932 1.0000\n S S1 1.0000 0.3333 0.6667 0.8831 1.0000\n S S2 1.0000 0.6667 0.3333 0.3831 1.0000\n O O1 1.0000 0.9402 0.3395 0.4380 1.0000\n O O2 1.0000 0.6008 0.6605 0.9380 1.0000\n O O3 1.0000 0.6605 0.6008 0.4380 1.0000\n O O4 1.0000 0.3992 0.0598 0.4380 1.0000\n O O5 1.0000 0.3333 0.6667 0.7139 1.0000\n O O6 1.0000 0.6667 0.3333 0.2139 1.0000\n O O7 1.0000 0.3395 0.9402 0.9380 1.0000\n O O8 1.0000 0.0598 0.3992 0.9380 1.0000\n Md Md1 1.0000 0.4961 0.5039 0.4698 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 21 and 46 that are 10.4800 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti45Se16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti45Se16\n_chemical_formula_sum 'Ti45 Se16'\n_cell_volume 1009.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2721 0.3436 0.5440 1\n Ti Ti1 1 0.6586 0.9325 0.3150 1\n Ti Ti2 1 0.6480 0.5303 0.2877 1\n Ti Ti3 1 0.6227 0.3327 0.2431 1\n Ti Ti4 1 0.4409 0.4407 0.8809 1\n Ti Ti5 1 0.3585 0.4701 0.7131 1\n Ti Ti6 1 0.3812 0.6679 0.7565 1\n Ti Ti7 1 0.4734 0.6317 0.9423 1\n Ti Ti8 1 0.5679 0.1657 0.1342 1\n Ti Ti9 1 0.9656 0.9552 0.9265 1\n Ti Ti10 1 0.7334 0.6580 0.4561 1\n Ti Ti11 1 0.5617 0.5589 0.1188 1\n Ti Ti12 1 0.6978 0.0999 0.4010 1\n Ti Ti13 1 0.1344 0.0662 0.2685 1\n Ti Ti14 1 0.7402 0.8609 0.4735 1\n Ti Ti15 1 0.3027 0.9008 0.5990 1\n Ti Ti16 1 0.7821 0.0197 0.5620 1\n Ti Ti17 1 0.1849 0.2514 0.3728 1\n Ti Ti18 1 0.7820 0.4856 0.5590 1\n Ti Ti19 1 0.1839 0.7955 0.3598 1\n Ti Ti20 1 0.2620 0.1398 0.5265 1\n Ti Ti21 1 0.9948 0.7963 0.9861 1\n Ti Ti22 1 0.0924 0.8751 0.1786 1\n Ti Ti23 1 0.0008 0.5001 0.9997 1\n Ti Ti24 1 0.8977 0.3364 0.7939 1\n Ti Ti25 1 0.9128 0.1253 0.8211 1\n Ti Ti26 1 0.9157 0.5507 0.8275 1\n Ti Ti27 1 0.0882 0.4494 0.1730 1\n Ti Ti28 1 0.5232 0.9088 0.0424 1\n Ti Ti29 1 0.4350 0.8345 0.8657 1\n Ti Ti30 1 0.5289 0.3687 0.0578 1\n Ti Ti31 1 0.5547 0.7539 0.1047 1\n Ti Ti32 1 0.2932 0.6146 0.5796 1\n Ti Ti33 1 0.1067 0.6633 0.2061 1\n Ti Ti34 1 0.8215 0.2057 0.6400 1\n Ti Ti35 1 0.4473 0.2461 0.8951 1\n Ti Ti36 1 0.0074 0.2035 0.0135 1\n Ti Ti37 1 0.8683 0.9347 0.7302 1\n Ti Ti38 1 0.7117 0.3863 0.4206 1\n Ti Ti39 1 0.2236 0.5155 0.4409 1\n Ti Ti40 1 0.3450 0.0688 0.6839 1\n Ti Ti41 1 0.2188 0.9806 0.4372 1\n Ti Ti42 1 0.4803 0.0913 0.9564 1\n Ti Ti43 1 0.8180 0.7494 0.6278 1\n Ti Ti44 1 0.0384 0.0450 0.0724 1\n Se Se45 1 0.0294 0.6502 0.0540 1\n Se Se46 1 0.1796 0.6364 0.3472 1\n Se Se47 1 0.3765 0.2185 0.7499 1\n Se Se48 1 0.6387 0.1844 0.2790 1\n Se Se49 1 0.9726 0.3496 0.9462 1\n Se Se50 1 0.2636 0.7583 0.5185 1\n Se Se51 1 0.5894 0.9979 0.1749 1\n Se Se52 1 0.0709 0.2889 0.1405 1\n Se Se53 1 0.3642 0.8165 0.7211 1\n Se Se54 1 0.1615 0.4154 0.3185 1\n Se Se55 1 0.8437 0.5847 0.6818 1\n Se Se56 1 0.6290 0.7819 0.2499 1\n Se Se57 1 0.8274 0.3647 0.6530 1\n Se Se58 1 0.7395 0.2426 0.4821 1\n Se Se59 1 0.4147 0.0027 0.8238 1\n Se Se60 1 0.9320 0.7112 0.8592 1\n", + "output": "data_image0\n_chemical_formula_structural Ti45Se16N\n_chemical_formula_sum \"Ti45 Se16 N1\"\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.2721 0.3436 0.5440 1.0000\n Ti Ti2 1.0000 0.6586 0.9325 0.3150 1.0000\n Ti Ti3 1.0000 0.6480 0.5303 0.2877 1.0000\n Ti Ti4 1.0000 0.6227 0.3327 0.2431 1.0000\n Ti Ti5 1.0000 0.4409 0.4407 0.8809 1.0000\n Ti Ti6 1.0000 0.3585 0.4701 0.7131 1.0000\n Ti Ti7 1.0000 0.3812 0.6679 0.7565 1.0000\n Ti Ti8 1.0000 0.4734 0.6317 0.9423 1.0000\n Ti Ti9 1.0000 0.5679 0.1657 0.1342 1.0000\n Ti Ti10 1.0000 0.9656 0.9552 0.9265 1.0000\n Ti Ti11 1.0000 0.7334 0.6580 0.4561 1.0000\n Ti Ti12 1.0000 0.5617 0.5589 0.1188 1.0000\n Ti Ti13 1.0000 0.6978 0.0999 0.4010 1.0000\n Ti Ti14 1.0000 0.1344 0.0662 0.2685 1.0000\n Ti Ti15 1.0000 0.7402 0.8609 0.4735 1.0000\n Ti Ti16 1.0000 0.3027 0.9008 0.5990 1.0000\n Ti Ti17 1.0000 0.7821 0.0197 0.5620 1.0000\n Ti Ti18 1.0000 0.1849 0.2514 0.3728 1.0000\n Ti Ti19 1.0000 0.7820 0.4856 0.5590 1.0000\n Ti Ti20 1.0000 0.1839 0.7955 0.3598 1.0000\n Ti Ti21 1.0000 0.2620 0.1398 0.5265 1.0000\n Ti Ti22 1.0000 0.9948 0.7963 0.9862 1.0000\n Ti Ti23 1.0000 0.0924 0.8751 0.1786 1.0000\n Ti Ti24 1.0000 0.0008 0.5001 0.9997 1.0000\n Ti Ti25 1.0000 0.8977 0.3364 0.7939 1.0000\n Ti Ti26 1.0000 0.9128 0.1253 0.8211 1.0000\n Ti Ti27 1.0000 0.9157 0.5507 0.8275 1.0000\n Ti Ti28 1.0000 0.0882 0.4494 0.1730 1.0000\n Ti Ti29 1.0000 0.5232 0.9088 0.0424 1.0000\n Ti Ti30 1.0000 0.4350 0.8345 0.8657 1.0000\n Ti Ti31 1.0000 0.5289 0.3687 0.0578 1.0000\n Ti Ti32 1.0000 0.5547 0.7539 0.1047 1.0000\n Ti Ti33 1.0000 0.2932 0.6146 0.5796 1.0000\n Ti Ti34 1.0000 0.1067 0.6633 0.2061 1.0000\n Ti Ti35 1.0000 0.8215 0.2057 0.6400 1.0000\n Ti Ti36 1.0000 0.4473 0.2461 0.8951 1.0000\n Ti Ti37 1.0000 0.0074 0.2035 0.0135 1.0000\n Ti Ti38 1.0000 0.8683 0.9347 0.7302 1.0000\n Ti Ti39 1.0000 0.7117 0.3863 0.4206 1.0000\n Ti Ti40 1.0000 0.2236 0.5155 0.4409 1.0000\n Ti Ti41 1.0000 0.3450 0.0688 0.6839 1.0000\n Ti Ti42 1.0000 0.2188 0.9806 0.4372 1.0000\n Ti Ti43 1.0000 0.4803 0.0913 0.9564 1.0000\n Ti Ti44 1.0000 0.8180 0.7494 0.6278 1.0000\n Ti Ti45 1.0000 0.0384 0.0450 0.0724 1.0000\n Se Se1 1.0000 0.0294 0.6502 0.0540 1.0000\n Se Se2 1.0000 0.1796 0.6364 0.3472 1.0000\n Se Se3 1.0000 0.3765 0.2185 0.7499 1.0000\n Se Se4 1.0000 0.6387 0.1844 0.2790 1.0000\n Se Se5 1.0000 0.9726 0.3496 0.9462 1.0000\n Se Se6 1.0000 0.2636 0.7583 0.5185 1.0000\n Se Se7 1.0000 0.5894 0.9979 0.1749 1.0000\n Se Se8 1.0000 0.0709 0.2889 0.1405 1.0000\n Se Se9 1.0000 0.3642 0.8165 0.7211 1.0000\n Se Se10 1.0000 0.1615 0.4154 0.3185 1.0000\n Se Se11 1.0000 0.8437 0.5847 0.6818 1.0000\n Se Se12 1.0000 0.6290 0.7819 0.2499 1.0000\n Se Se13 1.0000 0.8274 0.3647 0.6530 1.0000\n Se Se14 1.0000 0.7395 0.2426 0.4821 1.0000\n Se Se15 1.0000 0.4147 0.0027 0.8238 1.0000\n Se Se16 1.0000 0.9320 0.7112 0.8592 1.0000\n N N1 1.0000 0.2630 0.6527 0.4125 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 16 and 15 that are 2.1000 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi4O5\n_chemical_formula_sum 'Bi8 O10'\n_cell_volume 343.2116\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1989 0.5411 0.7450 1\n Bi Bi1 1 0.2359 0.0310 0.7587 1\n Bi Bi2 1 0.7666 0.9620 0.7017 1\n Bi Bi3 1 0.7122 0.4408 0.7975 1\n Bi Bi4 1 0.0310 0.2359 0.2587 1\n Bi Bi5 1 0.4408 0.7122 0.2975 1\n Bi Bi6 1 0.5411 0.1989 0.2450 1\n Bi Bi7 1 0.9620 0.7666 0.2017 1\n O O8 1 0.2408 0.7639 0.0003 1\n O O9 1 0.9780 0.0223 0.9697 1\n O O10 1 0.4857 0.5401 0.6436 1\n O O11 1 0.1688 0.2919 0.5559 1\n O O12 1 0.6965 0.8644 0.3607 1\n O O13 1 0.7639 0.2408 0.5003 1\n O O14 1 0.0223 0.9780 0.4697 1\n O O15 1 0.5401 0.4857 0.1436 1\n O O16 1 0.2919 0.1688 0.0559 1\n O O17 1 0.8644 0.6965 0.8607 1\n", + "output": "data_image0\n_chemical_formula_structural Bi8O10Ra\n_chemical_formula_sum \"Bi8 O10 Ra1\"\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1989 0.5411 0.7450 1.0000\n Bi Bi2 1.0000 0.2359 0.0310 0.7587 1.0000\n Bi Bi3 1.0000 0.7666 0.9620 0.7017 1.0000\n Bi Bi4 1.0000 0.7122 0.4408 0.7975 1.0000\n Bi Bi5 1.0000 0.0310 0.2359 0.2587 1.0000\n Bi Bi6 1.0000 0.4408 0.7122 0.2975 1.0000\n Bi Bi7 1.0000 0.5411 0.1989 0.2450 1.0000\n Bi Bi8 1.0000 0.9620 0.7666 0.2017 1.0000\n O O1 1.0000 0.2408 0.7639 0.0003 1.0000\n O O2 1.0000 0.9780 0.0223 0.9697 1.0000\n O O3 1.0000 0.4857 0.5401 0.6436 1.0000\n O O4 1.0000 0.1688 0.2919 0.5559 1.0000\n O O5 1.0000 0.6965 0.8644 0.3607 1.0000\n O O6 1.0000 0.7639 0.2408 0.5003 1.0000\n O O7 1.0000 0.0223 0.9780 0.4697 1.0000\n O O8 1.0000 0.5401 0.4857 0.1436 1.0000\n O O9 1.0000 0.2919 0.1688 0.0559 1.0000\n O O10 1.0000 0.8644 0.6965 0.8607 1.0000\n Ra Ra1 1.0000 0.4504 0.3712 0.1119 1.0000\n" + }, + { + "action_prompt": "Insert C between atoms at indices 19 and 26 that are 0.9400 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Cu9S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9S5\n_chemical_formula_sum 'Cu18 S10'\n_cell_volume 415.3199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0464 0.4544 0.1501 1\n Cu Cu1 1 0.9538 0.0520 0.8499 1\n Cu Cu2 1 0.0462 0.9480 0.1501 1\n Cu Cu3 1 0.1515 0.3494 0.4535 1\n Cu Cu4 1 0.9536 0.5456 0.8499 1\n Cu Cu5 1 0.4457 0.5548 0.3476 1\n Cu Cu6 1 0.3477 0.6519 0.0436 1\n Cu Cu7 1 0.2563 0.7494 0.7447 1\n Cu Cu8 1 0.1509 0.8489 0.4488 1\n Cu Cu9 1 0.6505 0.8489 0.9542 1\n Cu Cu10 1 0.5460 0.9535 0.6508 1\n Cu Cu11 1 0.4540 0.0465 0.3492 1\n Cu Cu12 1 0.8491 0.1511 0.5512 1\n Cu Cu13 1 0.3495 0.1511 0.0458 1\n Cu Cu14 1 0.6523 0.3481 0.9564 1\n Cu Cu15 1 0.5543 0.4452 0.6524 1\n Cu Cu16 1 0.8485 0.6506 0.5465 1\n Cu Cu17 1 0.7437 0.2506 0.2553 1\n S S18 1 0.8987 0.8500 0.7006 1\n S S19 1 0.9026 0.3497 0.6995 1\n S S20 1 0.0974 0.6503 0.3005 1\n S S21 1 0.2995 0.9530 0.8996 1\n S S22 1 0.1013 0.1500 0.2994 1\n S S23 1 0.4976 0.2501 0.5017 1\n S S24 1 0.2987 0.4481 0.8990 1\n S S25 1 0.7013 0.5519 0.1010 1\n S S26 1 0.5024 0.7499 0.4983 1\n S S27 1 0.7005 0.0470 0.1004 1\n", + "output": "data_image0\n_chemical_formula_structural Cu18S10C\n_chemical_formula_sum \"Cu18 S10 C1\"\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.0464 0.4544 0.1501 1.0000\n Cu Cu2 1.0000 0.9538 0.0520 0.8499 1.0000\n Cu Cu3 1.0000 0.0462 0.9480 0.1501 1.0000\n Cu Cu4 1.0000 0.1515 0.3494 0.4535 1.0000\n Cu Cu5 1.0000 0.9536 0.5456 0.8499 1.0000\n Cu Cu6 1.0000 0.4457 0.5548 0.3476 1.0000\n Cu Cu7 1.0000 0.3477 0.6519 0.0436 1.0000\n Cu Cu8 1.0000 0.2563 0.7494 0.7447 1.0000\n Cu Cu9 1.0000 0.1509 0.8489 0.4488 1.0000\n Cu Cu10 1.0000 0.6505 0.8489 0.9542 1.0000\n Cu Cu11 1.0000 0.5460 0.9535 0.6508 1.0000\n Cu Cu12 1.0000 0.4540 0.0465 0.3492 1.0000\n Cu Cu13 1.0000 0.8491 0.1511 0.5512 1.0000\n Cu Cu14 1.0000 0.3495 0.1511 0.0458 1.0000\n Cu Cu15 1.0000 0.6523 0.3481 0.9564 1.0000\n Cu Cu16 1.0000 0.5543 0.4452 0.6524 1.0000\n Cu Cu17 1.0000 0.8485 0.6506 0.5465 1.0000\n Cu Cu18 1.0000 0.7437 0.2506 0.2553 1.0000\n S S1 1.0000 0.8987 0.8500 0.7006 1.0000\n S S2 1.0000 0.9026 0.3497 0.6995 1.0000\n S S3 1.0000 0.0974 0.6503 0.3005 1.0000\n S S4 1.0000 0.2995 0.9530 0.8996 1.0000\n S S5 1.0000 0.1013 0.1500 0.2994 1.0000\n S S6 1.0000 0.4976 0.2501 0.5017 1.0000\n S S7 1.0000 0.2987 0.4481 0.8990 1.0000\n S S8 1.0000 0.7013 0.5519 0.1010 1.0000\n S S9 1.0000 0.5024 0.7499 0.4983 1.0000\n S S10 1.0000 0.7005 0.0470 0.1004 1.0000\n C C1 1.0000 0.8057 0.4466 0.6508 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 1 and 18 that are 16.7000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Sc22Fe7S40\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc22Fe7S40\n_chemical_formula_sum 'Sc22 Fe7 S40'\n_cell_volume 1427.4252\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.4585 0.0249 0.9968 1\n Sc Sc1 1 0.5038 0.0143 0.0975 1\n Sc Sc2 1 0.4626 0.0111 0.2027 1\n Sc Sc3 1 0.5046 0.4939 0.0977 1\n Sc Sc4 1 0.5030 0.4923 0.2022 1\n Sc Sc5 1 0.5031 0.0119 0.2991 1\n Sc Sc6 1 0.4518 0.0171 0.4067 1\n Sc Sc7 1 0.0098 0.4981 0.0982 1\n Sc Sc8 1 0.5028 0.4913 0.2992 1\n Sc Sc9 1 0.5096 0.4796 0.4047 1\n Sc Sc10 1 0.9973 0.4609 0.6046 1\n Sc Sc11 1 0.0031 0.5017 0.7001 1\n Sc Sc12 1 0.5072 0.4889 0.4968 1\n Sc Sc13 1 0.0050 0.4968 0.3006 1\n Sc Sc14 1 0.4968 0.5006 0.6029 1\n Sc Sc15 1 -0.0013 0.4599 0.8045 1\n Sc Sc16 1 0.4675 0.0017 0.8031 1\n Sc Sc17 1 0.0061 0.5006 0.9014 1\n Sc Sc18 1 0.4670 0.9967 0.6044 1\n Sc Sc19 1 0.0090 0.4993 0.4967 1\n Sc Sc20 1 0.4974 0.4997 0.8023 1\n Sc Sc21 1 0.5040 0.4995 0.9995 1\n Fe Fe22 1 0.9117 0.8655 0.1720 1\n Fe Fe23 1 0.9139 0.8540 0.3745 1\n Fe Fe24 1 0.4940 0.4971 0.6975 1\n Fe Fe25 1 0.9121 0.9060 0.5691 1\n Fe Fe26 1 0.4835 0.4893 0.9005 1\n Fe Fe27 1 0.9166 0.9085 0.7699 1\n Fe Fe28 1 0.9275 0.8567 0.9705 1\n S S29 1 0.2503 0.2535 0.0505 1\n S S30 1 0.2485 0.7430 0.0503 1\n S S31 1 0.2472 0.2559 0.1485 1\n S S32 1 0.7333 0.2567 0.0506 1\n S S33 1 0.2473 0.2562 0.2509 1\n S S34 1 0.2834 0.7392 0.1477 1\n S S35 1 0.2476 0.7403 0.2512 1\n S S36 1 0.7460 0.7537 0.0495 1\n S S37 1 0.2480 0.2548 0.3488 1\n S S38 1 0.7425 0.2476 0.1508 1\n S S39 1 0.7354 0.2570 0.2505 1\n S S40 1 0.7415 0.7558 0.1509 1\n S S41 1 0.2416 0.2642 0.4501 1\n S S42 1 0.2848 0.7424 0.3469 1\n S S43 1 0.7420 0.7553 0.2495 1\n S S44 1 0.2456 0.7446 0.4507 1\n S S45 1 0.7445 0.2453 0.3506 1\n S S46 1 0.2457 0.2511 0.5502 1\n S S47 1 0.7431 0.7569 0.3502 1\n S S48 1 0.7353 0.2668 0.4503 1\n S S49 1 0.2487 0.2528 0.6513 1\n S S50 1 0.2655 0.7225 0.5515 1\n S S51 1 0.2482 0.7399 0.6527 1\n S S52 1 0.7332 0.2700 0.5505 1\n S S53 1 0.7377 0.7617 0.4492 1\n S S54 1 0.2515 0.2557 0.7487 1\n S S55 1 0.7214 0.2665 0.6542 1\n S S56 1 0.7554 0.7497 0.5527 1\n S S57 1 0.2504 0.2533 0.8506 1\n S S58 1 0.2741 0.7163 0.7481 1\n S S59 1 0.7567 0.7497 0.6473 1\n S S60 1 0.2531 0.2692 0.9461 1\n S S61 1 0.2505 0.7412 0.8514 1\n S S62 1 0.7283 0.2738 0.7481 1\n S S63 1 0.7579 0.7494 0.7520 1\n S S64 1 0.7193 0.2717 0.8540 1\n S S65 1 0.2928 0.7236 0.9441 1\n S S66 1 0.7450 0.2465 0.9498 1\n S S67 1 0.7596 0.7486 0.8465 1\n S S68 1 0.7440 0.7547 0.9519 1\n", + "output": "data_image0\n_chemical_formula_structural Sc22Fe7S40N\n_chemical_formula_sum \"Sc22 Fe7 S40 N1\"\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.4585 0.0249 0.9968 1.0000\n Sc Sc2 1.0000 0.5038 0.0143 0.0975 1.0000\n Sc Sc3 1.0000 0.4626 0.0111 0.2027 1.0000\n Sc Sc4 1.0000 0.5046 0.4939 0.0977 1.0000\n Sc Sc5 1.0000 0.5030 0.4923 0.2022 1.0000\n Sc Sc6 1.0000 0.5031 0.0119 0.2991 1.0000\n Sc Sc7 1.0000 0.4518 0.0171 0.4067 1.0000\n Sc Sc8 1.0000 0.0098 0.4981 0.0982 1.0000\n Sc Sc9 1.0000 0.5028 0.4913 0.2992 1.0000\n Sc Sc10 1.0000 0.5096 0.4796 0.4047 1.0000\n Sc Sc11 1.0000 0.9973 0.4609 0.6046 1.0000\n Sc Sc12 1.0000 0.0031 0.5017 0.7001 1.0000\n Sc Sc13 1.0000 0.5072 0.4889 0.4968 1.0000\n Sc Sc14 1.0000 0.0050 0.4968 0.3006 1.0000\n Sc Sc15 1.0000 0.4968 0.5006 0.6029 1.0000\n Sc Sc16 1.0000 0.9987 0.4599 0.8045 1.0000\n Sc Sc17 1.0000 0.4675 0.0017 0.8031 1.0000\n Sc Sc18 1.0000 0.0061 0.5006 0.9014 1.0000\n Sc Sc19 1.0000 0.4670 0.9967 0.6044 1.0000\n Sc Sc20 1.0000 0.0090 0.4993 0.4967 1.0000\n Sc Sc21 1.0000 0.4974 0.4997 0.8023 1.0000\n Sc Sc22 1.0000 0.5040 0.4995 0.9995 1.0000\n Fe Fe1 1.0000 0.9117 0.8655 0.1720 1.0000\n Fe Fe2 1.0000 0.9139 0.8540 0.3745 1.0000\n Fe Fe3 1.0000 0.4940 0.4971 0.6975 1.0000\n Fe Fe4 1.0000 0.9121 0.9060 0.5691 1.0000\n Fe Fe5 1.0000 0.4835 0.4893 0.9005 1.0000\n Fe Fe6 1.0000 0.9166 0.9085 0.7699 1.0000\n Fe Fe7 1.0000 0.9275 0.8567 0.9705 1.0000\n S S1 1.0000 0.2503 0.2535 0.0505 1.0000\n S S2 1.0000 0.2485 0.7430 0.0503 1.0000\n S S3 1.0000 0.2472 0.2559 0.1485 1.0000\n S S4 1.0000 0.7333 0.2567 0.0506 1.0000\n S S5 1.0000 0.2473 0.2562 0.2509 1.0000\n S S6 1.0000 0.2834 0.7392 0.1477 1.0000\n S S7 1.0000 0.2476 0.7403 0.2512 1.0000\n S S8 1.0000 0.7460 0.7537 0.0495 1.0000\n S S9 1.0000 0.2480 0.2548 0.3488 1.0000\n S S10 1.0000 0.7425 0.2476 0.1508 1.0000\n S S11 1.0000 0.7354 0.2570 0.2505 1.0000\n S S12 1.0000 0.7415 0.7558 0.1509 1.0000\n S S13 1.0000 0.2416 0.2642 0.4501 1.0000\n S S14 1.0000 0.2848 0.7424 0.3469 1.0000\n S S15 1.0000 0.7420 0.7553 0.2495 1.0000\n S S16 1.0000 0.2456 0.7446 0.4507 1.0000\n S S17 1.0000 0.7445 0.2453 0.3506 1.0000\n S S18 1.0000 0.2457 0.2511 0.5502 1.0000\n S S19 1.0000 0.7431 0.7569 0.3502 1.0000\n S S20 1.0000 0.7353 0.2668 0.4503 1.0000\n S S21 1.0000 0.2487 0.2528 0.6513 1.0000\n S S22 1.0000 0.2655 0.7225 0.5515 1.0000\n S S23 1.0000 0.2482 0.7399 0.6527 1.0000\n S S24 1.0000 0.7332 0.2700 0.5505 1.0000\n S S25 1.0000 0.7377 0.7617 0.4492 1.0000\n S S26 1.0000 0.2515 0.2557 0.7487 1.0000\n S S27 1.0000 0.7214 0.2665 0.6542 1.0000\n S S28 1.0000 0.7554 0.7497 0.5527 1.0000\n S S29 1.0000 0.2504 0.2533 0.8506 1.0000\n S S30 1.0000 0.2741 0.7163 0.7481 1.0000\n S S31 1.0000 0.7567 0.7497 0.6473 1.0000\n S S32 1.0000 0.2531 0.2692 0.9461 1.0000\n S S33 1.0000 0.2505 0.7412 0.8514 1.0000\n S S34 1.0000 0.7283 0.2738 0.7481 1.0000\n S S35 1.0000 0.7579 0.7494 0.7520 1.0000\n S S36 1.0000 0.7193 0.2717 0.8540 1.0000\n S S37 1.0000 0.2928 0.7236 0.9441 1.0000\n S S38 1.0000 0.7450 0.2465 0.9498 1.0000\n S S39 1.0000 0.7596 0.7486 0.8465 1.0000\n S S40 1.0000 0.7440 0.7547 0.9519 1.0000\n N N1 1.0000 0.4769 0.7327 0.4681 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 12 and 54 that are 4.2800 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuO4\n_chemical_formula_sum 'Fe16 Cu8 O32'\n_cell_volume 617.3658\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9995 0.9995 0.0008 1\n Fe Fe1 1 0.0082 0.0082 0.2479 1\n Fe Fe2 1 0.1300 0.6211 0.1568 1\n Fe Fe3 1 0.6191 0.6191 0.0348 1\n Fe Fe4 1 0.0197 0.0197 0.4942 1\n Fe Fe5 1 0.6211 0.1300 0.1568 1\n Fe Fe6 1 0.1317 0.6341 0.4050 1\n Fe Fe7 1 0.0117 0.0117 0.7474 1\n Fe Fe8 1 0.6272 0.6272 0.2814 1\n Fe Fe9 1 0.2360 0.2360 0.5662 1\n Fe Fe10 1 0.6341 0.1317 0.4050 1\n Fe Fe11 1 0.1275 0.6265 0.6551 1\n Fe Fe12 1 0.2327 0.2327 0.8152 1\n Fe Fe13 1 0.6265 0.1275 0.6551 1\n Fe Fe14 1 0.1229 0.6141 0.9067 1\n Fe Fe15 1 0.6141 0.1229 0.9067 1\n Cu Cu16 1 0.2438 0.2438 0.0640 1\n Cu Cu17 1 0.2463 0.2463 0.3150 1\n Cu Cu18 1 0.6202 0.6202 0.1575 1\n Cu Cu19 1 0.6300 0.6300 0.4041 1\n Cu Cu20 1 0.6276 0.6276 0.5296 1\n Cu Cu21 1 0.6252 0.6252 0.6568 1\n Cu Cu22 1 0.6226 0.6226 0.7818 1\n Cu Cu23 1 0.6172 0.6172 0.9075 1\n O O24 1 0.3864 0.3864 0.0953 1\n O O25 1 0.3803 0.3803 0.2133 1\n O O26 1 0.3729 0.8417 0.0985 1\n O O27 1 0.8417 0.3729 0.0985 1\n O O28 1 0.3986 0.8764 0.2166 1\n O O29 1 0.3954 0.3954 0.3436 1\n O O30 1 0.3626 0.3626 0.4687 1\n O O31 1 0.3913 0.8467 0.3473 1\n O O32 1 0.8708 0.8708 0.0985 1\n O O33 1 0.8764 0.3986 0.2166 1\n O O34 1 0.8467 0.3913 0.3473 1\n O O35 1 0.8653 0.8653 0.2195 1\n O O36 1 0.4171 0.8770 0.4616 1\n O O37 1 0.3589 0.3589 0.6017 1\n O O38 1 0.3627 0.3627 0.7173 1\n O O39 1 0.3823 0.8397 0.5964 1\n O O40 1 0.8948 0.8948 0.3440 1\n O O41 1 0.8770 0.4171 0.4616 1\n O O42 1 0.8397 0.3823 0.5964 1\n O O43 1 0.8958 0.8958 0.4598 1\n O O44 1 0.4067 0.8674 0.7161 1\n O O45 1 0.3575 0.3575 0.8507 1\n O O46 1 0.3723 0.3723 0.9630 1\n O O47 1 0.3712 0.8404 0.8475 1\n O O48 1 0.8894 0.8894 0.5933 1\n O O49 1 0.8674 0.4067 0.7161 1\n O O50 1 0.8876 0.8876 0.7113 1\n O O51 1 0.8404 0.3712 0.8475 1\n O O52 1 0.3948 0.8646 0.9674 1\n O O53 1 0.8646 0.3948 0.9674 1\n O O54 1 0.8763 0.8763 0.8467 1\n O O55 1 0.8603 0.8603 0.9692 1\n", + "output": "data_image0\n_chemical_formula_structural Fe16Cu8O32Sg\n_chemical_formula_sum \"Fe16 Cu8 O32 Sg1\"\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.9995 0.9995 0.0008 1.0000\n Fe Fe2 1.0000 0.0082 0.0082 0.2479 1.0000\n Fe Fe3 1.0000 0.1300 0.6211 0.1568 1.0000\n Fe Fe4 1.0000 0.6191 0.6191 0.0348 1.0000\n Fe Fe5 1.0000 0.0197 0.0197 0.4942 1.0000\n Fe Fe6 1.0000 0.6211 0.1300 0.1568 1.0000\n Fe Fe7 1.0000 0.1317 0.6341 0.4050 1.0000\n Fe Fe8 1.0000 0.0117 0.0117 0.7474 1.0000\n Fe Fe9 1.0000 0.6272 0.6272 0.2814 1.0000\n Fe Fe10 1.0000 0.2360 0.2360 0.5662 1.0000\n Fe Fe11 1.0000 0.6341 0.1317 0.4050 1.0000\n Fe Fe12 1.0000 0.1275 0.6265 0.6551 1.0000\n Fe Fe13 1.0000 0.2327 0.2327 0.8152 1.0000\n Fe Fe14 1.0000 0.6265 0.1275 0.6551 1.0000\n Fe Fe15 1.0000 0.1229 0.6141 0.9067 1.0000\n Fe Fe16 1.0000 0.6141 0.1229 0.9067 1.0000\n Cu Cu1 1.0000 0.2438 0.2438 0.0640 1.0000\n Cu Cu2 1.0000 0.2463 0.2463 0.3150 1.0000\n Cu Cu3 1.0000 0.6202 0.6202 0.1575 1.0000\n Cu Cu4 1.0000 0.6300 0.6300 0.4041 1.0000\n Cu Cu5 1.0000 0.6276 0.6276 0.5296 1.0000\n Cu Cu6 1.0000 0.6252 0.6252 0.6568 1.0000\n Cu Cu7 1.0000 0.6226 0.6226 0.7818 1.0000\n Cu Cu8 1.0000 0.6172 0.6172 0.9075 1.0000\n O O1 1.0000 0.3864 0.3864 0.0953 1.0000\n O O2 1.0000 0.3803 0.3803 0.2133 1.0000\n O O3 1.0000 0.3729 0.8417 0.0985 1.0000\n O O4 1.0000 0.8417 0.3729 0.0985 1.0000\n O O5 1.0000 0.3986 0.8764 0.2166 1.0000\n O O6 1.0000 0.3954 0.3954 0.3436 1.0000\n O O7 1.0000 0.3627 0.3627 0.4687 1.0000\n O O8 1.0000 0.3913 0.8467 0.3473 1.0000\n O O9 1.0000 0.8708 0.8708 0.0985 1.0000\n O O10 1.0000 0.8764 0.3986 0.2166 1.0000\n O O11 1.0000 0.8467 0.3913 0.3473 1.0000\n O O12 1.0000 0.8653 0.8653 0.2195 1.0000\n O O13 1.0000 0.4171 0.8770 0.4616 1.0000\n O O14 1.0000 0.3589 0.3589 0.6017 1.0000\n O O15 1.0000 0.3627 0.3627 0.7173 1.0000\n O O16 1.0000 0.3823 0.8397 0.5964 1.0000\n O O17 1.0000 0.8948 0.8948 0.3440 1.0000\n O O18 1.0000 0.8770 0.4171 0.4616 1.0000\n O O19 1.0000 0.8397 0.3823 0.5964 1.0000\n O O20 1.0000 0.8958 0.8958 0.4598 1.0000\n O O21 1.0000 0.4067 0.8674 0.7161 1.0000\n O O22 1.0000 0.3575 0.3575 0.8507 1.0000\n O O23 1.0000 0.3723 0.3723 0.9630 1.0000\n O O24 1.0000 0.3712 0.8404 0.8475 1.0000\n O O25 1.0000 0.8894 0.8894 0.5933 1.0000\n O O26 1.0000 0.8674 0.4067 0.7161 1.0000\n O O27 1.0000 0.8876 0.8876 0.7113 1.0000\n O O28 1.0000 0.8404 0.3712 0.8475 1.0000\n O O29 1.0000 0.3948 0.8646 0.9674 1.0000\n O O30 1.0000 0.8646 0.3948 0.9674 1.0000\n O O31 1.0000 0.8763 0.8763 0.8467 1.0000\n O O32 1.0000 0.8603 0.8603 0.9692 1.0000\n Sg Sg1 1.0000 0.6134 0.6134 0.8338 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 12 and 2 that are 0.9000 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMoO2\n_chemical_formula_sum 'Li4 Mo4 O8'\n_cell_volume 170.1806\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0035 0.2522 0.2517 1\n Li Li1 1 0.4965 0.2522 0.7517 1\n Li Li2 1 0.5035 0.7478 0.2483 1\n Li Li3 1 0.9965 0.7478 0.7483 1\n Mo Mo4 1 0.5016 0.2498 0.2498 1\n Mo Mo5 1 0.9984 0.2498 0.7498 1\n Mo Mo6 1 0.0016 0.7502 0.2502 1\n Mo Mo7 1 0.4984 0.7502 0.7502 1\n O O8 1 0.7671 0.4159 0.4144 1\n O O9 1 0.2664 0.0857 0.5841 1\n O O10 1 0.2671 0.5841 0.0856 1\n O O11 1 0.7664 0.9143 0.9159 1\n O O12 1 0.2336 0.0857 0.0841 1\n O O13 1 0.7329 0.4159 0.9144 1\n O O14 1 0.7336 0.9143 0.4159 1\n O O15 1 0.2329 0.5841 0.5856 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mo4O8Ra\n_chemical_formula_sum \"Li4 Mo4 O8 Ra1\"\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0035 0.2522 0.2517 1.0000\n Li Li2 1.0000 0.4965 0.2522 0.7517 1.0000\n Li Li3 1.0000 0.5035 0.7478 0.2483 1.0000\n Li Li4 1.0000 0.9965 0.7478 0.7483 1.0000\n Mo Mo1 1.0000 0.5016 0.2498 0.2498 1.0000\n Mo Mo2 1.0000 0.9984 0.2498 0.7498 1.0000\n Mo Mo3 1.0000 0.0016 0.7502 0.2502 1.0000\n Mo Mo4 1.0000 0.4984 0.7502 0.7502 1.0000\n O O1 1.0000 0.7671 0.4159 0.4144 1.0000\n O O2 1.0000 0.2664 0.0857 0.5841 1.0000\n O O3 1.0000 0.2671 0.5841 0.0856 1.0000\n O O4 1.0000 0.7664 0.9143 0.9159 1.0000\n O O5 1.0000 0.2336 0.0857 0.0841 1.0000\n O O6 1.0000 0.7329 0.4159 0.9144 1.0000\n O O7 1.0000 0.7336 0.9143 0.4159 1.0000\n O O8 1.0000 0.2329 0.5841 0.5856 1.0000\n Ra Ra1 1.0000 0.2849 0.2115 0.1153 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 12 and 2 that are 4.9800 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_La2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2NiO4\n_chemical_formula_sum 'La4 Ni2 O8'\n_cell_volume 197.8322\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2836 0.7164 0.1444 1\n La La1 1 0.7164 0.2836 0.6444 1\n La La2 1 0.0531 0.9469 0.3477 1\n La La3 1 0.9469 0.0531 0.8477 1\n Ni Ni4 1 0.6095 0.3905 0.0372 1\n Ni Ni5 1 0.3905 0.6095 0.5372 1\n O O6 1 0.5432 0.4568 0.6357 1\n O O7 1 0.7662 0.2338 0.9833 1\n O O8 1 0.3535 0.6465 0.7925 1\n O O9 1 0.2338 0.7662 0.4833 1\n O O10 1 0.6465 0.3535 0.2925 1\n O O11 1 0.8976 0.1024 0.4964 1\n O O12 1 0.4568 0.5432 0.1357 1\n O O13 1 0.1024 0.8976 0.9964 1\n", + "output": "data_image0\n_chemical_formula_structural La4Ni2O8Al\n_chemical_formula_sum \"La4 Ni2 O8 Al1\"\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2836 0.7164 0.1444 1.0000\n La La2 1.0000 0.7164 0.2836 0.6444 1.0000\n La La3 1.0000 0.0531 0.9469 0.3477 1.0000\n La La4 1.0000 0.9469 0.0531 0.8477 1.0000\n Ni Ni1 1.0000 0.6095 0.3905 0.0372 1.0000\n Ni Ni2 1.0000 0.3905 0.6095 0.5372 1.0000\n O O1 1.0000 0.5432 0.4568 0.6357 1.0000\n O O2 1.0000 0.7662 0.2338 0.9833 1.0000\n O O3 1.0000 0.3535 0.6465 0.7925 1.0000\n O O4 1.0000 0.2338 0.7662 0.4833 1.0000\n O O5 1.0000 0.6465 0.3535 0.2925 1.0000\n O O6 1.0000 0.8976 0.1024 0.4964 1.0000\n O O7 1.0000 0.4568 0.5432 0.1357 1.0000\n O O8 1.0000 0.1024 0.8976 0.9964 1.0000\n Al Al1 1.0000 0.1039 0.8961 0.3211 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 0 and 4 that are 0.7800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_NdAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdAsSe\n_chemical_formula_sum 'Nd4 As4 Se4'\n_cell_volume 295.1984\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2440 0.2440 0.1396 1\n Nd Nd1 1 0.2560 0.2560 0.6396 1\n Nd Nd2 1 0.7560 0.7560 0.8604 1\n Nd Nd3 1 0.7440 0.7440 0.3604 1\n As As4 1 0.7805 0.2195 0.5000 1\n As As5 1 0.7195 0.2805 0.0000 1\n As As6 1 0.2195 0.7805 0.5000 1\n As As7 1 0.2805 0.7195 0.0000 1\n Se Se8 1 0.2461 0.2461 0.3127 1\n Se Se9 1 0.2539 0.2539 0.8127 1\n Se Se10 1 0.7539 0.7539 0.6873 1\n Se Se11 1 0.7461 0.7461 0.1873 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4As4Se4Fr\n_chemical_formula_sum \"Nd4 As4 Se4 Fr1\"\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2440 0.2440 0.1396 1.0000\n Nd Nd2 1.0000 0.2560 0.2560 0.6396 1.0000\n Nd Nd3 1.0000 0.7560 0.7560 0.8604 1.0000\n Nd Nd4 1.0000 0.7440 0.7440 0.3604 1.0000\n As As1 1.0000 0.7805 0.2195 0.5000 1.0000\n As As2 1.0000 0.7195 0.2805 0.0000 1.0000\n As As3 1.0000 0.2195 0.7805 0.5000 1.0000\n As As4 1.0000 0.2805 0.7195 0.0000 1.0000\n Se Se1 1.0000 0.2461 0.2461 0.3127 1.0000\n Se Se2 1.0000 0.2539 0.2539 0.8127 1.0000\n Se Se3 1.0000 0.7539 0.7539 0.6873 1.0000\n Se Se4 1.0000 0.7461 0.7461 0.1873 1.0000\n Fr Fr1 1.0000 0.3050 0.2412 0.1805 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 25 and 1 that are 1.6000 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2TiFe(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TiFe(PO4)3\n_chemical_formula_sum 'Na4 Ti2 Fe2 P6 O24'\n_cell_volume 464.1898\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9948 0.4844 0.7503 1\n Na Na1 1 0.5156 0.0052 0.2497 1\n Na Na2 1 0.2500 0.3838 0.9905 1\n Na Na3 1 0.6162 0.7500 0.0095 1\n Ti Ti4 1 0.1395 0.6434 0.3225 1\n Ti Ti5 1 0.3566 0.8605 0.6775 1\n Fe Fe6 1 0.6534 0.1471 0.8057 1\n Fe Fe7 1 0.8529 0.3466 0.1943 1\n P P8 1 0.7493 0.9515 0.5131 1\n P P9 1 0.0485 0.2507 0.4869 1\n P P10 1 0.4577 0.5423 0.5000 1\n P P11 1 0.5392 0.4608 0.0000 1\n P P12 1 0.9580 0.7554 0.0008 1\n P P13 1 0.2446 0.0420 -0.0008 1\n O O14 1 0.2981 0.0036 0.8230 1\n O O15 1 0.5005 0.6316 0.8275 1\n O O16 1 0.9191 0.7702 0.4945 1\n O O17 1 0.1287 0.7986 0.8302 1\n O O18 1 0.7909 0.1239 0.3492 1\n O O19 1 0.5829 0.9334 0.5101 1\n O O20 1 0.0666 0.4171 0.4899 1\n O O21 1 0.2298 0.0809 0.5055 1\n O O22 1 0.4316 0.7246 0.5142 1\n O O23 1 0.3684 0.4995 0.1725 1\n O O24 1 0.7185 0.4460 0.0075 1\n O O25 1 -0.0036 0.7019 0.1770 1\n O O26 1 0.0353 0.2965 0.3004 1\n O O27 1 0.2754 0.5684 0.4858 1\n O O28 1 0.6250 0.5176 0.3226 1\n O O29 1 0.5540 0.2815 0.9925 1\n O O30 1 0.7736 0.9208 0.9985 1\n O O31 1 0.9410 0.5884 0.9975 1\n O O32 1 0.4116 0.0590 0.0025 1\n O O33 1 0.2014 0.8713 0.1698 1\n O O34 1 0.8761 0.2091 0.6508 1\n O O35 1 0.0792 0.2264 0.0015 1\n O O36 1 0.4824 0.3750 0.6774 1\n O O37 1 0.7035 0.9647 0.6996 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Ti2Fe2P6O24No\n_chemical_formula_sum \"Na4 Ti2 Fe2 P6 O24 No1\"\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9948 0.4844 0.7503 1.0000\n Na Na2 1.0000 0.5156 0.0052 0.2497 1.0000\n Na Na3 1.0000 0.2500 0.3838 0.9905 1.0000\n Na Na4 1.0000 0.6162 0.7500 0.0095 1.0000\n Ti Ti1 1.0000 0.1395 0.6434 0.3225 1.0000\n Ti Ti2 1.0000 0.3566 0.8605 0.6775 1.0000\n Fe Fe1 1.0000 0.6534 0.1471 0.8057 1.0000\n Fe Fe2 1.0000 0.8529 0.3466 0.1943 1.0000\n P P1 1.0000 0.7493 0.9515 0.5131 1.0000\n P P2 1.0000 0.0485 0.2507 0.4869 1.0000\n P P3 1.0000 0.4577 0.5423 0.5000 1.0000\n P P4 1.0000 0.5392 0.4608 0.0000 1.0000\n P P5 1.0000 0.9580 0.7554 0.0008 1.0000\n P P6 1.0000 0.2446 0.0420 0.9992 1.0000\n O O1 1.0000 0.2981 0.0036 0.8230 1.0000\n O O2 1.0000 0.5005 0.6316 0.8275 1.0000\n O O3 1.0000 0.9191 0.7702 0.4945 1.0000\n O O4 1.0000 0.1287 0.7986 0.8302 1.0000\n O O5 1.0000 0.7909 0.1239 0.3492 1.0000\n O O6 1.0000 0.5829 0.9334 0.5101 1.0000\n O O7 1.0000 0.0666 0.4171 0.4899 1.0000\n O O8 1.0000 0.2298 0.0809 0.5055 1.0000\n O O9 1.0000 0.4316 0.7246 0.5142 1.0000\n O O10 1.0000 0.3684 0.4995 0.1725 1.0000\n O O11 1.0000 0.7185 0.4460 0.0075 1.0000\n O O12 1.0000 0.9964 0.7019 0.1770 1.0000\n O O13 1.0000 0.0353 0.2965 0.3004 1.0000\n O O14 1.0000 0.2754 0.5684 0.4858 1.0000\n O O15 1.0000 0.6250 0.5176 0.3226 1.0000\n O O16 1.0000 0.5540 0.2815 0.9925 1.0000\n O O17 1.0000 0.7736 0.9208 0.9985 1.0000\n O O18 1.0000 0.9410 0.5884 0.9975 1.0000\n O O19 1.0000 0.4116 0.0590 0.0025 1.0000\n O O20 1.0000 0.2014 0.8713 0.1698 1.0000\n O O21 1.0000 0.8761 0.2091 0.6508 1.0000\n O O22 1.0000 0.0792 0.2264 0.0015 1.0000\n O O23 1.0000 0.4824 0.3750 0.6774 1.0000\n O O24 1.0000 0.7035 0.9647 0.6996 1.0000\n No No1 1.0000 0.9059 0.5707 0.1907 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 20 and 27 that are 5.0800 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_NiH16C4S4(N4Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiH16C4S4(N4Cl)2\n_chemical_formula_sum 'Ni1 H16 C4 S4 N8 Cl2'\n_cell_volume 425.0332\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0004 0.0004 0.0000 1\n H H1 1 0.5456 0.8862 0.3516 1\n H H2 1 0.5346 0.1940 0.6484 1\n H H3 1 0.8862 0.5346 0.3406 1\n H H4 1 0.1940 0.5456 0.6594 1\n H H5 1 0.3936 0.6212 0.2162 1\n H H6 1 0.4049 0.1773 0.7838 1\n H H7 1 0.6212 0.4049 0.2276 1\n H H8 1 0.1773 0.3936 0.7724 1\n H H9 1 0.0395 0.4594 0.0199 1\n H H10 1 0.4394 0.0196 0.9801 1\n H H11 1 0.4594 0.4394 0.4198 1\n H H12 1 0.0196 0.0395 0.5802 1\n H H13 1 0.9447 0.6135 0.9931 1\n H H14 1 0.6204 0.9516 0.0069 1\n H H15 1 0.6135 0.6204 0.6688 1\n H H16 1 0.9516 0.9447 0.3312 1\n C C17 1 0.2467 0.7694 0.1752 1\n C C18 1 0.5943 0.0716 0.8248 1\n C C19 1 0.7694 0.5943 0.5227 1\n C C20 1 0.0716 0.2467 0.4773 1\n S S21 1 0.2804 0.0020 0.2204 1\n S S22 1 0.7816 0.0600 0.7796 1\n S S23 1 0.0020 0.7816 0.7216 1\n S S24 1 0.0600 0.2804 0.2784 1\n N N25 1 0.4057 0.7578 0.2613 1\n N N26 1 0.4966 0.1444 0.7387 1\n N N27 1 0.7578 0.4966 0.3521 1\n N N28 1 0.1444 0.4057 0.6479 1\n N N29 1 0.0648 0.6004 0.0542 1\n N N30 1 0.5463 0.0106 0.9458 1\n N N31 1 0.6004 0.5463 0.5356 1\n N N32 1 0.0106 0.0648 0.4644 1\n Cl Cl33 1 0.7335 0.7335 0.0000 1\n Cl Cl34 1 0.2813 0.2813 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NiH16C4S4N8Cl2Md\n_chemical_formula_sum \"Ni1 H16 C4 S4 N8 Cl2 Md1\"\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0004 0.0004 0.0000 1.0000\n H H1 1.0000 0.5456 0.8862 0.3516 1.0000\n H H2 1.0000 0.5346 0.1940 0.6484 1.0000\n H H3 1.0000 0.8862 0.5346 0.3406 1.0000\n H H4 1.0000 0.1940 0.5456 0.6594 1.0000\n H H5 1.0000 0.3936 0.6212 0.2162 1.0000\n H H6 1.0000 0.4049 0.1773 0.7838 1.0000\n H H7 1.0000 0.6212 0.4049 0.2276 1.0000\n H H8 1.0000 0.1773 0.3936 0.7724 1.0000\n H H9 1.0000 0.0395 0.4594 0.0199 1.0000\n H H10 1.0000 0.4394 0.0196 0.9801 1.0000\n H H11 1.0000 0.4594 0.4394 0.4198 1.0000\n H H12 1.0000 0.0196 0.0395 0.5802 1.0000\n H H13 1.0000 0.9447 0.6135 0.9931 1.0000\n H H14 1.0000 0.6204 0.9516 0.0069 1.0000\n H H15 1.0000 0.6135 0.6204 0.6688 1.0000\n H H16 1.0000 0.9516 0.9447 0.3312 1.0000\n C C1 1.0000 0.2467 0.7694 0.1752 1.0000\n C C2 1.0000 0.5943 0.0716 0.8248 1.0000\n C C3 1.0000 0.7694 0.5943 0.5227 1.0000\n C C4 1.0000 0.0716 0.2467 0.4773 1.0000\n S S1 1.0000 0.2804 0.0020 0.2204 1.0000\n S S2 1.0000 0.7816 0.0600 0.7796 1.0000\n S S3 1.0000 0.0020 0.7816 0.7216 1.0000\n S S4 1.0000 0.0600 0.2804 0.2784 1.0000\n N N1 1.0000 0.4057 0.7578 0.2613 1.0000\n N N2 1.0000 0.4966 0.1444 0.7387 1.0000\n N N3 1.0000 0.7578 0.4966 0.3521 1.0000\n N N4 1.0000 0.1444 0.4057 0.6479 1.0000\n N N5 1.0000 0.0648 0.6004 0.0542 1.0000\n N N6 1.0000 0.5463 0.0106 0.9458 1.0000\n N N7 1.0000 0.6004 0.5463 0.5356 1.0000\n N N8 1.0000 0.0106 0.0648 0.4644 1.0000\n Cl Cl1 1.0000 0.7335 0.7335 0.0000 1.0000\n Cl Cl2 1.0000 0.2813 0.2813 0.0000 1.0000\n Md Md1 1.0000 0.6814 0.4687 0.3661 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 3 and 7 that are 1.4200 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_BH2CO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH2CO\n_chemical_formula_sum 'B4 H8 C4 O4'\n_cell_volume 289.8649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.3397 0.5157 0.9999 1\n B B1 1 0.4843 0.6603 0.5001 1\n B B2 1 0.6603 0.4843 0.0001 1\n B B3 1 0.5157 0.3397 0.4999 1\n H H4 1 0.8695 0.2587 0.0618 1\n H H5 1 0.7413 0.1305 0.4382 1\n H H6 1 0.1305 0.7413 0.9382 1\n H H7 1 0.2587 0.8695 0.5618 1\n H H8 1 0.2644 0.4305 0.4881 1\n H H9 1 0.5695 0.7356 0.0119 1\n H H10 1 0.7356 0.5695 0.5119 1\n H H11 1 0.4305 0.2644 0.9881 1\n C C12 1 0.1898 0.5871 0.1217 1\n C C13 1 0.4129 0.8102 0.3783 1\n C C14 1 0.8102 0.4129 0.8783 1\n C C15 1 0.5871 0.1898 0.6217 1\n O O16 1 0.0834 0.6378 0.2171 1\n O O17 1 0.3622 0.9166 0.2829 1\n O O18 1 0.9166 0.3622 0.7829 1\n O O19 1 0.6378 0.0834 0.7171 1\n", + "output": "data_image0\n_chemical_formula_structural B4H8C4O4At\n_chemical_formula_sum \"B4 H8 C4 O4 At1\"\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.3397 0.5157 0.9999 1.0000\n B B2 1.0000 0.4843 0.6603 0.5001 1.0000\n B B3 1.0000 0.6603 0.4843 0.0001 1.0000\n B B4 1.0000 0.5157 0.3397 0.4999 1.0000\n H H1 1.0000 0.8695 0.2587 0.0618 1.0000\n H H2 1.0000 0.7413 0.1305 0.4382 1.0000\n H H3 1.0000 0.1305 0.7413 0.9382 1.0000\n H H4 1.0000 0.2587 0.8695 0.5618 1.0000\n H H5 1.0000 0.2644 0.4305 0.4881 1.0000\n H H6 1.0000 0.5695 0.7356 0.0119 1.0000\n H H7 1.0000 0.7356 0.5695 0.5119 1.0000\n H H8 1.0000 0.4305 0.2644 0.9881 1.0000\n C C1 1.0000 0.1898 0.5871 0.1217 1.0000\n C C2 1.0000 0.4129 0.8102 0.3783 1.0000\n C C3 1.0000 0.8102 0.4129 0.8783 1.0000\n C C4 1.0000 0.5871 0.1899 0.6217 1.0000\n O O1 1.0000 0.0834 0.6378 0.2171 1.0000\n O O2 1.0000 0.3622 0.9166 0.2829 1.0000\n O O3 1.0000 0.9166 0.3622 0.7829 1.0000\n O O4 1.0000 0.6378 0.0834 0.7171 1.0000\n At At1 1.0000 0.3726 0.6348 0.5344 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 51 and 22 that are 3.3500 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_NaPH3C2N3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPH3C2N3O4\n_chemical_formula_sum 'Na4 P4 H12 C8 N12 O16'\n_cell_volume 665.7207\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9657 0.3009 0.3827 1\n Na Na1 1 0.5343 0.3009 0.8827 1\n Na Na2 1 0.0343 0.6991 0.6173 1\n Na Na3 1 0.4657 0.6991 0.1173 1\n P P4 1 0.5758 0.8434 0.3937 1\n P P5 1 0.9242 0.8434 0.8937 1\n P P6 1 0.4242 0.1566 0.6063 1\n P P7 1 0.0758 0.1566 0.1063 1\n H H8 1 0.7180 0.7983 0.1347 1\n H H9 1 0.7820 0.7983 0.6347 1\n H H10 1 0.2820 0.2017 0.8653 1\n H H11 1 0.2180 0.2017 0.3653 1\n H H12 1 0.5904 0.1720 0.3988 1\n H H13 1 0.9096 0.1720 0.8988 1\n H H14 1 0.4096 0.8280 0.6012 1\n H H15 1 0.0904 0.8280 0.1012 1\n H H16 1 0.7659 0.6716 0.6815 1\n H H17 1 0.7341 0.6716 0.1815 1\n H H18 1 0.2341 0.3284 0.3185 1\n H H19 1 0.2659 0.3284 0.8185 1\n C C20 1 0.8009 0.7227 0.4333 1\n C C21 1 0.6991 0.7227 0.9333 1\n C C22 1 0.1991 0.2773 0.5667 1\n C C23 1 0.3009 0.2773 0.0667 1\n C C24 1 0.7361 0.1150 0.3302 1\n C C25 1 0.7639 0.1150 0.8302 1\n C C26 1 0.2639 0.8850 0.6698 1\n C C27 1 0.2361 0.8850 0.1698 1\n N N28 1 0.6977 0.7300 0.4009 1\n N N29 1 0.8023 0.7300 0.9009 1\n N N30 1 0.3023 0.2700 0.5991 1\n N N31 1 0.1977 0.2700 0.0991 1\n N N32 1 0.6324 0.0732 0.3739 1\n N N33 1 0.8676 0.0732 0.8739 1\n N N34 1 0.3676 0.9268 0.6261 1\n N N35 1 0.1324 0.9268 0.1261 1\n N N36 1 0.7748 0.9670 0.2876 1\n N N37 1 0.7252 0.9670 0.7876 1\n N N38 1 0.2252 0.0330 0.7124 1\n N N39 1 0.2748 0.0330 0.2124 1\n O O40 1 0.5272 0.9357 0.2137 1\n O O41 1 0.9728 0.9357 0.7137 1\n O O42 1 0.4728 0.0643 0.7863 1\n O O43 1 0.0272 0.0643 0.2863 1\n O O44 1 0.4827 0.3210 0.4272 1\n O O45 1 0.0173 0.3210 0.9272 1\n O O46 1 0.5173 0.6790 0.5728 1\n O O47 1 0.9827 0.6790 0.0728 1\n O O48 1 0.8777 0.5923 0.5034 1\n O O49 1 0.6223 0.5923 0.0034 1\n O O50 1 0.1223 0.4077 0.4966 1\n O O51 1 0.3777 0.4077 0.9966 1\n O O52 1 0.7940 0.2661 0.3108 1\n O O53 1 0.7060 0.2661 0.8108 1\n O O54 1 0.2060 0.7339 0.6892 1\n O O55 1 0.2940 0.7339 0.1892 1\n", + "output": "data_image0\n_chemical_formula_structural Na4P4H12C8N12O16Yb\n_chemical_formula_sum \"Na4 P4 H12 C8 N12 O16 Yb1\"\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9657 0.3009 0.3827 1.0000\n Na Na2 1.0000 0.5343 0.3009 0.8827 1.0000\n Na Na3 1.0000 0.0343 0.6991 0.6173 1.0000\n Na Na4 1.0000 0.4657 0.6991 0.1173 1.0000\n P P1 1.0000 0.5758 0.8434 0.3937 1.0000\n P P2 1.0000 0.9242 0.8434 0.8937 1.0000\n P P3 1.0000 0.4242 0.1566 0.6063 1.0000\n P P4 1.0000 0.0758 0.1566 0.1063 1.0000\n H H1 1.0000 0.7180 0.7983 0.1347 1.0000\n H H2 1.0000 0.7820 0.7983 0.6347 1.0000\n H H3 1.0000 0.2820 0.2017 0.8653 1.0000\n H H4 1.0000 0.2180 0.2017 0.3653 1.0000\n H H5 1.0000 0.5904 0.1720 0.3988 1.0000\n H H6 1.0000 0.9096 0.1720 0.8988 1.0000\n H H7 1.0000 0.4096 0.8280 0.6012 1.0000\n H H8 1.0000 0.0904 0.8280 0.1012 1.0000\n H H9 1.0000 0.7659 0.6716 0.6815 1.0000\n H H10 1.0000 0.7341 0.6716 0.1815 1.0000\n H H11 1.0000 0.2341 0.3284 0.3185 1.0000\n H H12 1.0000 0.2659 0.3284 0.8185 1.0000\n C C1 1.0000 0.8009 0.7227 0.4333 1.0000\n C C2 1.0000 0.6991 0.7227 0.9333 1.0000\n C C3 1.0000 0.1991 0.2773 0.5667 1.0000\n C C4 1.0000 0.3009 0.2773 0.0667 1.0000\n C C5 1.0000 0.7361 0.1150 0.3302 1.0000\n C C6 1.0000 0.7639 0.1150 0.8302 1.0000\n C C7 1.0000 0.2639 0.8850 0.6698 1.0000\n C C8 1.0000 0.2361 0.8850 0.1698 1.0000\n N N1 1.0000 0.6977 0.7300 0.4009 1.0000\n N N2 1.0000 0.8023 0.7300 0.9009 1.0000\n N N3 1.0000 0.3023 0.2700 0.5991 1.0000\n N N4 1.0000 0.1977 0.2700 0.0991 1.0000\n N N5 1.0000 0.6324 0.0732 0.3739 1.0000\n N N6 1.0000 0.8676 0.0732 0.8739 1.0000\n N N7 1.0000 0.3676 0.9268 0.6261 1.0000\n N N8 1.0000 0.1324 0.9268 0.1261 1.0000\n N N9 1.0000 0.7748 0.9670 0.2876 1.0000\n N N10 1.0000 0.7252 0.9670 0.7876 1.0000\n N N11 1.0000 0.2252 0.0330 0.7124 1.0000\n N N12 1.0000 0.2748 0.0330 0.2124 1.0000\n O O1 1.0000 0.5272 0.9357 0.2137 1.0000\n O O2 1.0000 0.9728 0.9357 0.7137 1.0000\n O O3 1.0000 0.4728 0.0643 0.7863 1.0000\n O O4 1.0000 0.0272 0.0643 0.2863 1.0000\n O O5 1.0000 0.4827 0.3210 0.4272 1.0000\n O O6 1.0000 0.0173 0.3210 0.9272 1.0000\n O O7 1.0000 0.5173 0.6790 0.5728 1.0000\n O O8 1.0000 0.9827 0.6790 0.0728 1.0000\n O O9 1.0000 0.8777 0.5923 0.5034 1.0000\n O O10 1.0000 0.6223 0.5923 0.0034 1.0000\n O O11 1.0000 0.1223 0.4077 0.4966 1.0000\n O O12 1.0000 0.3777 0.4077 0.9966 1.0000\n O O13 1.0000 0.7940 0.2661 0.3108 1.0000\n O O14 1.0000 0.7060 0.2661 0.8108 1.0000\n O O15 1.0000 0.2060 0.7339 0.6892 1.0000\n O O16 1.0000 0.2940 0.7339 0.1892 1.0000\n Yb Yb1 1.0000 0.2635 0.3244 0.7218 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 27 and 14 that are 1.9600 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti3Zn3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn3N\n_chemical_formula_sum 'Ti12 Zn12 N4'\n_cell_volume 371.8831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.8198 0.8198 0.1802 1\n Ti Ti1 1 0.1802 0.1802 0.8198 1\n Ti Ti2 1 0.8198 0.1802 0.8198 1\n Ti Ti3 1 0.1802 0.8198 0.1802 1\n Ti Ti4 1 0.1802 0.8198 0.8198 1\n Ti Ti5 1 0.8198 0.1802 0.1802 1\n Ti Ti6 1 0.4302 0.4302 0.0698 1\n Ti Ti7 1 0.0698 0.0698 0.4302 1\n Ti Ti8 1 0.4302 0.0698 0.4302 1\n Ti Ti9 1 0.0698 0.4302 0.0698 1\n Ti Ti10 1 0.0698 0.4302 0.4302 1\n Ti Ti11 1 0.4302 0.0698 0.0698 1\n Zn Zn12 1 0.1250 0.6250 0.6250 1\n Zn Zn13 1 0.6250 0.1250 0.6250 1\n Zn Zn14 1 0.6250 0.6250 0.1250 1\n Zn Zn15 1 0.6250 0.6250 0.6250 1\n Zn Zn16 1 0.7525 0.4158 0.4158 1\n Zn Zn17 1 0.4158 0.7525 0.4158 1\n Zn Zn18 1 0.4158 0.4158 0.7525 1\n Zn Zn19 1 0.4158 0.4158 0.4158 1\n Zn Zn20 1 0.4974 0.8342 0.8342 1\n Zn Zn21 1 0.8342 0.4974 0.8342 1\n Zn Zn22 1 0.8342 0.8342 0.4974 1\n Zn Zn23 1 0.8342 0.8342 0.8342 1\n N N24 1 0.6250 0.1250 0.1250 1\n N N25 1 0.1250 0.6250 0.1250 1\n N N26 1 0.1250 0.1250 0.6250 1\n N N27 1 0.1250 0.1250 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Ti12Zn12N4La\n_chemical_formula_sum \"Ti12 Zn12 N4 La1\"\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.8198 0.8198 0.1802 1.0000\n Ti Ti2 1.0000 0.1802 0.1802 0.8198 1.0000\n Ti Ti3 1.0000 0.8198 0.1802 0.8198 1.0000\n Ti Ti4 1.0000 0.1802 0.8198 0.1802 1.0000\n Ti Ti5 1.0000 0.1802 0.8198 0.8198 1.0000\n Ti Ti6 1.0000 0.8198 0.1802 0.1802 1.0000\n Ti Ti7 1.0000 0.4302 0.4302 0.0698 1.0000\n Ti Ti8 1.0000 0.0698 0.0698 0.4302 1.0000\n Ti Ti9 1.0000 0.4302 0.0698 0.4302 1.0000\n Ti Ti10 1.0000 0.0698 0.4302 0.0698 1.0000\n Ti Ti11 1.0000 0.0698 0.4302 0.4302 1.0000\n Ti Ti12 1.0000 0.4302 0.0698 0.0698 1.0000\n Zn Zn1 1.0000 0.1250 0.6250 0.6250 1.0000\n Zn Zn2 1.0000 0.6250 0.1250 0.6250 1.0000\n Zn Zn3 1.0000 0.6250 0.6250 0.1250 1.0000\n Zn Zn4 1.0000 0.6250 0.6250 0.6250 1.0000\n Zn Zn5 1.0000 0.7525 0.4158 0.4158 1.0000\n Zn Zn6 1.0000 0.4158 0.7525 0.4158 1.0000\n Zn Zn7 1.0000 0.4158 0.4158 0.7525 1.0000\n Zn Zn8 1.0000 0.4158 0.4158 0.4158 1.0000\n Zn Zn9 1.0000 0.4974 0.8342 0.8342 1.0000\n Zn Zn10 1.0000 0.8342 0.4974 0.8342 1.0000\n Zn Zn11 1.0000 0.8342 0.8342 0.4974 1.0000\n Zn Zn12 1.0000 0.8342 0.8342 0.8342 1.0000\n N N1 1.0000 0.6250 0.1250 0.1250 1.0000\n N N2 1.0000 0.1250 0.6250 0.1250 1.0000\n N N3 1.0000 0.1250 0.1250 0.6250 1.0000\n N N4 1.0000 0.1250 0.1250 0.1250 1.0000\n La La1 1.0000 0.2652 0.2652 0.1250 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 11 and 0 that are 3.4900 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_KNiH9(CO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiH9(CO5)2\n_chemical_formula_sum 'K2 Ni2 H18 C4 O20'\n_cell_volume 433.8305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9999 0.9998 0.0001 1\n K K1 1 0.0001 0.5004 0.5000 1\n Ni Ni2 1 0.5003 0.0005 0.5001 1\n Ni Ni3 1 0.4996 0.4993 0.0002 1\n H H4 1 0.0003 0.2506 0.2500 1\n H H5 1 0.0001 0.7502 0.7501 1\n H H6 1 0.8673 0.5514 0.1870 1\n H H7 1 0.8677 0.0517 0.6867 1\n H H8 1 0.1322 0.4482 0.8133 1\n H H9 1 0.1326 0.9483 0.3131 1\n H H10 1 0.7525 0.6683 0.2422 1\n H H11 1 0.7528 0.1684 0.7417 1\n H H12 1 0.2471 0.3315 0.7582 1\n H H13 1 0.2474 0.8316 0.2578 1\n H H14 1 0.5777 0.1733 0.1648 1\n H H15 1 0.5778 0.6737 0.6649 1\n H H16 1 0.4222 0.8264 0.8352 1\n H H17 1 0.4223 0.3267 0.3352 1\n H H18 1 0.5997 0.2060 0.0000 1\n H H19 1 0.5999 0.7063 0.5000 1\n H H20 1 0.4002 0.7937 0.0001 1\n H H21 1 0.4005 0.2941 0.5000 1\n C C22 1 0.7949 0.4693 0.8366 1\n C C23 1 0.7951 0.9694 0.3365 1\n C C24 1 0.2049 0.5305 0.1633 1\n C C25 1 0.2050 0.0307 0.6633 1\n O O26 1 0.7663 0.6249 0.1560 1\n O O27 1 0.7673 0.1258 0.6554 1\n O O28 1 0.2329 0.3743 0.8445 1\n O O29 1 0.2337 0.8751 0.3440 1\n O O30 1 0.5101 0.2067 0.0639 1\n O O31 1 0.5101 0.7070 0.5639 1\n O O32 1 0.4898 0.7930 0.9361 1\n O O33 1 0.4901 0.2934 0.4360 1\n O O34 1 0.6955 0.5748 0.8543 1\n O O35 1 0.6958 0.0751 0.3542 1\n O O36 1 0.3042 0.4247 0.1458 1\n O O37 1 0.3043 0.9252 0.6456 1\n O O38 1 0.7520 0.2784 0.8809 1\n O O39 1 0.7520 0.7784 0.3809 1\n O O40 1 0.2478 0.7214 0.1190 1\n O O41 1 0.2480 0.2216 0.6191 1\n O O42 1 0.9518 0.5655 0.7664 1\n O O43 1 0.9519 0.0654 0.2663 1\n O O44 1 0.0481 0.4345 0.2336 1\n O O45 1 0.0483 0.9346 0.7336 1\n", + "output": "data_image0\n_chemical_formula_structural K2Ni2H18C4O20Ir\n_chemical_formula_sum \"K2 Ni2 H18 C4 O20 Ir1\"\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9999 0.9998 0.0001 1.0000\n K K2 1.0000 0.0001 0.5004 0.5000 1.0000\n Ni Ni1 1.0000 0.5003 0.0005 0.5001 1.0000\n Ni Ni2 1.0000 0.4996 0.4993 0.0002 1.0000\n H H1 1.0000 0.0003 0.2506 0.2500 1.0000\n H H2 1.0000 0.0002 0.7502 0.7501 1.0000\n H H3 1.0000 0.8673 0.5514 0.1870 1.0000\n H H4 1.0000 0.8677 0.0517 0.6867 1.0000\n H H5 1.0000 0.1322 0.4482 0.8133 1.0000\n H H6 1.0000 0.1326 0.9483 0.3131 1.0000\n H H7 1.0000 0.7525 0.6683 0.2422 1.0000\n H H8 1.0000 0.7528 0.1684 0.7417 1.0000\n H H9 1.0000 0.2471 0.3315 0.7582 1.0000\n H H10 1.0000 0.2474 0.8316 0.2578 1.0000\n H H11 1.0000 0.5777 0.1733 0.1648 1.0000\n H H12 1.0000 0.5778 0.6737 0.6649 1.0000\n H H13 1.0000 0.4222 0.8264 0.8352 1.0000\n H H14 1.0000 0.4223 0.3267 0.3352 1.0000\n H H15 1.0000 0.5997 0.2060 0.0000 1.0000\n H H16 1.0000 0.5999 0.7063 0.5000 1.0000\n H H17 1.0000 0.4002 0.7937 0.0001 1.0000\n H H18 1.0000 0.4005 0.2941 0.5000 1.0000\n C C1 1.0000 0.7949 0.4693 0.8366 1.0000\n C C2 1.0000 0.7951 0.9694 0.3365 1.0000\n C C3 1.0000 0.2049 0.5305 0.1633 1.0000\n C C4 1.0000 0.2050 0.0307 0.6633 1.0000\n O O1 1.0000 0.7663 0.6249 0.1560 1.0000\n O O2 1.0000 0.7673 0.1258 0.6554 1.0000\n O O3 1.0000 0.2329 0.3743 0.8445 1.0000\n O O4 1.0000 0.2337 0.8751 0.3440 1.0000\n O O5 1.0000 0.5101 0.2067 0.0639 1.0000\n O O6 1.0000 0.5101 0.7070 0.5639 1.0000\n O O7 1.0000 0.4898 0.7930 0.9361 1.0000\n O O8 1.0000 0.4901 0.2934 0.4360 1.0000\n O O9 1.0000 0.6955 0.5748 0.8543 1.0000\n O O10 1.0000 0.6958 0.0751 0.3542 1.0000\n O O11 1.0000 0.3042 0.4247 0.1458 1.0000\n O O12 1.0000 0.3043 0.9252 0.6456 1.0000\n O O13 1.0000 0.7520 0.2784 0.8809 1.0000\n O O14 1.0000 0.7520 0.7784 0.3809 1.0000\n O O15 1.0000 0.2478 0.7214 0.1190 1.0000\n O O16 1.0000 0.2480 0.2216 0.6191 1.0000\n O O17 1.0000 0.9518 0.5655 0.7664 1.0000\n O O18 1.0000 0.9519 0.0654 0.2663 1.0000\n O O19 1.0000 0.0481 0.4345 0.2336 1.0000\n O O20 1.0000 0.0483 0.9346 0.7336 1.0000\n Ir Ir1 1.0000 0.8557 0.5146 0.4329 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 43 and 18 that are 3.5300 Å from 43 in the cif file.", + "input": "# generated using pymatgen\ndata_H8C2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C2NCl\n_chemical_formula_sum 'H32 C8 N4 Cl4'\n_cell_volume 544.8902\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3559 0.7806 0.4246 1\n H H1 1 0.6441 0.2194 0.5754 1\n H H2 1 0.1441 0.0687 0.9246 1\n H H3 1 0.8559 0.9313 0.0754 1\n H H4 1 0.2808 0.5315 0.2506 1\n H H5 1 0.7192 0.4685 0.7494 1\n H H6 1 0.2192 0.9698 0.7506 1\n H H7 1 0.7808 0.0302 0.2494 1\n H H8 1 0.5700 0.6386 0.4859 1\n H H9 1 0.8473 0.3614 0.9315 1\n H H10 1 0.9300 0.9158 0.5685 1\n H H11 1 0.6527 0.0842 0.0141 1\n H H12 1 0.4300 0.3614 0.5141 1\n H H13 1 0.1527 0.6386 0.0685 1\n H H14 1 0.0700 0.0842 0.4315 1\n H H15 1 0.3473 0.9158 0.9859 1\n H H16 1 0.5104 0.4444 0.1906 1\n H H17 1 0.7462 0.5556 0.0660 1\n H H18 1 0.9896 0.6801 0.4340 1\n H H19 1 0.7538 0.3199 0.3094 1\n H H20 1 0.4896 0.5556 0.8094 1\n H H21 1 0.2538 0.4444 0.9340 1\n H H22 1 0.0104 0.3199 0.5660 1\n H H23 1 0.2462 0.6801 0.6906 1\n H H24 1 0.5880 0.7060 0.3612 1\n H H25 1 0.6552 0.2940 0.8820 1\n H H26 1 0.9120 0.7732 0.6180 1\n H H27 1 0.8448 0.2268 0.1388 1\n H H28 1 0.4120 0.2940 0.6388 1\n H H29 1 0.3448 0.7060 0.1180 1\n H H30 1 0.0880 0.2268 0.3820 1\n H H31 1 0.1552 0.7732 0.8612 1\n C C32 1 0.5165 0.6031 0.3333 1\n C C33 1 0.7302 0.3969 0.9134 1\n C C34 1 0.9835 0.8168 0.5866 1\n C C35 1 0.7698 0.1832 0.1667 1\n C C36 1 0.4835 0.3969 0.6667 1\n C C37 1 0.2698 0.6031 0.0866 1\n C C38 1 0.0165 0.1832 0.4134 1\n C C39 1 0.2302 0.8168 0.8333 1\n N N40 1 0.3515 0.6324 0.2809 1\n N N41 1 0.6485 0.3676 0.7191 1\n N N42 1 0.1485 0.9295 0.7809 1\n N N43 1 0.8515 0.0705 0.2191 1\n Cl Cl44 1 0.3556 0.0588 0.7032 1\n Cl Cl45 1 0.6444 0.9412 0.2968 1\n Cl Cl46 1 0.1444 0.3476 0.2032 1\n Cl Cl47 1 0.8556 0.6524 0.7968 1\n", + "output": "data_image0\n_chemical_formula_structural H32C8N4Cl4Si\n_chemical_formula_sum \"H32 C8 N4 Cl4 Si1\"\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3559 0.7806 0.4246 1.0000\n H H2 1.0000 0.6441 0.2194 0.5754 1.0000\n H H3 1.0000 0.1441 0.0687 0.9246 1.0000\n H H4 1.0000 0.8559 0.9313 0.0754 1.0000\n H H5 1.0000 0.2808 0.5315 0.2506 1.0000\n H H6 1.0000 0.7192 0.4685 0.7494 1.0000\n H H7 1.0000 0.2192 0.9698 0.7506 1.0000\n H H8 1.0000 0.7808 0.0302 0.2494 1.0000\n H H9 1.0000 0.5700 0.6386 0.4859 1.0000\n H H10 1.0000 0.8473 0.3614 0.9315 1.0000\n H H11 1.0000 0.9300 0.9158 0.5685 1.0000\n H H12 1.0000 0.6527 0.0842 0.0141 1.0000\n H H13 1.0000 0.4300 0.3614 0.5141 1.0000\n H H14 1.0000 0.1527 0.6386 0.0685 1.0000\n H H15 1.0000 0.0700 0.0842 0.4315 1.0000\n H H16 1.0000 0.3473 0.9158 0.9859 1.0000\n H H17 1.0000 0.5104 0.4444 0.1906 1.0000\n H H18 1.0000 0.7462 0.5556 0.0660 1.0000\n H H19 1.0000 0.9896 0.6801 0.4340 1.0000\n H H20 1.0000 0.7538 0.3199 0.3094 1.0000\n H H21 1.0000 0.4896 0.5556 0.8094 1.0000\n H H22 1.0000 0.2538 0.4444 0.9340 1.0000\n H H23 1.0000 0.0104 0.3199 0.5660 1.0000\n H H24 1.0000 0.2462 0.6801 0.6906 1.0000\n H H25 1.0000 0.5880 0.7060 0.3612 1.0000\n H H26 1.0000 0.6552 0.2940 0.8820 1.0000\n H H27 1.0000 0.9120 0.7732 0.6180 1.0000\n H H28 1.0000 0.8448 0.2268 0.1388 1.0000\n H H29 1.0000 0.4120 0.2940 0.6388 1.0000\n H H30 1.0000 0.3448 0.7060 0.1180 1.0000\n H H31 1.0000 0.0880 0.2268 0.3820 1.0000\n H H32 1.0000 0.1552 0.7732 0.8612 1.0000\n C C1 1.0000 0.5165 0.6031 0.3333 1.0000\n C C2 1.0000 0.7302 0.3969 0.9134 1.0000\n C C3 1.0000 0.9835 0.8168 0.5866 1.0000\n C C4 1.0000 0.7698 0.1832 0.1667 1.0000\n C C5 1.0000 0.4835 0.3969 0.6667 1.0000\n C C6 1.0000 0.2698 0.6031 0.0866 1.0000\n C C7 1.0000 0.0165 0.1832 0.4134 1.0000\n C C8 1.0000 0.2302 0.8168 0.8333 1.0000\n N N1 1.0000 0.3515 0.6324 0.2809 1.0000\n N N2 1.0000 0.6485 0.3676 0.7191 1.0000\n N N3 1.0000 0.1485 0.9295 0.7809 1.0000\n N N4 1.0000 0.8515 0.0705 0.2191 1.0000\n Cl Cl1 1.0000 0.3556 0.0588 0.7032 1.0000\n Cl Cl2 1.0000 0.6444 0.9412 0.2968 1.0000\n Cl Cl3 1.0000 0.1444 0.3476 0.2032 1.0000\n Cl Cl4 1.0000 0.8556 0.6524 0.7968 1.0000\n Si Si1 1.0000 0.9525 0.5165 0.3763 1.0000\n" + }, + { + "action_prompt": "Insert Cn between atoms at indices 5 and 21 that are 4.5300 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_K4H4PtC6S2(NO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4H4PtC6S2(NO6)2\n_chemical_formula_sum 'K4 H4 Pt1 C6 S2 N2 O12'\n_cell_volume 500.6263\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5937 0.7559 0.4491 1\n K K1 1 0.4063 0.2441 0.5509 1\n K K2 1 0.5499 0.0977 0.1923 1\n K K3 1 0.4501 0.9023 0.8077 1\n H H4 1 0.8540 0.4565 0.4011 1\n H H5 1 0.1460 0.5435 0.5989 1\n H H6 1 0.8471 0.2826 0.4659 1\n H H7 1 0.1529 0.7174 0.5341 1\n Pt Pt8 1 0.0000 0.0000 0.0000 1\n C C9 1 0.1984 0.3557 0.2278 1\n C C10 1 0.8016 0.6443 0.7722 1\n C C11 1 0.9883 0.8669 0.2326 1\n C C12 1 0.0117 0.1331 0.7674 1\n C C13 1 0.1093 0.8346 0.3436 1\n C C14 1 0.8907 0.1654 0.6564 1\n S S15 1 0.0566 0.3287 0.1000 1\n S S16 1 0.9434 0.6713 0.9000 1\n N N17 1 0.3024 0.3794 0.3179 1\n N N18 1 0.6976 0.6206 0.6821 1\n O O19 1 0.1125 0.9242 0.1474 1\n O O20 1 0.8875 0.0758 0.8526 1\n O O21 1 0.7986 0.8459 0.2338 1\n O O22 1 0.2014 0.1541 0.7662 1\n O O23 1 0.3069 0.9082 0.3544 1\n O O24 1 0.6931 0.0918 0.6456 1\n O O25 1 0.9934 0.7428 0.4178 1\n O O26 1 0.0066 0.2572 0.5822 1\n O O27 1 0.7633 0.3213 0.4076 1\n O O28 1 0.2367 0.6787 0.5924 1\n O O29 1 0.5327 0.2693 0.9837 1\n O O30 1 0.4673 0.7307 0.0163 1\n", + "output": "data_image0\n_chemical_formula_structural K4H4PtC6S2N2O12Cn\n_chemical_formula_sum \"K4 H4 Pt1 C6 S2 N2 O12 Cn1\"\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5937 0.7559 0.4491 1.0000\n K K2 1.0000 0.4063 0.2441 0.5509 1.0000\n K K3 1.0000 0.5499 0.0977 0.1923 1.0000\n K K4 1.0000 0.4501 0.9023 0.8077 1.0000\n H H1 1.0000 0.8540 0.4565 0.4011 1.0000\n H H2 1.0000 0.1460 0.5435 0.5989 1.0000\n H H3 1.0000 0.8471 0.2826 0.4659 1.0000\n H H4 1.0000 0.1529 0.7174 0.5341 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.1984 0.3557 0.2278 1.0000\n C C2 1.0000 0.8016 0.6443 0.7722 1.0000\n C C3 1.0000 0.9883 0.8669 0.2326 1.0000\n C C4 1.0000 0.0117 0.1331 0.7674 1.0000\n C C5 1.0000 0.1093 0.8346 0.3436 1.0000\n C C6 1.0000 0.8907 0.1654 0.6564 1.0000\n S S1 1.0000 0.0566 0.3287 0.1000 1.0000\n S S2 1.0000 0.9434 0.6713 0.9000 1.0000\n N N1 1.0000 0.3024 0.3794 0.3179 1.0000\n N N2 1.0000 0.6976 0.6206 0.6821 1.0000\n O O1 1.0000 0.1125 0.9242 0.1474 1.0000\n O O2 1.0000 0.8875 0.0758 0.8526 1.0000\n O O3 1.0000 0.7986 0.8459 0.2338 1.0000\n O O4 1.0000 0.2014 0.1541 0.7662 1.0000\n O O5 1.0000 0.3069 0.9082 0.3544 1.0000\n O O6 1.0000 0.6931 0.0918 0.6456 1.0000\n O O7 1.0000 0.9934 0.7428 0.4178 1.0000\n O O8 1.0000 0.0066 0.2572 0.5822 1.0000\n O O9 1.0000 0.7633 0.3213 0.4076 1.0000\n O O10 1.0000 0.2367 0.6787 0.5924 1.0000\n O O11 1.0000 0.5327 0.2693 0.9837 1.0000\n O O12 1.0000 0.4673 0.7307 0.0163 1.0000\n Cn Cn1 1.0000 0.6242 0.7650 0.3314 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 15 and 10 that are 4.6900 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_V5As3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5As3\n_chemical_formula_sum 'V10 As6'\n_cell_volume 217.5455\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5790 0.6933 0.1488 1\n V V1 1 0.4210 0.3067 0.8512 1\n V V2 1 0.7277 0.8512 0.6933 1\n V V3 1 0.2723 0.1488 0.3067 1\n V V4 1 0.9210 0.8512 0.3067 1\n V V5 1 0.2277 0.6933 0.8512 1\n V V6 1 0.2500 0.5000 0.5000 1\n V V7 1 0.7500 0.5000 0.5000 1\n V V8 1 0.0790 0.1488 0.6933 1\n V V9 1 0.7723 0.3067 0.1488 1\n As As10 1 0.8364 0.5000 0.8272 1\n As As11 1 0.6636 0.1728 0.5000 1\n As As12 1 0.3364 0.8272 0.5000 1\n As As13 1 0.1636 0.5000 0.1728 1\n As As14 1 0.7500 -0.0000 -0.0000 1\n As As15 1 0.2500 -0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural V10As6V\n_chemical_formula_sum \"V11 As6\"\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5790 0.6933 0.1488 1.0000\n V V2 1.0000 0.4210 0.3067 0.8512 1.0000\n V V3 1.0000 0.7277 0.8512 0.6933 1.0000\n V V4 1.0000 0.2723 0.1488 0.3067 1.0000\n V V5 1.0000 0.9210 0.8512 0.3067 1.0000\n V V6 1.0000 0.2277 0.6933 0.8512 1.0000\n V V7 1.0000 0.2500 0.5000 0.5000 1.0000\n V V8 1.0000 0.7500 0.5000 0.5000 1.0000\n V V9 1.0000 0.0790 0.1488 0.6933 1.0000\n V V10 1.0000 0.7723 0.3067 0.1488 1.0000\n As As1 1.0000 0.8364 0.5000 0.8272 1.0000\n As As2 1.0000 0.6636 0.1728 0.5000 1.0000\n As As3 1.0000 0.3364 0.8272 0.5000 1.0000\n As As4 1.0000 0.1636 0.5000 0.1728 1.0000\n As As5 1.0000 0.7500 0.0000 0.0000 1.0000\n As As6 1.0000 0.2500 0.0000 0.0000 1.0000\n V V11 1.0000 0.5594 0.2638 0.4365 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 22 and 2 that are 1.6200 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3CuP2Br3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3CuP2Br3O7\n_chemical_formula_sum 'Ba6 Cu2 P4 Br6 O14'\n_cell_volume 687.3741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7552 0.6040 0.9325 1\n Ba Ba1 1 0.7576 0.0633 0.6731 1\n Ba Ba2 1 0.2523 0.6440 0.6100 1\n Ba Ba3 1 0.7368 0.3327 0.3925 1\n Ba Ba4 1 0.2577 0.9844 0.3761 1\n Ba Ba5 1 0.2364 0.3696 0.0120 1\n Cu Cu6 1 0.2504 0.0013 0.0044 1\n Cu Cu7 1 0.7465 0.9933 0.9902 1\n P P8 1 0.0270 0.3175 0.6433 1\n P P9 1 0.4711 0.3342 0.6742 1\n P P10 1 0.9108 0.6925 0.3729 1\n P P11 1 0.5916 0.6896 0.3663 1\n Br Br12 1 0.2544 0.0182 0.7841 1\n Br Br13 1 0.2463 0.7624 0.9782 1\n Br Br14 1 0.7481 0.7925 0.7549 1\n Br Br15 1 0.2509 0.2161 0.2333 1\n Br Br16 1 0.7396 0.2364 0.0291 1\n Br Br17 1 0.7404 0.9660 0.1998 1\n O O18 1 0.9610 0.3398 0.7916 1\n O O19 1 0.2443 0.2756 0.6277 1\n O O20 1 0.5520 0.1900 0.5497 1\n O O21 1 0.9450 0.1784 0.5165 1\n O O22 1 0.4949 0.4587 0.6307 1\n O O23 1 0.9958 0.4545 0.6258 1\n O O24 1 0.5247 0.5615 0.3872 1\n O O25 1 0.9722 0.5626 0.3906 1\n O O26 1 0.5241 0.8404 0.4750 1\n O O27 1 0.9793 0.8430 0.4861 1\n O O28 1 0.0000 0.6945 0.2320 1\n O O29 1 0.5090 0.6851 0.2199 1\n O O30 1 0.9731 0.5543 0.1000 1\n O O31 1 0.5254 0.5416 0.0890 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6Cu2P4Br6O14Bi\n_chemical_formula_sum \"Ba6 Cu2 P4 Br6 O14 Bi1\"\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7552 0.6040 0.9325 1.0000\n Ba Ba2 1.0000 0.7576 0.0633 0.6731 1.0000\n Ba Ba3 1.0000 0.2523 0.6440 0.6100 1.0000\n Ba Ba4 1.0000 0.7368 0.3327 0.3925 1.0000\n Ba Ba5 1.0000 0.2577 0.9844 0.3761 1.0000\n Ba Ba6 1.0000 0.2364 0.3696 0.0120 1.0000\n Cu Cu1 1.0000 0.2504 0.0013 0.0044 1.0000\n Cu Cu2 1.0000 0.7465 0.9933 0.9902 1.0000\n P P1 1.0000 0.0270 0.3175 0.6433 1.0000\n P P2 1.0000 0.4711 0.3342 0.6742 1.0000\n P P3 1.0000 0.9108 0.6925 0.3729 1.0000\n P P4 1.0000 0.5916 0.6896 0.3663 1.0000\n Br Br1 1.0000 0.2544 0.0182 0.7841 1.0000\n Br Br2 1.0000 0.2463 0.7624 0.9782 1.0000\n Br Br3 1.0000 0.7481 0.7925 0.7549 1.0000\n Br Br4 1.0000 0.2509 0.2161 0.2333 1.0000\n Br Br5 1.0000 0.7396 0.2364 0.0291 1.0000\n Br Br6 1.0000 0.7404 0.9660 0.1998 1.0000\n O O1 1.0000 0.9610 0.3398 0.7916 1.0000\n O O2 1.0000 0.2443 0.2756 0.6277 1.0000\n O O3 1.0000 0.5520 0.1900 0.5497 1.0000\n O O4 1.0000 0.9450 0.1784 0.5165 1.0000\n O O5 1.0000 0.4949 0.4587 0.6307 1.0000\n O O6 1.0000 0.9958 0.4545 0.6258 1.0000\n O O7 1.0000 0.5247 0.5615 0.3872 1.0000\n O O8 1.0000 0.9722 0.5626 0.3906 1.0000\n O O9 1.0000 0.5241 0.8404 0.4750 1.0000\n O O10 1.0000 0.9793 0.8430 0.4861 1.0000\n O O11 1.0000 0.0000 0.6945 0.2320 1.0000\n O O12 1.0000 0.5090 0.6851 0.2199 1.0000\n O O13 1.0000 0.9731 0.5543 0.1000 1.0000\n O O14 1.0000 0.5254 0.5416 0.0890 1.0000\n Bi Bi1 1.0000 0.3485 0.5705 0.6182 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 65 and 76 that are 3.0400 Å from 65 in the cif file.", + "input": "# generated using pymatgen\ndata_KMn2Zn3(Si2O5)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn2Zn3(Si2O5)6\n_chemical_formula_sum 'K2 Mn4 Zn6 Si24 O60'\n_cell_volume 1327.6033\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.2472 1\n K K1 1 0.0000 0.0000 0.7472 1\n Mn Mn2 1 0.3333 0.6667 0.2504 1\n Mn Mn3 1 0.3333 0.6667 0.7504 1\n Mn Mn4 1 0.6667 0.3333 0.2504 1\n Mn Mn5 1 0.6667 0.3333 0.7504 1\n Zn Zn6 1 0.0000 0.5000 0.7506 1\n Zn Zn7 1 0.5000 0.0000 0.2506 1\n Zn Zn8 1 0.5000 0.0000 0.7506 1\n Zn Zn9 1 0.5000 0.5000 0.7506 1\n Zn Zn10 1 0.0000 0.5000 0.2506 1\n Zn Zn11 1 0.5000 0.5000 0.2506 1\n Si Si12 1 0.2353 0.8871 0.3893 1\n Si Si13 1 0.2353 0.3481 0.1119 1\n Si Si14 1 0.8871 0.2353 0.8893 1\n Si Si15 1 0.6519 0.8871 0.8893 1\n Si Si16 1 0.3481 0.2353 0.3893 1\n Si Si17 1 0.7647 0.6519 0.1119 1\n Si Si18 1 0.7647 0.1129 0.3893 1\n Si Si19 1 0.6519 0.7647 0.6119 1\n Si Si20 1 0.6519 0.8872 0.1119 1\n Si Si21 1 0.8872 0.2353 0.1119 1\n Si Si22 1 0.2353 0.8872 0.6119 1\n Si Si23 1 0.1129 0.7647 0.8893 1\n Si Si24 1 0.1129 0.3481 0.3893 1\n Si Si25 1 0.3481 0.1129 0.8893 1\n Si Si26 1 0.3481 0.1128 0.1119 1\n Si Si27 1 0.2353 0.3481 0.8893 1\n Si Si28 1 0.6519 0.7647 0.3893 1\n Si Si29 1 0.3481 0.2353 0.6119 1\n Si Si30 1 0.1128 0.3481 0.6119 1\n Si Si31 1 0.8872 0.6519 0.6119 1\n Si Si32 1 0.7647 0.6519 0.8893 1\n Si Si33 1 0.1128 0.7647 0.1119 1\n Si Si34 1 0.8871 0.6519 0.3893 1\n Si Si35 1 0.7647 0.1128 0.6119 1\n O O36 1 0.8774 0.6216 0.5006 1\n O O37 1 0.2764 0.0583 0.3610 1\n O O38 1 0.7442 0.6216 0.0006 1\n O O39 1 0.5024 0.6577 0.6712 1\n O O40 1 0.6580 0.1556 0.3298 1\n O O41 1 0.3420 0.8444 0.3298 1\n O O42 1 0.2178 0.9417 0.1404 1\n O O43 1 0.4976 0.1553 0.1712 1\n O O44 1 0.7822 0.7239 0.6404 1\n O O45 1 0.3784 0.1226 0.0006 1\n O O46 1 0.2764 0.2181 0.8610 1\n O O47 1 0.7442 0.1226 0.5006 1\n O O48 1 0.2558 0.8774 0.5006 1\n O O49 1 0.2178 0.2761 0.6404 1\n O O50 1 0.6216 0.7442 0.5006 1\n O O51 1 0.2181 0.9417 0.8610 1\n O O52 1 0.6577 0.1553 0.6712 1\n O O53 1 0.8447 0.5024 0.6712 1\n O O54 1 0.1556 0.4976 0.3298 1\n O O55 1 0.0583 0.2761 0.1404 1\n O O56 1 0.1553 0.4976 0.6712 1\n O O57 1 0.6216 0.8774 0.0006 1\n O O58 1 0.2761 0.0583 0.6404 1\n O O59 1 0.2761 0.2178 0.1404 1\n O O60 1 0.7239 0.7822 0.1404 1\n O O61 1 0.1553 0.6577 0.1712 1\n O O62 1 0.3423 0.4976 0.1712 1\n O O63 1 0.8447 0.3423 0.1712 1\n O O64 1 0.3784 0.2558 0.5006 1\n O O65 1 0.9417 0.2181 0.3610 1\n O O66 1 0.2181 0.2764 0.3610 1\n O O67 1 0.7236 0.7819 0.8610 1\n O O68 1 0.9417 0.2178 0.6404 1\n O O69 1 0.9417 0.7236 0.8610 1\n O O70 1 0.3420 0.4976 0.8298 1\n O O71 1 0.1556 0.6580 0.8298 1\n O O72 1 0.7236 0.9417 0.3610 1\n O O73 1 0.7822 0.0583 0.1404 1\n O O74 1 0.4976 0.1556 0.8298 1\n O O75 1 0.2558 0.3784 0.0006 1\n O O76 1 0.7819 0.7236 0.3610 1\n O O77 1 0.3423 0.8447 0.6712 1\n O O78 1 0.0583 0.7819 0.3610 1\n O O79 1 0.9417 0.7239 0.1404 1\n O O80 1 0.8444 0.3420 0.8298 1\n O O81 1 0.5024 0.8447 0.1712 1\n O O82 1 0.6577 0.5024 0.1712 1\n O O83 1 0.5024 0.6580 0.3298 1\n O O84 1 0.7819 0.0583 0.8610 1\n O O85 1 0.7239 0.9417 0.6404 1\n O O86 1 0.4976 0.3423 0.6712 1\n O O87 1 0.0583 0.7822 0.6404 1\n O O88 1 0.6580 0.5024 0.8298 1\n O O89 1 0.8774 0.2558 0.0006 1\n O O90 1 0.5024 0.8444 0.8298 1\n O O91 1 0.1226 0.3784 0.5006 1\n O O92 1 0.8444 0.5024 0.3298 1\n O O93 1 0.0583 0.2764 0.8610 1\n O O94 1 0.4976 0.3420 0.3298 1\n O O95 1 0.1226 0.7442 0.0006 1\n", + "output": "data_image0\n_chemical_formula_structural K2Mn4Zn6Si24O60Al\n_chemical_formula_sum \"K2 Mn4 Zn6 Si24 O60 Al1\"\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.2472 1.0000\n K K2 1.0000 0.0000 0.0000 0.7472 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2504 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.7504 1.0000\n Mn Mn3 1.0000 0.6667 0.3333 0.2504 1.0000\n Mn Mn4 1.0000 0.6667 0.3333 0.7504 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.7506 1.0000\n Zn Zn2 1.0000 0.5000 0.0000 0.2506 1.0000\n Zn Zn3 1.0000 0.5000 0.0000 0.7506 1.0000\n Zn Zn4 1.0000 0.5000 0.5000 0.7506 1.0000\n Zn Zn5 1.0000 0.0000 0.5000 0.2506 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.2506 1.0000\n Si Si1 1.0000 0.2353 0.8871 0.3893 1.0000\n Si Si2 1.0000 0.2353 0.3481 0.1119 1.0000\n Si Si3 1.0000 0.8871 0.2353 0.8893 1.0000\n Si Si4 1.0000 0.6519 0.8871 0.8893 1.0000\n Si Si5 1.0000 0.3481 0.2353 0.3893 1.0000\n Si Si6 1.0000 0.7647 0.6519 0.1119 1.0000\n Si Si7 1.0000 0.7647 0.1129 0.3893 1.0000\n Si Si8 1.0000 0.6519 0.7647 0.6119 1.0000\n Si Si9 1.0000 0.6519 0.8872 0.1119 1.0000\n Si Si10 1.0000 0.8872 0.2353 0.1119 1.0000\n Si Si11 1.0000 0.2353 0.8872 0.6119 1.0000\n Si Si12 1.0000 0.1129 0.7647 0.8893 1.0000\n Si Si13 1.0000 0.1129 0.3481 0.3893 1.0000\n Si Si14 1.0000 0.3481 0.1129 0.8893 1.0000\n Si Si15 1.0000 0.3481 0.1128 0.1119 1.0000\n Si Si16 1.0000 0.2353 0.3481 0.8893 1.0000\n Si Si17 1.0000 0.6519 0.7647 0.3893 1.0000\n Si Si18 1.0000 0.3481 0.2353 0.6119 1.0000\n Si Si19 1.0000 0.1128 0.3481 0.6119 1.0000\n Si Si20 1.0000 0.8872 0.6519 0.6119 1.0000\n Si Si21 1.0000 0.7647 0.6519 0.8893 1.0000\n Si Si22 1.0000 0.1128 0.7647 0.1119 1.0000\n Si Si23 1.0000 0.8871 0.6519 0.3893 1.0000\n Si Si24 1.0000 0.7647 0.1128 0.6119 1.0000\n O O1 1.0000 0.8774 0.6216 0.5006 1.0000\n O O2 1.0000 0.2764 0.0583 0.3610 1.0000\n O O3 1.0000 0.7442 0.6216 0.0006 1.0000\n O O4 1.0000 0.5024 0.6577 0.6712 1.0000\n O O5 1.0000 0.6580 0.1556 0.3298 1.0000\n O O6 1.0000 0.3420 0.8444 0.3298 1.0000\n O O7 1.0000 0.2178 0.9417 0.1404 1.0000\n O O8 1.0000 0.4976 0.1553 0.1712 1.0000\n O O9 1.0000 0.7822 0.7239 0.6404 1.0000\n O O10 1.0000 0.3784 0.1226 0.0006 1.0000\n O O11 1.0000 0.2764 0.2181 0.8610 1.0000\n O O12 1.0000 0.7442 0.1226 0.5006 1.0000\n O O13 1.0000 0.2558 0.8774 0.5006 1.0000\n O O14 1.0000 0.2178 0.2761 0.6404 1.0000\n O O15 1.0000 0.6216 0.7442 0.5006 1.0000\n O O16 1.0000 0.2181 0.9417 0.8610 1.0000\n O O17 1.0000 0.6577 0.1553 0.6712 1.0000\n O O18 1.0000 0.8447 0.5024 0.6712 1.0000\n O O19 1.0000 0.1556 0.4976 0.3298 1.0000\n O O20 1.0000 0.0583 0.2761 0.1404 1.0000\n O O21 1.0000 0.1553 0.4976 0.6712 1.0000\n O O22 1.0000 0.6216 0.8774 0.0006 1.0000\n O O23 1.0000 0.2761 0.0583 0.6404 1.0000\n O O24 1.0000 0.2761 0.2178 0.1404 1.0000\n O O25 1.0000 0.7239 0.7822 0.1404 1.0000\n O O26 1.0000 0.1553 0.6577 0.1712 1.0000\n O O27 1.0000 0.3423 0.4976 0.1712 1.0000\n O O28 1.0000 0.8447 0.3423 0.1712 1.0000\n O O29 1.0000 0.3784 0.2558 0.5006 1.0000\n O O30 1.0000 0.9417 0.2181 0.3610 1.0000\n O O31 1.0000 0.2181 0.2764 0.3610 1.0000\n O O32 1.0000 0.7236 0.7819 0.8610 1.0000\n O O33 1.0000 0.9417 0.2178 0.6404 1.0000\n O O34 1.0000 0.9417 0.7236 0.8610 1.0000\n O O35 1.0000 0.3420 0.4976 0.8298 1.0000\n O O36 1.0000 0.1556 0.6580 0.8298 1.0000\n O O37 1.0000 0.7236 0.9417 0.3610 1.0000\n O O38 1.0000 0.7822 0.0583 0.1404 1.0000\n O O39 1.0000 0.4976 0.1556 0.8298 1.0000\n O O40 1.0000 0.2558 0.3784 0.0006 1.0000\n O O41 1.0000 0.7819 0.7236 0.3610 1.0000\n O O42 1.0000 0.3423 0.8447 0.6712 1.0000\n O O43 1.0000 0.0583 0.7819 0.3610 1.0000\n O O44 1.0000 0.9417 0.7239 0.1404 1.0000\n O O45 1.0000 0.8444 0.3420 0.8298 1.0000\n O O46 1.0000 0.5024 0.8447 0.1712 1.0000\n O O47 1.0000 0.6577 0.5024 0.1712 1.0000\n O O48 1.0000 0.5024 0.6580 0.3298 1.0000\n O O49 1.0000 0.7819 0.0583 0.8610 1.0000\n O O50 1.0000 0.7239 0.9417 0.6404 1.0000\n O O51 1.0000 0.4976 0.3423 0.6712 1.0000\n O O52 1.0000 0.0583 0.7822 0.6404 1.0000\n O O53 1.0000 0.6580 0.5024 0.8298 1.0000\n O O54 1.0000 0.8774 0.2558 0.0006 1.0000\n O O55 1.0000 0.5024 0.8444 0.8298 1.0000\n O O56 1.0000 0.1226 0.3784 0.5006 1.0000\n O O57 1.0000 0.8444 0.5024 0.3298 1.0000\n O O58 1.0000 0.0583 0.2764 0.8610 1.0000\n O O59 1.0000 0.4976 0.3420 0.3298 1.0000\n O O60 1.0000 0.1226 0.7442 0.0006 1.0000\n Al Al1 1.0000 0.8636 0.4651 0.3610 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 27 and 11 that are 6.9800 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_V2Re2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Re2O11\n_chemical_formula_sum 'V4 Re4 O22'\n_cell_volume 459.4584\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2264 0.3760 0.2254 1\n V V1 1 0.6331 0.2636 0.5589 1\n V V2 1 0.4289 0.7915 0.0786 1\n V V3 1 0.8132 0.6337 0.7111 1\n Re Re4 1 0.0140 0.0193 0.5129 1\n Re Re5 1 0.7310 0.4724 0.1446 1\n Re Re6 1 0.0125 0.9806 0.0231 1\n Re Re7 1 0.2521 0.5083 0.6468 1\n O O8 1 0.4745 0.8923 0.2220 1\n O O9 1 0.1329 0.2558 0.6390 1\n O O10 1 0.3068 0.1160 0.4669 1\n O O11 1 0.0884 0.1044 0.1782 1\n O O12 1 0.2102 0.4414 0.3780 1\n O O13 1 0.8149 0.1224 0.4626 1\n O O14 1 0.8715 0.7230 0.1327 1\n O O15 1 0.2896 0.5681 0.8138 1\n O O16 1 0.7902 0.5726 0.8689 1\n O O17 1 0.5502 0.2907 0.0454 1\n O O18 1 0.2043 0.8664 0.9809 1\n O O19 1 0.5861 0.1438 0.6938 1\n O O20 1 0.9309 0.4803 0.6134 1\n O O21 1 0.9881 0.4273 0.1321 1\n O O22 1 0.7114 0.9117 0.9819 1\n O O23 1 0.4413 0.5537 0.1209 1\n O O24 1 0.5428 0.4802 0.6126 1\n O O25 1 0.3455 0.7200 0.5618 1\n O O26 1 0.6519 0.4082 0.3097 1\n O O27 1 0.9530 0.8940 0.6720 1\n O O28 1 0.1059 0.1580 0.9106 1\n O O29 1 0.9185 0.8272 0.4102 1\n", + "output": "data_image0\n_chemical_formula_structural V4Re4O23\n_chemical_formula_sum \"V4 Re4 O23\"\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2264 0.3760 0.2254 1.0000\n V V2 1.0000 0.6331 0.2636 0.5589 1.0000\n V V3 1.0000 0.4289 0.7915 0.0786 1.0000\n V V4 1.0000 0.8132 0.6337 0.7111 1.0000\n Re Re1 1.0000 0.0140 0.0193 0.5129 1.0000\n Re Re2 1.0000 0.7310 0.4724 0.1446 1.0000\n Re Re3 1.0000 0.0125 0.9806 0.0231 1.0000\n Re Re4 1.0000 0.2521 0.5083 0.6468 1.0000\n O O1 1.0000 0.4745 0.8923 0.2220 1.0000\n O O2 1.0000 0.1329 0.2558 0.6390 1.0000\n O O3 1.0000 0.3068 0.1160 0.4669 1.0000\n O O4 1.0000 0.0884 0.1044 0.1782 1.0000\n O O5 1.0000 0.2102 0.4414 0.3780 1.0000\n O O6 1.0000 0.8149 0.1224 0.4626 1.0000\n O O7 1.0000 0.8715 0.7230 0.1327 1.0000\n O O8 1.0000 0.2896 0.5681 0.8138 1.0000\n O O9 1.0000 0.7902 0.5726 0.8689 1.0000\n O O10 1.0000 0.5502 0.2907 0.0454 1.0000\n O O11 1.0000 0.2043 0.8664 0.9809 1.0000\n O O12 1.0000 0.5861 0.1438 0.6938 1.0000\n O O13 1.0000 0.9309 0.4803 0.6134 1.0000\n O O14 1.0000 0.9881 0.4273 0.1321 1.0000\n O O15 1.0000 0.7114 0.9117 0.9819 1.0000\n O O16 1.0000 0.4413 0.5537 0.1209 1.0000\n O O17 1.0000 0.5428 0.4802 0.6126 1.0000\n O O18 1.0000 0.3455 0.7200 0.5618 1.0000\n O O19 1.0000 0.6519 0.4082 0.3097 1.0000\n O O20 1.0000 0.9530 0.8940 0.6720 1.0000\n O O21 1.0000 0.1059 0.1580 0.9106 1.0000\n O O22 1.0000 0.9185 0.8272 0.4102 1.0000\n O O23 1.0000 0.2094 0.2150 0.2473 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 75 and 14 that are 2.9500 Å from 75 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePO4\n_chemical_formula_sum 'Li12 Fe12 P12 O48'\n_cell_volume 882.0420\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7450 0.0839 0.0826 1\n Li Li1 1 0.7295 0.0871 0.7492 1\n Li Li2 1 0.2450 0.5839 0.4174 1\n Li Li3 1 0.7319 0.0862 0.4157 1\n Li Li4 1 0.7295 0.4129 0.2492 1\n Li Li5 1 0.7319 0.4138 0.9157 1\n Li Li6 1 0.2295 0.5871 0.7508 1\n Li Li7 1 0.2319 0.9138 0.5843 1\n Li Li8 1 0.2450 0.9161 0.9174 1\n Li Li9 1 0.2319 0.5862 0.0843 1\n Li Li10 1 0.2295 0.9129 0.2508 1\n Li Li11 1 0.7450 0.4161 0.5826 1\n Fe Fe12 1 0.7362 0.7512 0.6666 1\n Fe Fe13 1 0.7362 0.7488 0.1666 1\n Fe Fe14 1 0.7367 0.7479 0.3333 1\n Fe Fe15 1 0.2367 0.2479 0.1667 1\n Fe Fe16 1 0.2367 0.2521 0.6667 1\n Fe Fe17 1 0.7348 0.7509 0.4998 1\n Fe Fe18 1 0.2362 0.2512 0.8334 1\n Fe Fe19 1 0.2348 0.2509 0.0002 1\n Fe Fe20 1 0.2348 0.2491 0.5002 1\n Fe Fe21 1 0.2362 0.2488 0.3334 1\n Fe Fe22 1 0.7367 0.7521 0.8333 1\n Fe Fe23 1 0.7348 0.7491 0.9998 1\n P P24 1 0.7378 0.0980 0.2496 1\n P P25 1 0.7378 0.4020 0.7496 1\n P P26 1 0.7362 0.1003 0.9164 1\n P P27 1 0.7362 0.3997 0.4164 1\n P P28 1 0.7339 0.3989 0.0827 1\n P P29 1 0.7339 0.1011 0.5827 1\n P P30 1 0.2339 0.6011 0.9173 1\n P P31 1 0.2362 0.8997 0.0836 1\n P P32 1 0.2378 0.5980 0.2504 1\n P P33 1 0.2339 0.8989 0.4173 1\n P P34 1 0.2362 0.6003 0.5836 1\n P P35 1 0.2378 0.9020 0.7504 1\n O O36 1 0.0155 0.7871 0.7503 1\n O O37 1 0.9582 0.2851 0.4168 1\n O O38 1 0.4615 0.7890 0.7501 1\n O O39 1 0.7334 0.9976 0.5146 1\n O O40 1 0.4582 0.7851 0.0832 1\n O O41 1 0.0113 0.7148 0.9168 1\n O O42 1 0.7334 0.5024 0.0146 1\n O O43 1 0.2362 0.4940 0.1826 1\n O O44 1 0.4582 0.7149 0.5832 1\n O O45 1 0.9582 0.2149 0.9168 1\n O O46 1 0.7368 0.5020 0.3481 1\n O O47 1 0.7360 0.5032 0.1505 1\n O O48 1 0.2379 0.0053 0.8184 1\n O O49 1 0.5113 0.2148 0.5832 1\n O O50 1 0.2368 0.0020 0.1519 1\n O O51 1 0.5113 0.2852 0.0832 1\n O O52 1 0.5155 0.2129 0.2497 1\n O O53 1 0.2360 0.4968 0.8495 1\n O O54 1 0.0113 0.7852 0.4168 1\n O O55 1 0.2379 0.4947 0.3184 1\n O O56 1 0.2334 0.0024 0.4854 1\n O O57 1 0.2334 0.4976 0.9854 1\n O O58 1 0.7360 0.9968 0.6505 1\n O O59 1 0.0123 0.7864 0.0834 1\n O O60 1 0.7355 0.5046 0.4839 1\n O O61 1 0.7379 0.5053 0.6816 1\n O O62 1 0.9615 0.2110 0.2499 1\n O O63 1 0.4572 0.7150 0.9171 1\n O O64 1 0.7355 0.9954 0.9839 1\n O O65 1 0.4615 0.7110 0.2501 1\n O O66 1 0.9572 0.2850 0.0829 1\n O O67 1 0.2360 0.0032 0.3495 1\n O O68 1 0.2362 0.0060 0.6826 1\n O O69 1 0.2355 0.0046 0.0161 1\n O O70 1 0.9615 0.2890 0.7499 1\n O O71 1 0.0123 0.7136 0.5834 1\n O O72 1 0.4572 0.7850 0.4171 1\n O O73 1 0.7362 0.9940 0.3174 1\n O O74 1 0.7368 0.9980 0.8481 1\n O O75 1 0.2368 0.4980 0.6519 1\n O O76 1 0.5155 0.2871 0.7497 1\n O O77 1 0.9572 0.2150 0.5829 1\n O O78 1 0.2355 0.4954 0.5161 1\n O O79 1 0.7362 0.5060 0.8174 1\n O O80 1 0.7379 0.9947 0.1816 1\n O O81 1 0.0155 0.7129 0.2503 1\n O O82 1 0.5123 0.2864 0.4166 1\n O O83 1 0.5123 0.2136 0.9166 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe12P12O48Co\n_chemical_formula_sum \"Li12 Fe12 P12 O48 Co1\"\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7450 0.0839 0.0826 1.0000\n Li Li2 1.0000 0.7295 0.0871 0.7492 1.0000\n Li Li3 1.0000 0.2450 0.5839 0.4174 1.0000\n Li Li4 1.0000 0.7319 0.0862 0.4157 1.0000\n Li Li5 1.0000 0.7295 0.4129 0.2492 1.0000\n Li Li6 1.0000 0.7319 0.4138 0.9157 1.0000\n Li Li7 1.0000 0.2295 0.5871 0.7508 1.0000\n Li Li8 1.0000 0.2319 0.9138 0.5843 1.0000\n Li Li9 1.0000 0.2450 0.9161 0.9174 1.0000\n Li Li10 1.0000 0.2319 0.5862 0.0843 1.0000\n Li Li11 1.0000 0.2295 0.9129 0.2508 1.0000\n Li Li12 1.0000 0.7450 0.4161 0.5826 1.0000\n Fe Fe1 1.0000 0.7362 0.7512 0.6666 1.0000\n Fe Fe2 1.0000 0.7362 0.7488 0.1666 1.0000\n Fe Fe3 1.0000 0.7367 0.7479 0.3333 1.0000\n Fe Fe4 1.0000 0.2367 0.2479 0.1667 1.0000\n Fe Fe5 1.0000 0.2367 0.2521 0.6667 1.0000\n Fe Fe6 1.0000 0.7348 0.7509 0.4998 1.0000\n Fe Fe7 1.0000 0.2362 0.2512 0.8334 1.0000\n Fe Fe8 1.0000 0.2348 0.2509 0.0002 1.0000\n Fe Fe9 1.0000 0.2348 0.2491 0.5002 1.0000\n Fe Fe10 1.0000 0.2362 0.2488 0.3334 1.0000\n Fe Fe11 1.0000 0.7367 0.7521 0.8333 1.0000\n Fe Fe12 1.0000 0.7348 0.7491 0.9998 1.0000\n P P1 1.0000 0.7378 0.0980 0.2496 1.0000\n P P2 1.0000 0.7378 0.4020 0.7496 1.0000\n P P3 1.0000 0.7362 0.1003 0.9164 1.0000\n P P4 1.0000 0.7362 0.3997 0.4164 1.0000\n P P5 1.0000 0.7339 0.3989 0.0827 1.0000\n P P6 1.0000 0.7339 0.1011 0.5827 1.0000\n P P7 1.0000 0.2339 0.6011 0.9173 1.0000\n P P8 1.0000 0.2362 0.8997 0.0836 1.0000\n P P9 1.0000 0.2378 0.5980 0.2504 1.0000\n P P10 1.0000 0.2339 0.8989 0.4173 1.0000\n P P11 1.0000 0.2362 0.6003 0.5836 1.0000\n P P12 1.0000 0.2378 0.9020 0.7504 1.0000\n O O1 1.0000 0.0155 0.7871 0.7503 1.0000\n O O2 1.0000 0.9582 0.2851 0.4168 1.0000\n O O3 1.0000 0.4615 0.7890 0.7501 1.0000\n O O4 1.0000 0.7334 0.9976 0.5146 1.0000\n O O5 1.0000 0.4582 0.7851 0.0832 1.0000\n O O6 1.0000 0.0113 0.7148 0.9168 1.0000\n O O7 1.0000 0.7334 0.5024 0.0146 1.0000\n O O8 1.0000 0.2362 0.4940 0.1826 1.0000\n O O9 1.0000 0.4582 0.7149 0.5832 1.0000\n O O10 1.0000 0.9582 0.2149 0.9168 1.0000\n O O11 1.0000 0.7368 0.5020 0.3481 1.0000\n O O12 1.0000 0.7360 0.5032 0.1505 1.0000\n O O13 1.0000 0.2379 0.0053 0.8184 1.0000\n O O14 1.0000 0.5113 0.2148 0.5832 1.0000\n O O15 1.0000 0.2368 0.0020 0.1519 1.0000\n O O16 1.0000 0.5113 0.2852 0.0832 1.0000\n O O17 1.0000 0.5155 0.2129 0.2497 1.0000\n O O18 1.0000 0.2360 0.4968 0.8495 1.0000\n O O19 1.0000 0.0113 0.7852 0.4168 1.0000\n O O20 1.0000 0.2379 0.4947 0.3184 1.0000\n O O21 1.0000 0.2334 0.0024 0.4854 1.0000\n O O22 1.0000 0.2334 0.4976 0.9854 1.0000\n O O23 1.0000 0.7360 0.9968 0.6505 1.0000\n O O24 1.0000 0.0123 0.7864 0.0834 1.0000\n O O25 1.0000 0.7355 0.5046 0.4839 1.0000\n O O26 1.0000 0.7379 0.5053 0.6816 1.0000\n O O27 1.0000 0.9615 0.2110 0.2499 1.0000\n O O28 1.0000 0.4572 0.7150 0.9171 1.0000\n O O29 1.0000 0.7355 0.9954 0.9839 1.0000\n O O30 1.0000 0.4615 0.7110 0.2501 1.0000\n O O31 1.0000 0.9572 0.2850 0.0829 1.0000\n O O32 1.0000 0.2360 0.0032 0.3495 1.0000\n O O33 1.0000 0.2362 0.0060 0.6826 1.0000\n O O34 1.0000 0.2355 0.0046 0.0161 1.0000\n O O35 1.0000 0.9615 0.2890 0.7499 1.0000\n O O36 1.0000 0.0123 0.7136 0.5834 1.0000\n O O37 1.0000 0.4572 0.7850 0.4171 1.0000\n O O38 1.0000 0.7362 0.9940 0.3174 1.0000\n O O39 1.0000 0.7368 0.9980 0.8481 1.0000\n O O40 1.0000 0.2368 0.4980 0.6519 1.0000\n O O41 1.0000 0.5155 0.2871 0.7497 1.0000\n O O42 1.0000 0.9572 0.2150 0.5829 1.0000\n O O43 1.0000 0.2355 0.4954 0.5161 1.0000\n O O44 1.0000 0.7362 0.5060 0.8174 1.0000\n O O45 1.0000 0.7379 0.9947 0.1816 1.0000\n O O46 1.0000 0.0155 0.7129 0.2503 1.0000\n O O47 1.0000 0.5123 0.2864 0.4166 1.0000\n O O48 1.0000 0.5123 0.2136 0.9166 1.0000\n Co Co1 1.0000 0.4499 0.6046 0.5160 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 15 and 42 that are 0.8400 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_TlCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrO4\n_chemical_formula_sum 'Tl8 Cr8 O32'\n_cell_volume 765.4183\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.3200 0.6036 1\n Tl Tl1 1 0.7500 0.8200 0.8964 1\n Tl Tl2 1 0.2500 0.0367 0.3705 1\n Tl Tl3 1 0.7500 0.5367 0.1295 1\n Tl Tl4 1 0.7500 0.6800 0.3964 1\n Tl Tl5 1 0.2500 0.1800 0.1036 1\n Tl Tl6 1 0.7500 0.9633 0.6295 1\n Tl Tl7 1 0.2500 0.4633 0.8705 1\n Cr Cr8 1 0.7500 0.2808 0.4669 1\n Cr Cr9 1 0.7500 0.2192 0.9669 1\n Cr Cr10 1 0.2500 0.0192 0.7854 1\n Cr Cr11 1 0.7500 0.9808 0.2146 1\n Cr Cr12 1 0.7500 0.5192 0.7146 1\n Cr Cr13 1 0.2500 0.7808 0.0331 1\n Cr Cr14 1 0.2500 0.7192 0.5331 1\n Cr Cr15 1 0.2500 0.4808 0.2854 1\n O O16 1 0.2500 0.7432 0.1386 1\n O O17 1 0.4887 0.9120 0.7983 1\n O O18 1 0.7500 0.4683 0.4840 1\n O O19 1 0.7500 0.8451 0.1421 1\n O O20 1 0.0148 0.6998 0.9843 1\n O O21 1 0.4852 0.6998 0.9843 1\n O O22 1 0.2500 0.4055 0.1811 1\n O O23 1 0.0113 0.9120 0.7983 1\n O O24 1 0.2500 0.7568 0.6386 1\n O O25 1 0.2500 0.5317 0.5160 1\n O O26 1 0.2500 0.0945 0.6811 1\n O O27 1 0.9887 0.0880 0.2017 1\n O O28 1 0.7500 0.0317 0.9840 1\n O O29 1 0.7500 0.5945 0.8189 1\n O O30 1 0.9887 0.4120 0.7017 1\n O O31 1 0.7500 0.9055 0.3189 1\n O O32 1 0.5113 0.4120 0.7017 1\n O O33 1 0.9852 0.3002 0.0157 1\n O O34 1 0.2500 0.3451 0.3579 1\n O O35 1 0.2500 0.9683 0.0160 1\n O O36 1 0.0113 0.5880 0.2983 1\n O O37 1 0.5148 0.3002 0.0157 1\n O O38 1 0.7500 0.2568 0.8614 1\n O O39 1 0.9852 0.1998 0.5157 1\n O O40 1 0.0148 0.8002 0.4843 1\n O O41 1 0.7500 0.6549 0.6421 1\n O O42 1 0.4887 0.5880 0.2983 1\n O O43 1 0.7500 0.2432 0.3614 1\n O O44 1 0.5113 0.0880 0.2017 1\n O O45 1 0.5148 0.1998 0.5157 1\n O O46 1 0.2500 0.1549 0.8579 1\n O O47 1 0.4852 0.8002 0.4843 1\n", + "output": "data_image0\n_chemical_formula_structural Tl8Cr8O32Np\n_chemical_formula_sum \"Tl8 Cr8 O32 Np1\"\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.3200 0.6036 1.0000\n Tl Tl2 1.0000 0.7500 0.8200 0.8964 1.0000\n Tl Tl3 1.0000 0.2500 0.0367 0.3705 1.0000\n Tl Tl4 1.0000 0.7500 0.5367 0.1295 1.0000\n Tl Tl5 1.0000 0.7500 0.6800 0.3964 1.0000\n Tl Tl6 1.0000 0.2500 0.1800 0.1036 1.0000\n Tl Tl7 1.0000 0.7500 0.9633 0.6295 1.0000\n Tl Tl8 1.0000 0.2500 0.4633 0.8705 1.0000\n Cr Cr1 1.0000 0.7500 0.2808 0.4669 1.0000\n Cr Cr2 1.0000 0.7500 0.2192 0.9669 1.0000\n Cr Cr3 1.0000 0.2500 0.0192 0.7854 1.0000\n Cr Cr4 1.0000 0.7500 0.9808 0.2146 1.0000\n Cr Cr5 1.0000 0.7500 0.5192 0.7146 1.0000\n Cr Cr6 1.0000 0.2500 0.7808 0.0331 1.0000\n Cr Cr7 1.0000 0.2500 0.7192 0.5331 1.0000\n Cr Cr8 1.0000 0.2500 0.4808 0.2854 1.0000\n O O1 1.0000 0.2500 0.7432 0.1386 1.0000\n O O2 1.0000 0.4887 0.9120 0.7983 1.0000\n O O3 1.0000 0.7500 0.4683 0.4840 1.0000\n O O4 1.0000 0.7500 0.8451 0.1421 1.0000\n O O5 1.0000 0.0148 0.6998 0.9843 1.0000\n O O6 1.0000 0.4852 0.6998 0.9843 1.0000\n O O7 1.0000 0.2500 0.4055 0.1811 1.0000\n O O8 1.0000 0.0113 0.9120 0.7983 1.0000\n O O9 1.0000 0.2500 0.7568 0.6386 1.0000\n O O10 1.0000 0.2500 0.5317 0.5160 1.0000\n O O11 1.0000 0.2500 0.0945 0.6811 1.0000\n O O12 1.0000 0.9887 0.0880 0.2017 1.0000\n O O13 1.0000 0.7500 0.0317 0.9840 1.0000\n O O14 1.0000 0.7500 0.5945 0.8189 1.0000\n O O15 1.0000 0.9887 0.4120 0.7017 1.0000\n O O16 1.0000 0.7500 0.9055 0.3189 1.0000\n O O17 1.0000 0.5113 0.4120 0.7017 1.0000\n O O18 1.0000 0.9852 0.3002 0.0157 1.0000\n O O19 1.0000 0.2500 0.3451 0.3579 1.0000\n O O20 1.0000 0.2500 0.9683 0.0160 1.0000\n O O21 1.0000 0.0113 0.5880 0.2983 1.0000\n O O22 1.0000 0.5148 0.3002 0.0157 1.0000\n O O23 1.0000 0.7500 0.2568 0.8614 1.0000\n O O24 1.0000 0.9852 0.1998 0.5157 1.0000\n O O25 1.0000 0.0148 0.8002 0.4843 1.0000\n O O26 1.0000 0.7500 0.6549 0.6421 1.0000\n O O27 1.0000 0.4887 0.5880 0.2983 1.0000\n O O28 1.0000 0.7500 0.2432 0.3614 1.0000\n O O29 1.0000 0.5113 0.0880 0.2017 1.0000\n O O30 1.0000 0.5148 0.1998 0.5157 1.0000\n O O31 1.0000 0.2500 0.1549 0.8579 1.0000\n O O32 1.0000 0.4852 0.8002 0.4843 1.0000\n Np Np1 1.0000 0.3679 0.5337 0.2917 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 14 and 16 that are 6.3400 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3La4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3La4O9\n_chemical_formula_sum 'Sr6 La8 O18'\n_cell_volume 678.5105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0621 0.4226 0.0582 1\n Sr Sr1 1 0.3814 0.1834 0.2248 1\n Sr Sr2 1 0.0699 0.8641 0.7722 1\n Sr Sr3 1 0.6984 0.4373 0.4480 1\n Sr Sr4 1 0.8673 0.1746 0.9436 1\n Sr Sr5 1 0.8068 0.7583 0.4898 1\n La La6 1 0.4281 0.1252 0.8741 1\n La La7 1 0.1894 0.8561 0.0766 1\n La La8 1 0.4016 0.1465 0.5550 1\n La La9 1 0.3029 0.8118 0.3989 1\n La La10 1 0.5489 0.5187 0.8412 1\n La La11 1 0.8781 0.1115 0.3039 1\n La La12 1 0.7213 0.8173 0.1009 1\n La La13 1 0.0727 0.4772 0.6949 1\n O O14 1 0.9957 0.3190 0.2857 1\n O O15 1 0.2653 0.0419 0.4450 1\n O O16 1 0.1948 0.0797 0.7710 1\n O O17 1 0.1094 0.7034 0.6067 1\n O O18 1 0.0657 0.8094 0.3038 1\n O O19 1 0.0396 0.6926 0.9901 1\n O O20 1 0.4474 0.3159 0.9863 1\n O O21 1 0.5597 0.2737 0.3562 1\n O O22 1 0.3944 0.3448 0.7026 1\n O O23 1 0.3957 0.9204 0.1691 1\n O O24 1 0.4350 0.7466 0.9021 1\n O O25 1 0.7390 0.9842 0.8936 1\n O O26 1 0.7910 0.5146 0.6278 1\n O O27 1 0.6323 0.6907 0.3479 1\n O O28 1 0.1326 0.1393 0.0454 1\n O O29 1 0.8538 0.4432 0.8958 1\n O O30 1 0.7834 0.0172 0.1536 1\n O O31 1 0.7061 0.0143 0.5209 1\n", + "output": "data_image0\n_chemical_formula_structural Sr6La8O18Mo\n_chemical_formula_sum \"Sr6 La8 O18 Mo1\"\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0621 0.4226 0.0582 1.0000\n Sr Sr2 1.0000 0.3814 0.1834 0.2248 1.0000\n Sr Sr3 1.0000 0.0699 0.8641 0.7722 1.0000\n Sr Sr4 1.0000 0.6984 0.4373 0.4480 1.0000\n Sr Sr5 1.0000 0.8673 0.1746 0.9436 1.0000\n Sr Sr6 1.0000 0.8068 0.7583 0.4898 1.0000\n La La1 1.0000 0.4281 0.1252 0.8741 1.0000\n La La2 1.0000 0.1894 0.8561 0.0766 1.0000\n La La3 1.0000 0.4016 0.1465 0.5550 1.0000\n La La4 1.0000 0.3029 0.8118 0.3989 1.0000\n La La5 1.0000 0.5489 0.5187 0.8412 1.0000\n La La6 1.0000 0.8781 0.1115 0.3039 1.0000\n La La7 1.0000 0.7213 0.8173 0.1009 1.0000\n La La8 1.0000 0.0727 0.4772 0.6949 1.0000\n O O1 1.0000 0.9957 0.3190 0.2857 1.0000\n O O2 1.0000 0.2653 0.0419 0.4450 1.0000\n O O3 1.0000 0.1948 0.0797 0.7710 1.0000\n O O4 1.0000 0.1094 0.7034 0.6067 1.0000\n O O5 1.0000 0.0657 0.8094 0.3038 1.0000\n O O6 1.0000 0.0396 0.6926 0.9901 1.0000\n O O7 1.0000 0.4474 0.3159 0.9863 1.0000\n O O8 1.0000 0.5597 0.2737 0.3562 1.0000\n O O9 1.0000 0.3944 0.3448 0.7026 1.0000\n O O10 1.0000 0.3957 0.9204 0.1691 1.0000\n O O11 1.0000 0.4350 0.7466 0.9021 1.0000\n O O12 1.0000 0.7390 0.9842 0.8936 1.0000\n O O13 1.0000 0.7910 0.5146 0.6278 1.0000\n O O14 1.0000 0.6323 0.6907 0.3479 1.0000\n O O15 1.0000 0.1326 0.1393 0.0454 1.0000\n O O16 1.0000 0.8538 0.4432 0.8958 1.0000\n O O17 1.0000 0.7834 0.0172 0.1536 1.0000\n O O18 1.0000 0.7061 0.0143 0.5209 1.0000\n Mo Mo1 1.0000 0.2834 0.1062 0.7173 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 77 and 5 that are 2.7900 Å from 77 in the cif file.", + "input": "# generated using pymatgen\ndata_Rb6Te3P6(H13O20)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb6Te3P6(H13O20)2\n_chemical_formula_sum 'Rb6 Te3 P6 H26 O40'\n_cell_volume 1000.7657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3011 0.9036 0.7987 1\n Rb Rb1 1 0.6989 0.0964 0.2013 1\n Rb Rb2 1 0.9785 0.7187 0.1953 1\n Rb Rb3 1 0.0215 0.2813 0.8047 1\n Rb Rb4 1 0.6145 0.6938 0.6026 1\n Rb Rb5 1 0.3855 0.3062 0.3974 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n Te Te7 1 0.5000 0.0000 0.5000 1\n Te Te8 1 0.0000 0.5000 0.5000 1\n P P9 1 0.3880 0.5693 0.2277 1\n P P10 1 0.6120 0.4307 0.7723 1\n P P11 1 0.5191 0.7760 0.1378 1\n P P12 1 0.4809 0.2240 0.8622 1\n P P13 1 0.4985 0.6374 0.8970 1\n P P14 1 0.5015 0.3626 0.1030 1\n H H15 1 0.7241 0.8535 0.9515 1\n H H16 1 0.2759 0.1465 0.0485 1\n H H17 1 0.2510 0.8987 0.0933 1\n H H18 1 0.7490 0.1013 0.9067 1\n H H19 1 0.0041 0.7898 0.8968 1\n H H20 1 0.9959 0.2102 0.1032 1\n H H21 1 0.6578 0.8747 0.3849 1\n H H22 1 0.3422 0.1253 0.6151 1\n H H23 1 0.2171 0.8731 0.4684 1\n H H24 1 0.7829 0.1269 0.5316 1\n H H25 1 0.3420 0.0015 0.2756 1\n H H26 1 0.6580 0.9985 0.7244 1\n H H27 1 0.2065 0.5468 0.3932 1\n H H28 1 0.7935 0.4532 0.6068 1\n H H29 1 0.1552 0.6058 0.7227 1\n H H30 1 0.8448 0.3942 0.2773 1\n H H31 1 0.7654 0.6006 0.3775 1\n H H32 1 0.2346 0.3994 0.6225 1\n H H33 1 0.9414 0.5933 0.8719 1\n H H34 1 0.0586 0.4067 0.1281 1\n H H35 1 0.1427 0.6439 0.9412 1\n H H36 1 0.8573 0.3561 0.0588 1\n H H37 1 0.9465 0.9067 0.5256 1\n H H38 1 0.0535 0.0933 0.4744 1\n H H39 1 0.0008 0.7806 0.5093 1\n H H40 1 0.9992 0.2194 0.4907 1\n O O41 1 0.8001 0.9157 0.0283 1\n O O42 1 0.1999 0.0843 0.9717 1\n O O43 1 0.1596 0.9308 0.1259 1\n O O44 1 0.8404 0.0692 0.8741 1\n O O45 1 0.9846 0.8665 0.8654 1\n O O46 1 0.0154 0.1335 0.1346 1\n O O47 1 0.6664 0.8967 0.4747 1\n O O48 1 0.3336 0.1033 0.5253 1\n O O49 1 0.3065 0.8596 0.4286 1\n O O50 1 0.6935 0.1404 0.5714 1\n O O51 1 0.5405 0.9587 0.6609 1\n O O52 1 0.4595 0.0413 0.3391 1\n O O53 1 0.2250 0.5556 0.4828 1\n O O54 1 0.7750 0.4444 0.5172 1\n O O55 1 0.0691 0.6283 0.6503 1\n O O56 1 0.9309 0.3717 0.3497 1\n O O57 1 0.8988 0.6187 0.4086 1\n O O58 1 0.1012 0.3813 0.5914 1\n O O59 1 0.2115 0.5348 0.2406 1\n O O60 1 0.7885 0.4652 0.7594 1\n O O61 1 0.5500 0.5846 0.3395 1\n O O62 1 0.4500 0.4154 0.6605 1\n O O63 1 0.3772 0.6890 0.1716 1\n O O64 1 0.6228 0.3110 0.8284 1\n O O65 1 0.6063 0.5272 0.8894 1\n O O66 1 0.3937 0.4728 0.1106 1\n O O67 1 0.5838 0.6815 0.0482 1\n O O68 1 0.4162 0.3185 0.9518 1\n O O69 1 0.6779 0.8316 0.2517 1\n O O70 1 0.3221 0.1684 0.7483 1\n O O71 1 0.4156 0.8553 0.0644 1\n O O72 1 0.5844 0.1447 0.9356 1\n O O73 1 0.5626 0.7331 0.8409 1\n O O74 1 0.4374 0.2669 0.1591 1\n O O75 1 0.3040 0.5898 0.8565 1\n O O76 1 0.6960 0.4102 0.1435 1\n O O77 1 0.0260 0.6616 0.9370 1\n O O78 1 0.9740 0.3384 0.0630 1\n O O79 1 0.0507 0.8681 0.5398 1\n O O80 1 0.9493 0.1319 0.4602 1\n", + "output": "data_image0\n_chemical_formula_structural Rb6Te3P6H26O40Es\n_chemical_formula_sum \"Rb6 Te3 P6 H26 O40 Es1\"\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3011 0.9036 0.7987 1.0000\n Rb Rb2 1.0000 0.6989 0.0964 0.2013 1.0000\n Rb Rb3 1.0000 0.9785 0.7187 0.1953 1.0000\n Rb Rb4 1.0000 0.0215 0.2813 0.8047 1.0000\n Rb Rb5 1.0000 0.6145 0.6938 0.6026 1.0000\n Rb Rb6 1.0000 0.3855 0.3062 0.3974 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te2 1.0000 0.5000 1.0000 0.5000 1.0000\n Te Te3 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3880 0.5693 0.2277 1.0000\n P P2 1.0000 0.6120 0.4307 0.7723 1.0000\n P P3 1.0000 0.5191 0.7760 0.1378 1.0000\n P P4 1.0000 0.4809 0.2240 0.8622 1.0000\n P P5 1.0000 0.4985 0.6374 0.8970 1.0000\n P P6 1.0000 0.5015 0.3626 0.1030 1.0000\n H H1 1.0000 0.7241 0.8535 0.9515 1.0000\n H H2 1.0000 0.2759 0.1465 0.0485 1.0000\n H H3 1.0000 0.2510 0.8987 0.0933 1.0000\n H H4 1.0000 0.7490 0.1013 0.9067 1.0000\n H H5 1.0000 0.0041 0.7898 0.8968 1.0000\n H H6 1.0000 0.9959 0.2102 0.1032 1.0000\n H H7 1.0000 0.6578 0.8747 0.3849 1.0000\n H H8 1.0000 0.3422 0.1253 0.6151 1.0000\n H H9 1.0000 0.2171 0.8731 0.4684 1.0000\n H H10 1.0000 0.7829 0.1269 0.5316 1.0000\n H H11 1.0000 0.3420 0.0015 0.2756 1.0000\n H H12 1.0000 0.6580 0.9985 0.7244 1.0000\n H H13 1.0000 0.2065 0.5468 0.3932 1.0000\n H H14 1.0000 0.7935 0.4532 0.6068 1.0000\n H H15 1.0000 0.1552 0.6058 0.7227 1.0000\n H H16 1.0000 0.8448 0.3942 0.2773 1.0000\n H H17 1.0000 0.7654 0.6006 0.3775 1.0000\n H H18 1.0000 0.2346 0.3994 0.6225 1.0000\n H H19 1.0000 0.9414 0.5933 0.8719 1.0000\n H H20 1.0000 0.0586 0.4067 0.1281 1.0000\n H H21 1.0000 0.1427 0.6439 0.9412 1.0000\n H H22 1.0000 0.8573 0.3561 0.0588 1.0000\n H H23 1.0000 0.9465 0.9067 0.5256 1.0000\n H H24 1.0000 0.0535 0.0933 0.4744 1.0000\n H H25 1.0000 0.0008 0.7806 0.5093 1.0000\n H H26 1.0000 0.9992 0.2194 0.4907 1.0000\n O O1 1.0000 0.8001 0.9157 0.0283 1.0000\n O O2 1.0000 0.1999 0.0843 0.9717 1.0000\n O O3 1.0000 0.1596 0.9308 0.1259 1.0000\n O O4 1.0000 0.8404 0.0692 0.8741 1.0000\n O O5 1.0000 0.9846 0.8665 0.8654 1.0000\n O O6 1.0000 0.0154 0.1335 0.1346 1.0000\n O O7 1.0000 0.6664 0.8967 0.4747 1.0000\n O O8 1.0000 0.3336 0.1033 0.5253 1.0000\n O O9 1.0000 0.3065 0.8596 0.4286 1.0000\n O O10 1.0000 0.6935 0.1404 0.5714 1.0000\n O O11 1.0000 0.5405 0.9587 0.6609 1.0000\n O O12 1.0000 0.4595 0.0413 0.3391 1.0000\n O O13 1.0000 0.2250 0.5556 0.4828 1.0000\n O O14 1.0000 0.7750 0.4444 0.5172 1.0000\n O O15 1.0000 0.0691 0.6283 0.6503 1.0000\n O O16 1.0000 0.9309 0.3717 0.3497 1.0000\n O O17 1.0000 0.8988 0.6187 0.4086 1.0000\n O O18 1.0000 0.1012 0.3813 0.5914 1.0000\n O O19 1.0000 0.2115 0.5348 0.2406 1.0000\n O O20 1.0000 0.7885 0.4652 0.7594 1.0000\n O O21 1.0000 0.5500 0.5846 0.3395 1.0000\n O O22 1.0000 0.4500 0.4154 0.6605 1.0000\n O O23 1.0000 0.3772 0.6890 0.1716 1.0000\n O O24 1.0000 0.6228 0.3110 0.8284 1.0000\n O O25 1.0000 0.6063 0.5272 0.8894 1.0000\n O O26 1.0000 0.3937 0.4728 0.1106 1.0000\n O O27 1.0000 0.5838 0.6815 0.0482 1.0000\n O O28 1.0000 0.4162 0.3185 0.9518 1.0000\n O O29 1.0000 0.6779 0.8316 0.2517 1.0000\n O O30 1.0000 0.3221 0.1684 0.7483 1.0000\n O O31 1.0000 0.4156 0.8553 0.0644 1.0000\n O O32 1.0000 0.5844 0.1447 0.9356 1.0000\n O O33 1.0000 0.5626 0.7331 0.8409 1.0000\n O O34 1.0000 0.4374 0.2669 0.1591 1.0000\n O O35 1.0000 0.3040 0.5898 0.8565 1.0000\n O O36 1.0000 0.6960 0.4102 0.1435 1.0000\n O O37 1.0000 0.0260 0.6616 0.9370 1.0000\n O O38 1.0000 0.9740 0.3384 0.0630 1.0000\n O O39 1.0000 0.0507 0.8681 0.5398 1.0000\n O O40 1.0000 0.9493 0.1319 0.4602 1.0000\n Es Es1 1.0000 0.1452 0.5438 0.7580 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 54 and 50 that are 2.4600 Å from 54 in the cif file.", + "input": "# generated using pymatgen\ndata_K2TeH10(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2TeH10(NO7)2\n_chemical_formula_sum 'K4 Te2 H20 N4 O28'\n_cell_volume 667.5293\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5188 0.4895 0.3402 1\n K K1 1 0.0188 0.5105 0.1598 1\n K K2 1 0.4812 0.5105 0.6598 1\n K K3 1 0.9812 0.4895 0.8402 1\n Te Te4 1 0.5000 0.0000 0.5000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.1962 0.8191 0.5085 1\n H H7 1 0.6962 0.1809 0.9915 1\n H H8 1 0.8038 0.1809 0.4915 1\n H H9 1 0.3038 0.8191 0.0085 1\n H H10 1 0.2377 0.2446 0.0313 1\n H H11 1 0.7377 0.7554 0.4687 1\n H H12 1 0.7623 0.7554 0.9687 1\n H H13 1 0.2623 0.2446 0.5313 1\n H H14 1 0.4335 0.9812 0.3180 1\n H H15 1 0.9335 0.0188 0.1820 1\n H H16 1 0.5665 0.0188 0.6820 1\n H H17 1 0.0665 0.9812 0.8180 1\n H H18 1 0.1180 0.1191 0.3148 1\n H H19 1 0.6180 0.8809 0.1852 1\n H H20 1 0.8820 0.8809 0.6852 1\n H H21 1 0.3820 0.1191 0.8148 1\n H H22 1 0.4026 0.8703 0.1653 1\n H H23 1 0.9026 0.1297 0.3347 1\n H H24 1 0.5974 0.1297 0.8347 1\n H H25 1 0.0974 0.8703 0.6653 1\n N N26 1 0.5128 0.3420 0.1193 1\n N N27 1 0.0128 0.6580 0.3807 1\n N N28 1 0.4872 0.6580 0.8807 1\n N N29 1 0.9872 0.3420 0.6193 1\n O O30 1 0.2197 0.8600 0.0606 1\n O O31 1 0.7197 0.1400 0.4394 1\n O O32 1 0.7803 0.1400 0.9394 1\n O O33 1 0.2803 0.8600 0.5606 1\n O O34 1 0.0982 0.2454 0.0258 1\n O O35 1 0.5982 0.7546 0.4742 1\n O O36 1 0.9018 0.7546 0.9742 1\n O O37 1 0.4018 0.2454 0.5258 1\n O O38 1 0.3807 0.0608 0.3666 1\n O O39 1 0.8807 0.9392 0.1334 1\n O O40 1 0.6193 0.9392 0.6334 1\n O O41 1 0.1193 0.0608 0.8666 1\n O O42 1 0.3761 0.4031 0.1625 1\n O O43 1 0.8761 0.5969 0.3375 1\n O O44 1 0.6239 0.5969 0.8375 1\n O O45 1 0.1239 0.4031 0.6625 1\n O O46 1 0.1755 0.6408 0.3497 1\n O O47 1 0.6755 0.3592 0.1503 1\n O O48 1 0.8245 0.3592 0.6503 1\n O O49 1 0.3245 0.6408 0.8497 1\n O O50 1 0.9848 0.7421 0.4581 1\n O O51 1 0.4848 0.2579 0.0419 1\n O O52 1 0.0152 0.2579 0.5419 1\n O O53 1 0.5152 0.7421 0.9581 1\n O O54 1 0.4971 0.8584 0.2199 1\n O O55 1 0.9971 0.1416 0.2801 1\n O O56 1 0.5029 0.1416 0.7801 1\n O O57 1 0.0029 0.8584 0.7199 1\n", + "output": "data_image0\n_chemical_formula_structural K4Te2H20N4O28Fl\n_chemical_formula_sum \"K4 Te2 H20 N4 O28 Fl1\"\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5188 0.4895 0.3402 1.0000\n K K2 1.0000 0.0188 0.5105 0.1598 1.0000\n K K3 1.0000 0.4812 0.5105 0.6598 1.0000\n K K4 1.0000 0.9812 0.4895 0.8402 1.0000\n Te Te1 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.1962 0.8191 0.5085 1.0000\n H H2 1.0000 0.6962 0.1809 0.9915 1.0000\n H H3 1.0000 0.8038 0.1809 0.4915 1.0000\n H H4 1.0000 0.3038 0.8191 0.0085 1.0000\n H H5 1.0000 0.2377 0.2446 0.0313 1.0000\n H H6 1.0000 0.7377 0.7554 0.4687 1.0000\n H H7 1.0000 0.7623 0.7554 0.9687 1.0000\n H H8 1.0000 0.2623 0.2446 0.5313 1.0000\n H H9 1.0000 0.4335 0.9812 0.3180 1.0000\n H H10 1.0000 0.9335 0.0188 0.1820 1.0000\n H H11 1.0000 0.5665 0.0188 0.6820 1.0000\n H H12 1.0000 0.0665 0.9812 0.8180 1.0000\n H H13 1.0000 0.1180 0.1191 0.3148 1.0000\n H H14 1.0000 0.6180 0.8809 0.1852 1.0000\n H H15 1.0000 0.8820 0.8809 0.6852 1.0000\n H H16 1.0000 0.3820 0.1191 0.8148 1.0000\n H H17 1.0000 0.4026 0.8703 0.1653 1.0000\n H H18 1.0000 0.9026 0.1297 0.3347 1.0000\n H H19 1.0000 0.5974 0.1297 0.8347 1.0000\n H H20 1.0000 0.0974 0.8703 0.6653 1.0000\n N N1 1.0000 0.5128 0.3420 0.1193 1.0000\n N N2 1.0000 0.0128 0.6580 0.3807 1.0000\n N N3 1.0000 0.4872 0.6580 0.8807 1.0000\n N N4 1.0000 0.9872 0.3420 0.6193 1.0000\n O O1 1.0000 0.2197 0.8600 0.0606 1.0000\n O O2 1.0000 0.7197 0.1400 0.4394 1.0000\n O O3 1.0000 0.7803 0.1400 0.9394 1.0000\n O O4 1.0000 0.2803 0.8600 0.5606 1.0000\n O O5 1.0000 0.0982 0.2454 0.0258 1.0000\n O O6 1.0000 0.5982 0.7546 0.4742 1.0000\n O O7 1.0000 0.9018 0.7546 0.9742 1.0000\n O O8 1.0000 0.4018 0.2454 0.5258 1.0000\n O O9 1.0000 0.3807 0.0608 0.3666 1.0000\n O O10 1.0000 0.8807 0.9392 0.1334 1.0000\n O O11 1.0000 0.6193 0.9392 0.6334 1.0000\n O O12 1.0000 0.1193 0.0608 0.8666 1.0000\n O O13 1.0000 0.3761 0.4031 0.1625 1.0000\n O O14 1.0000 0.8761 0.5969 0.3375 1.0000\n O O15 1.0000 0.6239 0.5969 0.8375 1.0000\n O O16 1.0000 0.1239 0.4031 0.6625 1.0000\n O O17 1.0000 0.1755 0.6408 0.3497 1.0000\n O O18 1.0000 0.6755 0.3592 0.1503 1.0000\n O O19 1.0000 0.8245 0.3592 0.6503 1.0000\n O O20 1.0000 0.3245 0.6408 0.8497 1.0000\n O O21 1.0000 0.9848 0.7421 0.4581 1.0000\n O O22 1.0000 0.4848 0.2579 0.0419 1.0000\n O O23 1.0000 0.0152 0.2579 0.5419 1.0000\n O O24 1.0000 0.5152 0.7421 0.9581 1.0000\n O O25 1.0000 0.4971 0.8584 0.2199 1.0000\n O O26 1.0000 0.9971 0.1416 0.2801 1.0000\n O O27 1.0000 0.5029 0.1416 0.7801 1.0000\n O O28 1.0000 0.0029 0.8584 0.7199 1.0000\n Fl Fl1 1.0000 0.7513 0.7978 0.3441 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 11 and 32 that are 4.0400 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2Si(H5O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si(H5O4)2\n_chemical_formula_sum 'Na4 Si2 H20 O16'\n_cell_volume 405.1452\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1869 0.4582 0.8494 1\n Na Na1 1 0.8131 0.5418 0.1506 1\n Na Na2 1 0.6315 0.3166 0.6623 1\n Na Na3 1 0.3685 0.6834 0.3377 1\n Si Si4 1 0.9700 0.0338 0.7664 1\n Si Si5 1 0.0300 0.9662 0.2336 1\n H H6 1 0.7820 0.9214 0.9369 1\n H H7 1 0.2180 0.0786 0.0631 1\n H H8 1 0.9255 0.1375 0.5436 1\n H H9 1 0.0745 0.8625 0.4564 1\n H H10 1 0.2077 0.3137 0.5117 1\n H H11 1 0.7923 0.6863 0.4883 1\n H H12 1 0.3442 0.5314 0.6079 1\n H H13 1 0.6558 0.4686 0.3921 1\n H H14 1 0.2483 0.8052 0.6525 1\n H H15 1 0.7517 0.1948 0.3475 1\n H H16 1 0.5046 0.8415 0.7116 1\n H H17 1 0.4954 0.1585 0.2884 1\n H H18 1 0.4254 0.2280 0.9200 1\n H H19 1 0.5746 0.7721 0.0800 1\n H H20 1 0.6368 0.1669 0.9102 1\n H H21 1 0.3632 0.8331 0.0898 1\n H H22 1 0.8873 0.6829 0.9074 1\n H H23 1 0.1127 0.3171 0.0926 1\n H H24 1 0.9580 0.6807 0.7402 1\n H H25 1 0.0420 0.3193 0.2598 1\n O O26 1 0.1725 0.1774 0.9253 1\n O O27 1 0.8275 0.8226 0.0747 1\n O O28 1 0.0118 0.8493 0.6428 1\n O O29 1 0.9882 0.1507 0.3572 1\n O O30 1 0.7574 0.9764 0.8464 1\n O O31 1 0.2426 0.0236 0.1536 1\n O O32 1 0.8892 0.1541 0.6558 1\n O O33 1 0.1108 0.8459 0.3442 1\n O O34 1 0.3259 0.4048 0.6126 1\n O O35 1 0.6741 0.5952 0.3874 1\n O O36 1 0.3696 0.7566 0.6263 1\n O O37 1 0.6304 0.2434 0.3737 1\n O O38 1 0.5812 0.2732 0.9202 1\n O O39 1 0.4188 0.7268 0.0798 1\n O O40 1 0.9208 0.5989 0.8055 1\n O O41 1 0.0792 0.4011 0.1945 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Si2H20O16Hf\n_chemical_formula_sum \"Na4 Si2 H20 O16 Hf1\"\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1869 0.4582 0.8494 1.0000\n Na Na2 1.0000 0.8131 0.5418 0.1506 1.0000\n Na Na3 1.0000 0.6315 0.3166 0.6623 1.0000\n Na Na4 1.0000 0.3685 0.6834 0.3377 1.0000\n Si Si1 1.0000 0.9700 0.0338 0.7664 1.0000\n Si Si2 1.0000 0.0300 0.9662 0.2336 1.0000\n H H1 1.0000 0.7820 0.9214 0.9369 1.0000\n H H2 1.0000 0.2180 0.0786 0.0631 1.0000\n H H3 1.0000 0.9255 0.1375 0.5436 1.0000\n H H4 1.0000 0.0745 0.8625 0.4564 1.0000\n H H5 1.0000 0.2077 0.3137 0.5117 1.0000\n H H6 1.0000 0.7923 0.6863 0.4883 1.0000\n H H7 1.0000 0.3442 0.5314 0.6079 1.0000\n H H8 1.0000 0.6558 0.4686 0.3921 1.0000\n H H9 1.0000 0.2483 0.8052 0.6525 1.0000\n H H10 1.0000 0.7517 0.1948 0.3475 1.0000\n H H11 1.0000 0.5046 0.8415 0.7116 1.0000\n H H12 1.0000 0.4954 0.1585 0.2884 1.0000\n H H13 1.0000 0.4254 0.2279 0.9200 1.0000\n H H14 1.0000 0.5746 0.7720 0.0800 1.0000\n H H15 1.0000 0.6368 0.1669 0.9102 1.0000\n H H16 1.0000 0.3632 0.8331 0.0898 1.0000\n H H17 1.0000 0.8873 0.6829 0.9074 1.0000\n H H18 1.0000 0.1127 0.3171 0.0926 1.0000\n H H19 1.0000 0.9580 0.6807 0.7402 1.0000\n H H20 1.0000 0.0420 0.3193 0.2598 1.0000\n O O1 1.0000 0.1725 0.1774 0.9253 1.0000\n O O2 1.0000 0.8275 0.8226 0.0747 1.0000\n O O3 1.0000 0.0118 0.8493 0.6428 1.0000\n O O4 1.0000 0.9882 0.1507 0.3572 1.0000\n O O5 1.0000 0.7574 0.9764 0.8464 1.0000\n O O6 1.0000 0.2426 0.0236 0.1536 1.0000\n O O7 1.0000 0.8892 0.1541 0.6558 1.0000\n O O8 1.0000 0.1108 0.8459 0.3442 1.0000\n O O9 1.0000 0.3259 0.4048 0.6126 1.0000\n O O10 1.0000 0.6741 0.5952 0.3874 1.0000\n O O11 1.0000 0.3696 0.7566 0.6263 1.0000\n O O12 1.0000 0.6304 0.2434 0.3737 1.0000\n O O13 1.0000 0.5812 0.2732 0.9202 1.0000\n O O14 1.0000 0.4188 0.7268 0.0798 1.0000\n O O15 1.0000 0.9208 0.5989 0.8055 1.0000\n O O16 1.0000 0.0792 0.4011 0.1945 1.0000\n Hf Hf1 1.0000 0.8699 0.2599 0.6225 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 8 and 3 that are 1.9400 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_V4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4O7\n_chemical_formula_sum 'V8 O14'\n_cell_volume 266.6216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.6016 0.3029 0.0828 1\n V V1 1 0.3984 0.6971 0.9172 1\n V V2 1 0.4068 0.2124 0.7800 1\n V V3 1 0.5932 0.7876 0.2200 1\n V V4 1 0.7596 0.0363 0.5447 1\n V V5 1 0.2404 0.9637 0.4553 1\n V V6 1 0.1428 0.5176 0.3117 1\n V V7 1 0.8572 0.4824 0.6883 1\n O O8 1 0.9536 0.7919 0.6292 1\n O O9 1 0.0464 0.2081 0.3708 1\n O O10 1 0.7078 0.2522 0.6429 1\n O O11 1 0.2922 0.7478 0.3571 1\n O O12 1 0.1090 0.6838 0.0433 1\n O O13 1 0.8910 0.3162 0.9567 1\n O O14 1 0.4956 0.4917 0.1998 1\n O O15 1 0.5044 0.5083 0.8002 1\n O O16 1 0.1828 0.3573 0.6241 1\n O O17 1 0.8172 0.6427 0.3759 1\n O O18 1 0.5990 0.0321 0.3347 1\n O O19 1 0.4010 0.9679 0.6653 1\n O O20 1 0.6150 0.8736 0.9540 1\n O O21 1 0.3850 0.1264 0.0460 1\n", + "output": "data_image0\n_chemical_formula_structural V8O14Ta\n_chemical_formula_sum \"V8 O14 Ta1\"\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.6016 0.3029 0.0828 1.0000\n V V2 1.0000 0.3984 0.6971 0.9172 1.0000\n V V3 1.0000 0.4068 0.2124 0.7800 1.0000\n V V4 1.0000 0.5932 0.7876 0.2200 1.0000\n V V5 1.0000 0.7596 0.0363 0.5447 1.0000\n V V6 1.0000 0.2404 0.9637 0.4553 1.0000\n V V7 1.0000 0.1428 0.5176 0.3117 1.0000\n V V8 1.0000 0.8572 0.4824 0.6883 1.0000\n O O1 1.0000 0.9536 0.7919 0.6292 1.0000\n O O2 1.0000 0.0464 0.2081 0.3708 1.0000\n O O3 1.0000 0.7078 0.2522 0.6429 1.0000\n O O4 1.0000 0.2922 0.7478 0.3571 1.0000\n O O5 1.0000 0.1090 0.6838 0.0433 1.0000\n O O6 1.0000 0.8910 0.3162 0.9567 1.0000\n O O7 1.0000 0.4956 0.4917 0.1998 1.0000\n O O8 1.0000 0.5044 0.5083 0.8002 1.0000\n O O9 1.0000 0.1828 0.3573 0.6241 1.0000\n O O10 1.0000 0.8172 0.6427 0.3759 1.0000\n O O11 1.0000 0.5990 0.0321 0.3347 1.0000\n O O12 1.0000 0.4010 0.9679 0.6653 1.0000\n O O13 1.0000 0.6150 0.8736 0.9540 1.0000\n O O14 1.0000 0.3850 0.1264 0.0460 1.0000\n Ta Ta1 1.0000 0.7755 0.7898 0.4270 1.0000\n" + }, + { + "action_prompt": "Insert Ra between atoms at indices 7 and 0 that are 0.9700 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 135.9509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2391 0.5771 0.3619 1\n V V1 1 0.2438 0.9187 0.8599 1\n V V2 1 0.7519 0.4182 0.6364 1\n V V3 1 0.7626 0.0714 0.1332 1\n O O4 1 0.7411 0.7047 0.4771 1\n O O5 1 0.2661 0.2053 0.0218 1\n O O6 1 0.7565 0.7950 0.9777 1\n O O7 1 0.2568 0.2891 0.5263 1\n O O8 1 0.7351 0.1178 0.7664 1\n O O9 1 0.7740 0.3928 0.2619 1\n O O10 1 0.2347 0.8949 0.2393 1\n O O11 1 0.2383 0.6151 0.7382 1\n", + "output": "data_image0\n_chemical_formula_structural V4O8Ra\n_chemical_formula_sum \"V4 O8 Ra1\"\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2391 0.5771 0.3619 1.0000\n V V2 1.0000 0.2438 0.9187 0.8599 1.0000\n V V3 1.0000 0.7519 0.4182 0.6364 1.0000\n V V4 1.0000 0.7626 0.0714 0.1332 1.0000\n O O1 1.0000 0.7411 0.7047 0.4771 1.0000\n O O2 1.0000 0.2661 0.2053 0.0218 1.0000\n O O3 1.0000 0.7565 0.7950 0.9777 1.0000\n O O4 1.0000 0.2568 0.2891 0.5263 1.0000\n O O5 1.0000 0.7351 0.1178 0.7664 1.0000\n O O6 1.0000 0.7740 0.3928 0.2619 1.0000\n O O7 1.0000 0.2347 0.8949 0.2393 1.0000\n O O8 1.0000 0.2383 0.6151 0.7382 1.0000\n Ra Ra1 1.0000 0.2486 0.4229 0.4499 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 48 and 38 that are 5.4500 Å from 48 in the cif file.", + "input": "# generated using pymatgen\ndata_Na4Al3Ge3NO14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Al3Ge3NO14\n_chemical_formula_sum 'Na8 Al6 Ge6 N2 O28'\n_cell_volume 777.5864\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1804 0.3199 0.1808 1\n Na Na1 1 0.1809 0.6805 0.8188 1\n Na Na2 1 0.3199 0.1804 0.6808 1\n Na Na3 1 0.3211 0.8190 0.3199 1\n Na Na4 1 0.6805 0.1809 0.3188 1\n Na Na5 1 0.6792 0.8187 0.6805 1\n Na Na6 1 0.8190 0.3211 0.8199 1\n Na Na7 1 0.8187 0.6792 0.1805 1\n Al Al8 1 0.9997 0.0002 0.2500 1\n Al Al9 1 0.2500 0.5001 0.5001 1\n Al Al10 1 0.5001 0.7501 0.9999 1\n Al Al11 1 0.5001 0.2500 0.0001 1\n Al Al12 1 0.7501 0.5001 0.4999 1\n Al Al13 1 0.0002 0.9997 0.7500 1\n Ge Ge14 1 0.9999 0.2503 0.4996 1\n Ge Ge15 1 0.2503 0.9999 0.9996 1\n Ge Ge16 1 0.5001 0.5003 0.7500 1\n Ge Ge17 1 0.5003 0.5001 0.2500 1\n Ge Ge18 1 0.7496 0.9999 0.0004 1\n Ge Ge19 1 0.9999 0.7496 0.5004 1\n N N20 1 0.0320 0.4994 0.0001 1\n N N21 1 0.4994 0.0320 0.5001 1\n O O22 1 0.0694 0.1456 0.6451 1\n O O23 1 0.0699 0.8546 0.3549 1\n O O24 1 0.1456 0.0694 0.1451 1\n O O25 1 0.1447 0.9304 0.8556 1\n O O26 1 0.1457 0.3544 0.4311 1\n O O27 1 0.1452 0.6454 0.5689 1\n O O28 1 0.3550 0.4304 0.6455 1\n O O29 1 0.3548 0.5694 0.3543 1\n O O30 1 0.3544 0.1457 0.9311 1\n O O31 1 0.3544 0.8547 0.0695 1\n O O32 1 0.4304 0.3550 0.1455 1\n O O33 1 0.4304 0.6445 0.8552 1\n O O34 1 0.4422 0.9581 0.6021 1\n O O35 1 0.5584 0.9585 0.3978 1\n O O36 1 0.5694 0.3548 0.8543 1\n O O37 1 0.5694 0.6447 0.1450 1\n O O38 1 0.6454 0.1452 0.0689 1\n O O39 1 0.6454 0.8552 0.9305 1\n O O40 1 0.6445 0.4304 0.3552 1\n O O41 1 0.6447 0.5694 0.6450 1\n O O42 1 0.8547 0.3544 0.5695 1\n O O43 1 0.8552 0.6454 0.4305 1\n O O44 1 0.8555 0.9300 0.1444 1\n O O45 1 0.8546 0.0699 0.8549 1\n O O46 1 0.9304 0.1447 0.3556 1\n O O47 1 0.9300 0.8555 0.6444 1\n O O48 1 0.9585 0.5584 0.8978 1\n O O49 1 0.9581 0.4422 0.1021 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Al6Ge6N2O28Ne\n_chemical_formula_sum \"Na8 Al6 Ge6 N2 O28 Ne1\"\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1804 0.3199 0.1808 1.0000\n Na Na2 1.0000 0.1809 0.6805 0.8188 1.0000\n Na Na3 1.0000 0.3199 0.1804 0.6808 1.0000\n Na Na4 1.0000 0.3211 0.8190 0.3199 1.0000\n Na Na5 1.0000 0.6805 0.1809 0.3188 1.0000\n Na Na6 1.0000 0.6792 0.8187 0.6805 1.0000\n Na Na7 1.0000 0.8190 0.3211 0.8199 1.0000\n Na Na8 1.0000 0.8187 0.6792 0.1805 1.0000\n Al Al1 1.0000 0.9997 0.0002 0.2500 1.0000\n Al Al2 1.0000 0.2500 0.5001 0.5001 1.0000\n Al Al3 1.0000 0.5001 0.7501 0.9999 1.0000\n Al Al4 1.0000 0.5001 0.2500 0.0001 1.0000\n Al Al5 1.0000 0.7501 0.5001 0.4999 1.0000\n Al Al6 1.0000 0.0002 0.9997 0.7500 1.0000\n Ge Ge1 1.0000 0.9999 0.2503 0.4996 1.0000\n Ge Ge2 1.0000 0.2503 0.9999 0.9996 1.0000\n Ge Ge3 1.0000 0.5001 0.5003 0.7500 1.0000\n Ge Ge4 1.0000 0.5003 0.5001 0.2500 1.0000\n Ge Ge5 1.0000 0.7496 0.9999 0.0004 1.0000\n Ge Ge6 1.0000 0.9999 0.7496 0.5004 1.0000\n N N1 1.0000 0.0320 0.4994 0.0001 1.0000\n N N2 1.0000 0.4994 0.0320 0.5001 1.0000\n O O1 1.0000 0.0694 0.1456 0.6451 1.0000\n O O2 1.0000 0.0699 0.8546 0.3549 1.0000\n O O3 1.0000 0.1456 0.0694 0.1451 1.0000\n O O4 1.0000 0.1447 0.9304 0.8556 1.0000\n O O5 1.0000 0.1457 0.3544 0.4311 1.0000\n O O6 1.0000 0.1452 0.6454 0.5689 1.0000\n O O7 1.0000 0.3550 0.4304 0.6455 1.0000\n O O8 1.0000 0.3548 0.5694 0.3543 1.0000\n O O9 1.0000 0.3544 0.1457 0.9311 1.0000\n O O10 1.0000 0.3544 0.8547 0.0695 1.0000\n O O11 1.0000 0.4304 0.3550 0.1455 1.0000\n O O12 1.0000 0.4304 0.6445 0.8552 1.0000\n O O13 1.0000 0.4422 0.9581 0.6021 1.0000\n O O14 1.0000 0.5584 0.9585 0.3978 1.0000\n O O15 1.0000 0.5694 0.3548 0.8543 1.0000\n O O16 1.0000 0.5694 0.6447 0.1450 1.0000\n O O17 1.0000 0.6454 0.1452 0.0689 1.0000\n O O18 1.0000 0.6454 0.8552 0.9305 1.0000\n O O19 1.0000 0.6445 0.4304 0.3552 1.0000\n O O20 1.0000 0.6447 0.5694 0.6450 1.0000\n O O21 1.0000 0.8547 0.3544 0.5695 1.0000\n O O22 1.0000 0.8552 0.6454 0.4305 1.0000\n O O23 1.0000 0.8555 0.9300 0.1444 1.0000\n O O24 1.0000 0.8546 0.0699 0.8549 1.0000\n O O25 1.0000 0.9304 0.1447 0.3556 1.0000\n O O26 1.0000 0.9300 0.8555 0.6444 1.0000\n O O27 1.0000 0.9585 0.5584 0.8978 1.0000\n O O28 1.0000 0.9581 0.4422 0.1021 1.0000\n Ne Ne1 1.0000 0.7686 0.3077 0.3949 1.0000\n" + }, + { + "action_prompt": "Insert Xe between atoms at indices 89 and 42 that are 2.0600 Å from 89 in the cif file.", + "input": "# generated using pymatgen\ndata_RbH3(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbH3(SeO3)2\n_chemical_formula_sum 'Rb8 H24 Se16 O48'\n_cell_volume 1535.7970\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0239 0.3751 0.1414 1\n Rb Rb1 1 0.9761 0.8751 0.3586 1\n Rb Rb2 1 0.5239 0.1249 0.8586 1\n Rb Rb3 1 0.4761 0.6249 0.6414 1\n Rb Rb4 1 0.5227 0.6260 0.8584 1\n Rb Rb5 1 0.4773 0.1260 0.6416 1\n Rb Rb6 1 0.0227 0.8740 0.1416 1\n Rb Rb7 1 0.9773 0.3740 0.3584 1\n H H8 1 0.0645 0.2535 0.7989 1\n H H9 1 0.9355 0.7535 0.7011 1\n H H10 1 0.5645 0.2465 0.2011 1\n H H11 1 0.4355 0.7465 0.2989 1\n H H12 1 0.5634 0.7420 0.2063 1\n H H13 1 0.4366 0.2420 0.2937 1\n H H14 1 0.0634 0.7580 0.7937 1\n H H15 1 0.9366 0.2580 0.7063 1\n H H16 1 0.7182 0.4903 0.0142 1\n H H17 1 0.2818 0.9903 0.4858 1\n H H18 1 0.2182 0.0097 0.9858 1\n H H19 1 0.7818 0.5097 0.5142 1\n H H20 1 0.2184 0.5094 0.9858 1\n H H21 1 0.7816 0.0094 0.5142 1\n H H22 1 0.7184 0.9906 0.0142 1\n H H23 1 0.2816 0.4906 0.4858 1\n H H24 1 0.3521 0.3871 0.8726 1\n H H25 1 0.6479 0.8871 0.6274 1\n H H26 1 0.8521 0.1129 0.1274 1\n H H27 1 0.1479 0.6129 0.3726 1\n H H28 1 0.8545 0.6122 0.1274 1\n H H29 1 0.1455 0.1122 0.3726 1\n H H30 1 0.3545 0.8878 0.8726 1\n H H31 1 0.6455 0.3878 0.6274 1\n Se Se32 1 0.9726 0.3986 0.8655 1\n Se Se33 1 0.0274 0.8986 0.6345 1\n Se Se34 1 0.4726 0.1014 0.1345 1\n Se Se35 1 0.5274 0.6014 0.3655 1\n Se Se36 1 0.4757 0.6025 0.1349 1\n Se Se37 1 0.5243 0.1025 0.3651 1\n Se Se38 1 0.9757 0.8975 0.8651 1\n Se Se39 1 0.0243 0.3975 0.6349 1\n Se Se40 1 0.4878 0.3334 0.0057 1\n Se Se41 1 0.5122 0.8334 0.4943 1\n Se Se42 1 0.9878 0.1666 0.9943 1\n Se Se43 1 0.0122 0.6666 0.5057 1\n Se Se44 1 0.9889 0.6666 0.9940 1\n Se Se45 1 0.0111 0.1666 0.5060 1\n Se Se46 1 0.4889 0.8334 0.0060 1\n Se Se47 1 0.5111 0.3334 0.4940 1\n O O48 1 0.9357 0.2599 0.8278 1\n O O49 1 0.0643 0.7599 0.6722 1\n O O50 1 0.4357 0.2401 0.1722 1\n O O51 1 0.5643 0.7401 0.3278 1\n O O52 1 0.4447 0.7404 0.1735 1\n O O53 1 0.5553 0.2404 0.3265 1\n O O54 1 0.9447 0.7596 0.8265 1\n O O55 1 0.0553 0.2596 0.6735 1\n O O56 1 0.2535 0.4032 0.0193 1\n O O57 1 0.7465 0.9032 0.4807 1\n O O58 1 0.7535 0.0968 0.9807 1\n O O59 1 0.2465 0.5968 0.5193 1\n O O60 1 0.7547 0.5965 0.9806 1\n O O61 1 0.2453 0.0965 0.5194 1\n O O62 1 0.2547 0.9035 0.0194 1\n O O63 1 0.7453 0.4035 0.4806 1\n O O64 1 0.2477 0.4105 0.8352 1\n O O65 1 0.7523 0.9105 0.6648 1\n O O66 1 0.7477 0.0895 0.1648 1\n O O67 1 0.2523 0.5895 0.3352 1\n O O68 1 0.7509 0.5870 0.1645 1\n O O69 1 0.2491 0.0870 0.3355 1\n O O70 1 0.2509 0.9130 0.8355 1\n O O71 1 0.7491 0.4130 0.6645 1\n O O72 1 0.5345 0.3465 0.9223 1\n O O73 1 0.4655 0.8465 0.5777 1\n O O74 1 0.0345 0.1535 0.0777 1\n O O75 1 0.9655 0.6535 0.4223 1\n O O76 1 0.0358 0.6543 0.0775 1\n O O77 1 0.9642 0.1543 0.4225 1\n O O78 1 0.5358 0.8457 0.9225 1\n O O79 1 0.4642 0.3457 0.5775 1\n O O80 1 0.8401 0.4783 0.8150 1\n O O81 1 0.1599 0.9783 0.6850 1\n O O82 1 0.3401 0.0217 0.1850 1\n O O83 1 0.6599 0.5217 0.3150 1\n O O84 1 0.3421 0.5220 0.1848 1\n O O85 1 0.6579 0.0220 0.3152 1\n O O86 1 0.8421 0.9780 0.8152 1\n O O87 1 0.1579 0.4780 0.6848 1\n O O88 1 0.6936 0.4189 0.0414 1\n O O89 1 0.3064 0.9190 0.4586 1\n O O90 1 0.1936 0.0810 0.9586 1\n O O91 1 0.8064 0.5810 0.5414 1\n O O92 1 0.1946 0.5807 0.9586 1\n O O93 1 0.8054 0.0807 0.5414 1\n O O94 1 0.6946 0.9193 0.0414 1\n O O95 1 0.3054 0.4193 0.4586 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8H24Se16O48Xe\n_chemical_formula_sum \"Rb8 H24 Se16 O48 Xe1\"\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0239 0.3751 0.1414 1.0000\n Rb Rb2 1.0000 0.9761 0.8751 0.3586 1.0000\n Rb Rb3 1.0000 0.5239 0.1249 0.8586 1.0000\n Rb Rb4 1.0000 0.4761 0.6249 0.6414 1.0000\n Rb Rb5 1.0000 0.5227 0.6260 0.8584 1.0000\n Rb Rb6 1.0000 0.4773 0.1260 0.6416 1.0000\n Rb Rb7 1.0000 0.0227 0.8740 0.1416 1.0000\n Rb Rb8 1.0000 0.9773 0.3740 0.3584 1.0000\n H H1 1.0000 0.0645 0.2535 0.7989 1.0000\n H H2 1.0000 0.9355 0.7535 0.7011 1.0000\n H H3 1.0000 0.5645 0.2465 0.2011 1.0000\n H H4 1.0000 0.4355 0.7465 0.2989 1.0000\n H H5 1.0000 0.5634 0.7420 0.2063 1.0000\n H H6 1.0000 0.4366 0.2420 0.2937 1.0000\n H H7 1.0000 0.0634 0.7580 0.7937 1.0000\n H H8 1.0000 0.9366 0.2580 0.7063 1.0000\n H H9 1.0000 0.7182 0.4903 0.0142 1.0000\n H H10 1.0000 0.2818 0.9903 0.4858 1.0000\n H H11 1.0000 0.2182 0.0097 0.9858 1.0000\n H H12 1.0000 0.7818 0.5097 0.5142 1.0000\n H H13 1.0000 0.2184 0.5094 0.9858 1.0000\n H H14 1.0000 0.7816 0.0094 0.5142 1.0000\n H H15 1.0000 0.7184 0.9906 0.0142 1.0000\n H H16 1.0000 0.2816 0.4906 0.4858 1.0000\n H H17 1.0000 0.3521 0.3871 0.8726 1.0000\n H H18 1.0000 0.6479 0.8871 0.6274 1.0000\n H H19 1.0000 0.8521 0.1129 0.1274 1.0000\n H H20 1.0000 0.1479 0.6129 0.3726 1.0000\n H H21 1.0000 0.8545 0.6122 0.1274 1.0000\n H H22 1.0000 0.1455 0.1122 0.3726 1.0000\n H H23 1.0000 0.3545 0.8878 0.8726 1.0000\n H H24 1.0000 0.6455 0.3878 0.6274 1.0000\n Se Se1 1.0000 0.9726 0.3986 0.8655 1.0000\n Se Se2 1.0000 0.0274 0.8986 0.6345 1.0000\n Se Se3 1.0000 0.4726 0.1014 0.1345 1.0000\n Se Se4 1.0000 0.5274 0.6014 0.3655 1.0000\n Se Se5 1.0000 0.4757 0.6025 0.1349 1.0000\n Se Se6 1.0000 0.5243 0.1025 0.3651 1.0000\n Se Se7 1.0000 0.9757 0.8975 0.8651 1.0000\n Se Se8 1.0000 0.0243 0.3975 0.6349 1.0000\n Se Se9 1.0000 0.4878 0.3334 0.0057 1.0000\n Se Se10 1.0000 0.5122 0.8334 0.4943 1.0000\n Se Se11 1.0000 0.9878 0.1666 0.9943 1.0000\n Se Se12 1.0000 0.0122 0.6666 0.5057 1.0000\n Se Se13 1.0000 0.9889 0.6666 0.9940 1.0000\n Se Se14 1.0000 0.0111 0.1666 0.5060 1.0000\n Se Se15 1.0000 0.4889 0.8334 0.0060 1.0000\n Se Se16 1.0000 0.5111 0.3334 0.4940 1.0000\n O O1 1.0000 0.9357 0.2599 0.8278 1.0000\n O O2 1.0000 0.0643 0.7599 0.6722 1.0000\n O O3 1.0000 0.4357 0.2401 0.1722 1.0000\n O O4 1.0000 0.5643 0.7401 0.3278 1.0000\n O O5 1.0000 0.4447 0.7404 0.1735 1.0000\n O O6 1.0000 0.5553 0.2404 0.3265 1.0000\n O O7 1.0000 0.9447 0.7596 0.8265 1.0000\n O O8 1.0000 0.0553 0.2596 0.6735 1.0000\n O O9 1.0000 0.2535 0.4032 0.0193 1.0000\n O O10 1.0000 0.7465 0.9032 0.4807 1.0000\n O O11 1.0000 0.7535 0.0968 0.9807 1.0000\n O O12 1.0000 0.2465 0.5968 0.5193 1.0000\n O O13 1.0000 0.7547 0.5965 0.9806 1.0000\n O O14 1.0000 0.2453 0.0965 0.5194 1.0000\n O O15 1.0000 0.2547 0.9035 0.0194 1.0000\n O O16 1.0000 0.7453 0.4035 0.4806 1.0000\n O O17 1.0000 0.2477 0.4105 0.8352 1.0000\n O O18 1.0000 0.7523 0.9105 0.6648 1.0000\n O O19 1.0000 0.7477 0.0895 0.1648 1.0000\n O O20 1.0000 0.2523 0.5895 0.3352 1.0000\n O O21 1.0000 0.7509 0.5870 0.1645 1.0000\n O O22 1.0000 0.2491 0.0870 0.3355 1.0000\n O O23 1.0000 0.2509 0.9130 0.8355 1.0000\n O O24 1.0000 0.7491 0.4130 0.6645 1.0000\n O O25 1.0000 0.5345 0.3465 0.9223 1.0000\n O O26 1.0000 0.4655 0.8465 0.5777 1.0000\n O O27 1.0000 0.0345 0.1535 0.0777 1.0000\n O O28 1.0000 0.9655 0.6535 0.4223 1.0000\n O O29 1.0000 0.0358 0.6543 0.0775 1.0000\n O O30 1.0000 0.9642 0.1543 0.4225 1.0000\n O O31 1.0000 0.5358 0.8457 0.9225 1.0000\n O O32 1.0000 0.4642 0.3457 0.5775 1.0000\n O O33 1.0000 0.8401 0.4783 0.8150 1.0000\n O O34 1.0000 0.1599 0.9783 0.6850 1.0000\n O O35 1.0000 0.3401 0.0217 0.1850 1.0000\n O O36 1.0000 0.6599 0.5217 0.3150 1.0000\n O O37 1.0000 0.3421 0.5220 0.1848 1.0000\n O O38 1.0000 0.6579 0.0220 0.3152 1.0000\n O O39 1.0000 0.8421 0.9780 0.8152 1.0000\n O O40 1.0000 0.1579 0.4780 0.6848 1.0000\n O O41 1.0000 0.6936 0.4189 0.0414 1.0000\n O O42 1.0000 0.3064 0.9189 0.4586 1.0000\n O O43 1.0000 0.1936 0.0810 0.9586 1.0000\n O O44 1.0000 0.8064 0.5810 0.5414 1.0000\n O O45 1.0000 0.1946 0.5807 0.9586 1.0000\n O O46 1.0000 0.8054 0.0807 0.5414 1.0000\n O O47 1.0000 0.6946 0.9193 0.0414 1.0000\n O O48 1.0000 0.3054 0.4193 0.4586 1.0000\n Xe Xe1 1.0000 0.4009 0.8146 0.5329 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 8 and 35 that are 7.8100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_CeP2(HO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeP2(HO4)2\n_chemical_formula_sum 'Ce4 P8 H8 O32'\n_cell_volume 751.6408\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3658 0.5718 0.2741 1\n Ce Ce1 1 0.8658 0.9282 0.7259 1\n Ce Ce2 1 0.6342 0.0718 0.2259 1\n Ce Ce3 1 0.1342 0.4282 0.7741 1\n P P4 1 0.3887 0.7814 0.0718 1\n P P5 1 0.8887 0.7186 0.9282 1\n P P6 1 0.6113 0.2814 0.4282 1\n P P7 1 0.1113 0.2186 0.5718 1\n P P8 1 0.8314 0.5928 0.2331 1\n P P9 1 0.3314 0.9072 0.7669 1\n P P10 1 0.1686 0.0928 0.2669 1\n P P11 1 0.6686 0.4072 0.7331 1\n H H12 1 0.2099 0.8851 0.0727 1\n H H13 1 0.7098 0.6149 0.9273 1\n H H14 1 0.7902 0.3851 0.4273 1\n H H15 1 0.2902 0.1149 0.5727 1\n H H16 1 0.8827 0.6366 0.1487 1\n H H17 1 0.3827 0.8634 0.8513 1\n H H18 1 0.1173 0.1366 0.3513 1\n H H19 1 0.6173 0.3634 0.6487 1\n O O20 1 0.3574 0.6174 0.1388 1\n O O21 1 0.8574 0.8826 0.8612 1\n O O22 1 0.6426 0.1174 0.3612 1\n O O23 1 0.1426 0.3826 0.6388 1\n O O24 1 0.5486 0.9180 0.1134 1\n O O25 1 0.0486 0.5820 0.8866 1\n O O26 1 0.4514 0.4180 0.3866 1\n O O27 1 0.9514 0.0820 0.6134 1\n O O28 1 0.4409 0.7124 0.9855 1\n O O29 1 0.9409 0.7876 0.0145 1\n O O30 1 0.5591 0.2124 0.5145 1\n O O31 1 0.0591 0.2876 0.4855 1\n O O32 1 0.0240 0.5760 0.2843 1\n O O33 1 0.5240 0.9240 0.7157 1\n O O34 1 0.9760 0.0760 0.2157 1\n O O35 1 0.4760 0.4240 0.7843 1\n O O36 1 0.6896 0.7508 0.2681 1\n O O37 1 0.1896 0.7492 0.7319 1\n O O38 1 0.3104 0.2508 0.2319 1\n O O39 1 0.8104 0.2492 0.7681 1\n O O40 1 0.6969 0.4134 0.2341 1\n O O41 1 0.1969 0.0866 0.7659 1\n O O42 1 0.3031 0.9134 0.2659 1\n O O43 1 0.8031 0.5866 0.7341 1\n O O44 1 0.3635 0.7713 0.4560 1\n O O45 1 0.8635 0.7287 0.5440 1\n O O46 1 0.6365 0.2713 0.0440 1\n O O47 1 0.1365 0.2287 0.9560 1\n O O48 1 0.9040 0.7942 0.4736 1\n O O49 1 0.4040 0.7058 0.5264 1\n O O50 1 0.0960 0.2942 0.0264 1\n O O51 1 0.5960 0.2058 0.9736 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4P8H8O32Og\n_chemical_formula_sum \"Ce4 P8 H8 O32 Og1\"\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3658 0.5718 0.2741 1.0000\n Ce Ce2 1.0000 0.8658 0.9282 0.7259 1.0000\n Ce Ce3 1.0000 0.6342 0.0718 0.2259 1.0000\n Ce Ce4 1.0000 0.1342 0.4282 0.7741 1.0000\n P P1 1.0000 0.3887 0.7814 0.0718 1.0000\n P P2 1.0000 0.8887 0.7186 0.9282 1.0000\n P P3 1.0000 0.6113 0.2814 0.4282 1.0000\n P P4 1.0000 0.1113 0.2186 0.5718 1.0000\n P P5 1.0000 0.8314 0.5928 0.2331 1.0000\n P P6 1.0000 0.3314 0.9072 0.7669 1.0000\n P P7 1.0000 0.1686 0.0928 0.2669 1.0000\n P P8 1.0000 0.6686 0.4072 0.7331 1.0000\n H H1 1.0000 0.2099 0.8851 0.0727 1.0000\n H H2 1.0000 0.7099 0.6149 0.9273 1.0000\n H H3 1.0000 0.7902 0.3851 0.4273 1.0000\n H H4 1.0000 0.2902 0.1149 0.5727 1.0000\n H H5 1.0000 0.8827 0.6366 0.1487 1.0000\n H H6 1.0000 0.3827 0.8634 0.8513 1.0000\n H H7 1.0000 0.1173 0.1366 0.3513 1.0000\n H H8 1.0000 0.6173 0.3634 0.6487 1.0000\n O O1 1.0000 0.3574 0.6174 0.1388 1.0000\n O O2 1.0000 0.8574 0.8826 0.8612 1.0000\n O O3 1.0000 0.6426 0.1174 0.3612 1.0000\n O O4 1.0000 0.1426 0.3826 0.6388 1.0000\n O O5 1.0000 0.5486 0.9180 0.1134 1.0000\n O O6 1.0000 0.0486 0.5820 0.8866 1.0000\n O O7 1.0000 0.4514 0.4180 0.3866 1.0000\n O O8 1.0000 0.9514 0.0820 0.6134 1.0000\n O O9 1.0000 0.4409 0.7124 0.9855 1.0000\n O O10 1.0000 0.9409 0.7876 0.0145 1.0000\n O O11 1.0000 0.5591 0.2124 0.5145 1.0000\n O O12 1.0000 0.0591 0.2876 0.4855 1.0000\n O O13 1.0000 0.0240 0.5760 0.2843 1.0000\n O O14 1.0000 0.5240 0.9240 0.7157 1.0000\n O O15 1.0000 0.9760 0.0760 0.2157 1.0000\n O O16 1.0000 0.4760 0.4240 0.7843 1.0000\n O O17 1.0000 0.6896 0.7508 0.2681 1.0000\n O O18 1.0000 0.1896 0.7492 0.7319 1.0000\n O O19 1.0000 0.3104 0.2508 0.2319 1.0000\n O O20 1.0000 0.8104 0.2492 0.7681 1.0000\n O O21 1.0000 0.6969 0.4134 0.2341 1.0000\n O O22 1.0000 0.1969 0.0866 0.7659 1.0000\n O O23 1.0000 0.3031 0.9134 0.2659 1.0000\n O O24 1.0000 0.8031 0.5866 0.7341 1.0000\n O O25 1.0000 0.3635 0.7713 0.4560 1.0000\n O O26 1.0000 0.8635 0.7287 0.5440 1.0000\n O O27 1.0000 0.6365 0.2713 0.0440 1.0000\n O O28 1.0000 0.1365 0.2287 0.9560 1.0000\n O O29 1.0000 0.9040 0.7942 0.4736 1.0000\n O O30 1.0000 0.4040 0.7058 0.5264 1.0000\n O O31 1.0000 0.0960 0.2942 0.0264 1.0000\n O O32 1.0000 0.5960 0.2058 0.9736 1.0000\n Og Og1 1.0000 0.5261 0.4478 0.7067 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 59 and 32 that are 1.3100 Å from 59 in the cif file.", + "input": "# generated using pymatgen\ndata_Hg4HN3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg4HN3O10\n_chemical_formula_sum 'Hg16 H4 N12 O40'\n_cell_volume 1164.0498\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4652 0.5270 0.5961 1\n Hg Hg1 1 0.5270 0.4652 0.4039 1\n Hg Hg2 1 0.9652 0.0270 0.9039 1\n Hg Hg3 1 0.0270 0.9652 0.0961 1\n Hg Hg4 1 0.4629 0.5571 0.9256 1\n Hg Hg5 1 0.5571 0.4629 0.0744 1\n Hg Hg6 1 0.9629 0.0571 0.5744 1\n Hg Hg7 1 0.0571 0.9629 0.4256 1\n Hg Hg8 1 0.3091 0.7119 0.7078 1\n Hg Hg9 1 0.7119 0.3091 0.2922 1\n Hg Hg10 1 0.8091 0.2119 0.7922 1\n Hg Hg11 1 0.2119 0.8091 0.2078 1\n Hg Hg12 1 0.1100 0.7474 0.7515 1\n Hg Hg13 1 0.7474 0.1100 0.2485 1\n Hg Hg14 1 0.6100 0.2474 0.7485 1\n Hg Hg15 1 0.2474 0.6100 0.2515 1\n H H16 1 0.7623 0.9498 0.7475 1\n H H17 1 0.9498 0.7623 0.2525 1\n H H18 1 0.2623 0.4498 0.7525 1\n H H19 1 0.4498 0.2623 0.2475 1\n N N20 1 0.8130 0.6935 0.7206 1\n N N21 1 0.6935 0.8130 0.2794 1\n N N22 1 0.3130 0.1935 0.7794 1\n N N23 1 0.1935 0.3130 0.2206 1\n N N24 1 0.5837 0.9280 0.5390 1\n N N25 1 0.9280 0.5837 0.4610 1\n N N26 1 0.0837 0.4280 0.9610 1\n N N27 1 0.4280 0.0837 0.0390 1\n N N28 1 0.1159 0.4061 0.5043 1\n N N29 1 0.4061 0.1159 0.4957 1\n N N30 1 0.6159 0.9061 0.9957 1\n N N31 1 0.9061 0.6159 0.0043 1\n O O32 1 0.3664 0.5482 0.7491 1\n O O33 1 0.5482 0.3664 0.2509 1\n O O34 1 0.8664 0.0482 0.7509 1\n O O35 1 0.0482 0.8664 0.2491 1\n O O36 1 0.2158 0.2118 0.7655 1\n O O37 1 0.2118 0.2158 0.2345 1\n O O38 1 0.7158 0.7118 0.7345 1\n O O39 1 0.7118 0.7158 0.2655 1\n O O40 1 0.9516 0.8049 0.7561 1\n O O41 1 0.8049 0.9516 0.2439 1\n O O42 1 0.4516 0.3049 0.7439 1\n O O43 1 0.3049 0.4516 0.2561 1\n O O44 1 0.7829 0.5787 0.6749 1\n O O45 1 0.5787 0.7829 0.3251 1\n O O46 1 0.2829 0.0787 0.8251 1\n O O47 1 0.0787 0.2829 0.1749 1\n O O48 1 0.4750 0.9090 0.4928 1\n O O49 1 0.9090 0.4750 0.5072 1\n O O50 1 0.9750 0.4090 0.0072 1\n O O51 1 0.4090 0.9750 0.9928 1\n O O52 1 0.5611 0.8468 0.6295 1\n O O53 1 0.8468 0.5611 0.3705 1\n O O54 1 0.0611 0.3468 0.8705 1\n O O55 1 0.3468 0.0611 0.1295 1\n O O56 1 0.7192 0.0244 0.5028 1\n O O57 1 0.0244 0.7192 0.4972 1\n O O58 1 0.2192 0.5244 0.9972 1\n O O59 1 0.5244 0.2192 0.0028 1\n O O60 1 0.0463 0.3344 0.4143 1\n O O61 1 0.3344 0.0463 0.5857 1\n O O62 1 0.5463 0.8344 0.0857 1\n O O63 1 0.8344 0.5463 0.9143 1\n O O64 1 0.0828 0.3352 0.6007 1\n O O65 1 0.3352 0.0828 0.3993 1\n O O66 1 0.5828 0.8352 0.8993 1\n O O67 1 0.8352 0.5828 0.1007 1\n O O68 1 0.2229 0.5497 0.5023 1\n O O69 1 0.5497 0.2229 0.4977 1\n O O70 1 0.7229 0.0497 0.9977 1\n O O71 1 0.0497 0.7229 0.0023 1\n", + "output": "data_image0\n_chemical_formula_structural Hg16H4N12O41\n_chemical_formula_sum \"Hg16 H4 N12 O41\"\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4652 0.5270 0.5961 1.0000\n Hg Hg2 1.0000 0.5270 0.4652 0.4039 1.0000\n Hg Hg3 1.0000 0.9652 0.0270 0.9039 1.0000\n Hg Hg4 1.0000 0.0270 0.9652 0.0961 1.0000\n Hg Hg5 1.0000 0.4629 0.5571 0.9256 1.0000\n Hg Hg6 1.0000 0.5571 0.4629 0.0744 1.0000\n Hg Hg7 1.0000 0.9629 0.0571 0.5744 1.0000\n Hg Hg8 1.0000 0.0571 0.9629 0.4256 1.0000\n Hg Hg9 1.0000 0.3091 0.7119 0.7078 1.0000\n Hg Hg10 1.0000 0.7119 0.3091 0.2922 1.0000\n Hg Hg11 1.0000 0.8091 0.2119 0.7922 1.0000\n Hg Hg12 1.0000 0.2119 0.8091 0.2078 1.0000\n Hg Hg13 1.0000 0.1100 0.7474 0.7515 1.0000\n Hg Hg14 1.0000 0.7474 0.1100 0.2485 1.0000\n Hg Hg15 1.0000 0.6100 0.2474 0.7485 1.0000\n Hg Hg16 1.0000 0.2474 0.6100 0.2515 1.0000\n H H1 1.0000 0.7623 0.9498 0.7475 1.0000\n H H2 1.0000 0.9498 0.7623 0.2525 1.0000\n H H3 1.0000 0.2623 0.4498 0.7525 1.0000\n H H4 1.0000 0.4498 0.2623 0.2475 1.0000\n N N1 1.0000 0.8130 0.6935 0.7206 1.0000\n N N2 1.0000 0.6935 0.8130 0.2794 1.0000\n N N3 1.0000 0.3130 0.1935 0.7794 1.0000\n N N4 1.0000 0.1935 0.3130 0.2206 1.0000\n N N5 1.0000 0.5837 0.9280 0.5390 1.0000\n N N6 1.0000 0.9280 0.5837 0.4610 1.0000\n N N7 1.0000 0.0837 0.4280 0.9610 1.0000\n N N8 1.0000 0.4280 0.0837 0.0390 1.0000\n N N9 1.0000 0.1159 0.4061 0.5043 1.0000\n N N10 1.0000 0.4061 0.1159 0.4957 1.0000\n N N11 1.0000 0.6159 0.9061 0.9957 1.0000\n N N12 1.0000 0.9061 0.6159 0.0043 1.0000\n O O1 1.0000 0.3664 0.5482 0.7491 1.0000\n O O2 1.0000 0.5482 0.3664 0.2509 1.0000\n O O3 1.0000 0.8664 0.0482 0.7509 1.0000\n O O4 1.0000 0.0482 0.8664 0.2491 1.0000\n O O5 1.0000 0.2158 0.2118 0.7655 1.0000\n O O6 1.0000 0.2118 0.2158 0.2345 1.0000\n O O7 1.0000 0.7158 0.7118 0.7345 1.0000\n O O8 1.0000 0.7118 0.7158 0.2655 1.0000\n O O9 1.0000 0.9516 0.8049 0.7561 1.0000\n O O10 1.0000 0.8049 0.9516 0.2439 1.0000\n O O11 1.0000 0.4516 0.3049 0.7439 1.0000\n O O12 1.0000 0.3049 0.4516 0.2561 1.0000\n O O13 1.0000 0.7829 0.5787 0.6749 1.0000\n O O14 1.0000 0.5787 0.7829 0.3251 1.0000\n O O15 1.0000 0.2829 0.0787 0.8251 1.0000\n O O16 1.0000 0.0787 0.2829 0.1749 1.0000\n O O17 1.0000 0.4750 0.9090 0.4928 1.0000\n O O18 1.0000 0.9090 0.4750 0.5072 1.0000\n O O19 1.0000 0.9750 0.4090 0.0072 1.0000\n O O20 1.0000 0.4090 0.9750 0.9928 1.0000\n O O21 1.0000 0.5611 0.8468 0.6295 1.0000\n O O22 1.0000 0.8468 0.5611 0.3705 1.0000\n O O23 1.0000 0.0611 0.3468 0.8705 1.0000\n O O24 1.0000 0.3468 0.0611 0.1295 1.0000\n O O25 1.0000 0.7192 0.0244 0.5028 1.0000\n O O26 1.0000 0.0244 0.7192 0.4972 1.0000\n O O27 1.0000 0.2192 0.5244 0.9972 1.0000\n O O28 1.0000 0.5244 0.2192 0.0028 1.0000\n O O29 1.0000 0.0463 0.3344 0.4143 1.0000\n O O30 1.0000 0.3344 0.0463 0.5857 1.0000\n O O31 1.0000 0.5463 0.8344 0.0857 1.0000\n O O32 1.0000 0.8344 0.5463 0.9143 1.0000\n O O33 1.0000 0.0828 0.3352 0.6007 1.0000\n O O34 1.0000 0.3352 0.0828 0.3993 1.0000\n O O35 1.0000 0.5828 0.8352 0.8993 1.0000\n O O36 1.0000 0.8352 0.5828 0.1007 1.0000\n O O37 1.0000 0.2229 0.5497 0.5023 1.0000\n O O38 1.0000 0.5497 0.2229 0.4977 1.0000\n O O39 1.0000 0.7229 0.0497 0.9977 1.0000\n O O40 1.0000 0.0497 0.7229 0.0023 1.0000\n O O41 1.0000 0.5038 0.2621 0.1001 1.0000\n" + }, + { + "action_prompt": "Insert Am between atoms at indices 4 and 17 that are 6.7900 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_K2SnCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnCl4O\n_chemical_formula_sum 'K8 Sn4 Cl16 O4'\n_cell_volume 883.9087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8914 0.0277 0.6582 1\n K K1 1 0.6086 0.4723 0.1582 1\n K K2 1 0.1086 0.5277 0.3418 1\n K K3 1 0.3914 0.9723 0.8418 1\n K K4 1 0.1086 0.9723 0.3418 1\n K K5 1 0.3914 0.5277 0.8418 1\n K K6 1 0.8914 0.4723 0.6582 1\n K K7 1 0.6086 0.0277 0.1582 1\n Sn Sn8 1 0.4726 0.7500 0.4675 1\n Sn Sn9 1 0.0274 0.7500 0.9675 1\n Sn Sn10 1 0.5274 0.2500 0.5325 1\n Sn Sn11 1 0.9726 0.2500 0.0325 1\n Cl Cl12 1 0.5794 0.7500 0.6612 1\n Cl Cl13 1 0.9206 0.7500 0.1612 1\n Cl Cl14 1 0.4206 0.2500 0.3388 1\n Cl Cl15 1 0.0794 0.2500 0.8388 1\n Cl Cl16 1 0.6890 0.5618 0.4317 1\n Cl Cl17 1 0.8110 0.9382 0.9317 1\n Cl Cl18 1 0.3110 0.0618 0.5683 1\n Cl Cl19 1 0.1890 0.4382 0.0683 1\n Cl Cl20 1 0.3110 0.4382 0.5683 1\n Cl Cl21 1 0.1890 0.0618 0.0683 1\n Cl Cl22 1 0.6890 0.9382 0.4317 1\n Cl Cl23 1 0.8110 0.5618 0.9317 1\n Cl Cl24 1 0.5803 0.2500 0.7427 1\n Cl Cl25 1 0.9197 0.2500 0.2427 1\n Cl Cl26 1 0.4197 0.7500 0.2573 1\n Cl Cl27 1 0.0803 0.7500 0.7573 1\n O O28 1 0.7839 0.2500 0.5238 1\n O O29 1 0.7161 0.2500 0.0238 1\n O O30 1 0.2161 0.7500 0.4762 1\n O O31 1 0.2839 0.7500 0.9762 1\n", + "output": "data_image0\n_chemical_formula_structural K8Sn4Cl16O4Am\n_chemical_formula_sum \"K8 Sn4 Cl16 O4 Am1\"\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8914 0.0277 0.6582 1.0000\n K K2 1.0000 0.6086 0.4723 0.1582 1.0000\n K K3 1.0000 0.1086 0.5277 0.3418 1.0000\n K K4 1.0000 0.3914 0.9723 0.8418 1.0000\n K K5 1.0000 0.1086 0.9723 0.3418 1.0000\n K K6 1.0000 0.3914 0.5277 0.8418 1.0000\n K K7 1.0000 0.8914 0.4723 0.6582 1.0000\n K K8 1.0000 0.6086 0.0277 0.1582 1.0000\n Sn Sn1 1.0000 0.4726 0.7500 0.4675 1.0000\n Sn Sn2 1.0000 0.0274 0.7500 0.9675 1.0000\n Sn Sn3 1.0000 0.5274 0.2500 0.5325 1.0000\n Sn Sn4 1.0000 0.9726 0.2500 0.0325 1.0000\n Cl Cl1 1.0000 0.5794 0.7500 0.6612 1.0000\n Cl Cl2 1.0000 0.9206 0.7500 0.1612 1.0000\n Cl Cl3 1.0000 0.4206 0.2500 0.3388 1.0000\n Cl Cl4 1.0000 0.0794 0.2500 0.8388 1.0000\n Cl Cl5 1.0000 0.6890 0.5618 0.4317 1.0000\n Cl Cl6 1.0000 0.8110 0.9382 0.9317 1.0000\n Cl Cl7 1.0000 0.3110 0.0618 0.5683 1.0000\n Cl Cl8 1.0000 0.1890 0.4382 0.0683 1.0000\n Cl Cl9 1.0000 0.3110 0.4382 0.5683 1.0000\n Cl Cl10 1.0000 0.1890 0.0618 0.0683 1.0000\n Cl Cl11 1.0000 0.6890 0.9382 0.4317 1.0000\n Cl Cl12 1.0000 0.8110 0.5618 0.9317 1.0000\n Cl Cl13 1.0000 0.5803 0.2500 0.7427 1.0000\n Cl Cl14 1.0000 0.9197 0.2500 0.2427 1.0000\n Cl Cl15 1.0000 0.4197 0.7500 0.2573 1.0000\n Cl Cl16 1.0000 0.0803 0.7500 0.7573 1.0000\n O O1 1.0000 0.7839 0.2500 0.5238 1.0000\n O O2 1.0000 0.7161 0.2500 0.0238 1.0000\n O O3 1.0000 0.2161 0.7500 0.4762 1.0000\n O O4 1.0000 0.2839 0.7500 0.9762 1.0000\n Am Am1 1.0000 0.6371 0.9466 0.7857 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 1 and 5 that are 3.9800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni2\n_chemical_formula_sum 'Dy6 Ni4'\n_cell_volume 221.1171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1447 0.2894 0.3638 1\n Dy Dy1 1 0.8553 0.7106 0.6362 1\n Dy Dy2 1 0.5972 0.1943 0.6740 1\n Dy Dy3 1 0.4028 0.8057 0.3260 1\n Dy Dy4 1 0.8688 0.7376 0.0019 1\n Dy Dy5 1 0.1312 0.2624 0.9981 1\n Ni Ni6 1 0.2567 0.5134 0.7750 1\n Ni Ni7 1 0.7433 0.4866 0.2250 1\n Ni Ni8 1 0.4654 0.9308 0.8567 1\n Ni Ni9 1 0.5346 0.0692 0.1433 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Ni4Na\n_chemical_formula_sum \"Dy6 Ni4 Na1\"\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1447 0.2894 0.3638 1.0000\n Dy Dy2 1.0000 0.8553 0.7106 0.6362 1.0000\n Dy Dy3 1.0000 0.5972 0.1943 0.6740 1.0000\n Dy Dy4 1.0000 0.4028 0.8057 0.3260 1.0000\n Dy Dy5 1.0000 0.8688 0.7376 0.0019 1.0000\n Dy Dy6 1.0000 0.1312 0.2624 0.9981 1.0000\n Ni Ni1 1.0000 0.2567 0.5134 0.7750 1.0000\n Ni Ni2 1.0000 0.7433 0.4866 0.2250 1.0000\n Ni Ni3 1.0000 0.4654 0.9308 0.8567 1.0000\n Ni Ni4 1.0000 0.5346 0.0692 0.1433 1.0000\n Na Na1 1.0000 0.3220 0.3805 0.9028 1.0000\n" + }, + { + "action_prompt": "Insert Ta between atoms at indices 5 and 20 that are 1.3200 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_MnH5SO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnH5SO7\n_chemical_formula_sum 'Mn4 H20 S4 O28'\n_cell_volume 560.3571\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.0000 1\n H H4 1 0.2500 0.2554 0.4732 1\n H H5 1 0.2500 0.2554 0.9732 1\n H H6 1 0.7500 0.7446 0.5268 1\n H H7 1 0.7500 0.7446 0.0268 1\n H H8 1 0.3580 0.7510 0.7537 1\n H H9 1 0.1420 0.7510 0.2537 1\n H H10 1 0.6420 0.2490 0.2463 1\n H H11 1 0.8580 0.2490 0.7463 1\n H H12 1 0.5729 0.7320 0.7611 1\n H H13 1 0.9271 0.7320 0.2611 1\n H H14 1 0.4271 0.2680 0.2389 1\n H H15 1 0.0729 0.2680 0.7389 1\n H H16 1 0.9593 0.7289 0.7603 1\n H H17 1 0.5407 0.7289 0.2603 1\n H H18 1 0.0407 0.2711 0.2397 1\n H H19 1 0.4593 0.2711 0.7397 1\n H H20 1 0.0078 0.9574 0.7374 1\n H H21 1 0.4922 0.9574 0.2374 1\n H H22 1 0.9922 0.0426 0.2626 1\n H H23 1 0.5078 0.0426 0.7626 1\n S S24 1 0.2540 0.6128 0.5210 1\n S S25 1 0.2460 0.6128 0.0210 1\n S S26 1 0.7460 0.3872 0.4790 1\n S S27 1 0.7540 0.3872 0.9790 1\n O O28 1 0.4174 0.7618 0.4812 1\n O O29 1 0.0826 0.7618 0.9812 1\n O O30 1 0.5826 0.2382 0.5188 1\n O O31 1 0.9174 0.2382 0.0188 1\n O O32 1 0.0825 0.7438 0.5008 1\n O O33 1 0.4175 0.7438 0.0008 1\n O O34 1 0.9175 0.2562 0.4992 1\n O O35 1 0.5825 0.2562 0.9992 1\n O O36 1 0.2455 0.5232 0.4367 1\n O O37 1 0.2545 0.5232 0.9367 1\n O O38 1 0.7545 0.4768 0.5633 1\n O O39 1 0.7455 0.4768 0.0633 1\n O O40 1 0.2692 0.4561 0.6537 1\n O O41 1 0.2308 0.4561 0.1537 1\n O O42 1 0.7308 0.5439 0.3463 1\n O O43 1 0.7692 0.5439 0.8463 1\n O O44 1 0.2509 0.1105 0.4821 1\n O O45 1 0.2491 0.1105 0.9821 1\n O O46 1 0.7491 0.8895 0.5179 1\n O O47 1 0.7509 0.8895 0.0179 1\n O O48 1 0.4711 0.8323 0.7172 1\n O O49 1 0.0289 0.8323 0.2172 1\n O O50 1 0.5289 0.1677 0.2828 1\n O O51 1 0.9711 0.1677 0.7828 1\n O O52 1 0.0329 0.8559 0.7064 1\n O O53 1 0.4671 0.8559 0.2064 1\n O O54 1 0.9671 0.1441 0.2936 1\n O O55 1 0.5329 0.1441 0.7936 1\n", + "output": "data_image0\n_chemical_formula_structural Mn4H20S4O28Ta\n_chemical_formula_sum \"Mn4 H20 S4 O28 Ta1\"\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.5000 0.0000 0.0000 1.0000\n H H1 1.0000 0.2500 0.2554 0.4732 1.0000\n H H2 1.0000 0.2500 0.2554 0.9732 1.0000\n H H3 1.0000 0.7500 0.7446 0.5268 1.0000\n H H4 1.0000 0.7500 0.7446 0.0268 1.0000\n H H5 1.0000 0.3580 0.7510 0.7537 1.0000\n H H6 1.0000 0.1420 0.7510 0.2537 1.0000\n H H7 1.0000 0.6420 0.2490 0.2463 1.0000\n H H8 1.0000 0.8580 0.2490 0.7463 1.0000\n H H9 1.0000 0.5729 0.7320 0.7611 1.0000\n H H10 1.0000 0.9271 0.7320 0.2611 1.0000\n H H11 1.0000 0.4271 0.2680 0.2389 1.0000\n H H12 1.0000 0.0729 0.2680 0.7389 1.0000\n H H13 1.0000 0.9593 0.7289 0.7603 1.0000\n H H14 1.0000 0.5407 0.7289 0.2603 1.0000\n H H15 1.0000 0.0407 0.2711 0.2397 1.0000\n H H16 1.0000 0.4593 0.2711 0.7397 1.0000\n H H17 1.0000 0.0078 0.9574 0.7374 1.0000\n H H18 1.0000 0.4922 0.9574 0.2374 1.0000\n H H19 1.0000 0.9922 0.0426 0.2626 1.0000\n H H20 1.0000 0.5078 0.0426 0.7626 1.0000\n S S1 1.0000 0.2540 0.6128 0.5210 1.0000\n S S2 1.0000 0.2460 0.6128 0.0210 1.0000\n S S3 1.0000 0.7460 0.3872 0.4790 1.0000\n S S4 1.0000 0.7540 0.3872 0.9790 1.0000\n O O1 1.0000 0.4174 0.7618 0.4812 1.0000\n O O2 1.0000 0.0826 0.7618 0.9812 1.0000\n O O3 1.0000 0.5826 0.2382 0.5188 1.0000\n O O4 1.0000 0.9174 0.2382 0.0188 1.0000\n O O5 1.0000 0.0825 0.7438 0.5008 1.0000\n O O6 1.0000 0.4175 0.7438 0.0008 1.0000\n O O7 1.0000 0.9175 0.2562 0.4992 1.0000\n O O8 1.0000 0.5825 0.2562 0.9992 1.0000\n O O9 1.0000 0.2455 0.5232 0.4367 1.0000\n O O10 1.0000 0.2545 0.5232 0.9367 1.0000\n O O11 1.0000 0.7545 0.4768 0.5633 1.0000\n O O12 1.0000 0.7455 0.4768 0.0633 1.0000\n O O13 1.0000 0.2692 0.4561 0.6537 1.0000\n O O14 1.0000 0.2308 0.4561 0.1537 1.0000\n O O15 1.0000 0.7308 0.5439 0.3463 1.0000\n O O16 1.0000 0.7692 0.5439 0.8463 1.0000\n O O17 1.0000 0.2509 0.1105 0.4821 1.0000\n O O18 1.0000 0.2491 0.1105 0.9821 1.0000\n O O19 1.0000 0.7491 0.8895 0.5179 1.0000\n O O20 1.0000 0.7509 0.8895 0.0179 1.0000\n O O21 1.0000 0.4711 0.8323 0.7172 1.0000\n O O22 1.0000 0.0289 0.8323 0.2172 1.0000\n O O23 1.0000 0.5289 0.1677 0.2828 1.0000\n O O24 1.0000 0.9711 0.1677 0.7828 1.0000\n O O25 1.0000 0.0329 0.8559 0.7064 1.0000\n O O26 1.0000 0.4671 0.8559 0.2064 1.0000\n O O27 1.0000 0.9671 0.1441 0.2936 1.0000\n O O28 1.0000 0.5329 0.1441 0.7936 1.0000\n Ta Ta1 1.0000 0.1832 0.4489 0.9082 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 0 and 7 that are 6.4300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Pb2Br5N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2Br5N\n_chemical_formula_sum 'Pb4 Br10 N2'\n_cell_volume 520.4563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.1714 0.6714 0.8428 1\n Pb Pb1 1 0.8286 0.3286 0.1572 1\n Pb Pb2 1 0.6714 0.8286 0.5000 1\n Pb Pb3 1 0.3286 0.1714 0.5000 1\n Br Br4 1 0.7728 0.2728 0.7815 1\n Br Br5 1 0.4913 0.9913 0.2185 1\n Br Br6 1 0.2728 0.4913 0.5000 1\n Br Br7 1 0.9913 0.7728 0.5000 1\n Br Br8 1 0.2272 0.7272 0.2185 1\n Br Br9 1 0.5087 0.0087 0.7815 1\n Br Br10 1 0.7272 0.5087 0.5000 1\n Br Br11 1 0.0087 0.2272 0.5000 1\n Br Br12 1 0.0000 0.0000 0.0000 1\n Br Br13 1 0.5000 0.5000 0.0000 1\n N N14 1 0.7500 0.7500 0.0000 1\n N N15 1 0.2500 0.2500 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pb4Br10N2Ti\n_chemical_formula_sum \"Pb4 Br10 N2 Ti1\"\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.1714 0.6714 0.8428 1.0000\n Pb Pb2 1.0000 0.8286 0.3286 0.1572 1.0000\n Pb Pb3 1.0000 0.6714 0.8286 0.5000 1.0000\n Pb Pb4 1.0000 0.3286 0.1714 0.5000 1.0000\n Br Br1 1.0000 0.7728 0.2728 0.7815 1.0000\n Br Br2 1.0000 0.4913 0.9913 0.2185 1.0000\n Br Br3 1.0000 0.2728 0.4913 0.5000 1.0000\n Br Br4 1.0000 0.9913 0.7728 0.5000 1.0000\n Br Br5 1.0000 0.2272 0.7272 0.2185 1.0000\n Br Br6 1.0000 0.5087 0.0087 0.7815 1.0000\n Br Br7 1.0000 0.7272 0.5087 0.5000 1.0000\n Br Br8 1.0000 0.0087 0.2272 0.5000 1.0000\n Br Br9 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br10 1.0000 0.5000 0.5000 0.0000 1.0000\n N N1 1.0000 0.7500 0.7500 0.0000 1.0000\n N N2 1.0000 0.2500 0.2500 0.0000 1.0000\n Ti Ti1 1.0000 0.6823 0.7346 0.6292 1.0000\n" + }, + { + "action_prompt": "Insert Tb between atoms at indices 40 and 1 that are 6.8900 Å from 40 in the cif file.", + "input": "# generated using pymatgen\ndata_AsC6NF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsC6NF4\n_chemical_formula_sum 'As4 C24 N4 F16'\n_cell_volume 931.8865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.5831 0.0087 0.1619 1\n As As1 1 0.0831 0.4913 0.8381 1\n As As2 1 0.4169 0.9913 0.8381 1\n As As3 1 0.9169 0.5087 0.1619 1\n C C4 1 0.7699 0.9243 0.2723 1\n C C5 1 0.2699 0.5757 0.7277 1\n C C6 1 0.2301 0.0757 0.7277 1\n C C7 1 0.7301 0.4243 0.2723 1\n C C8 1 0.4610 0.0730 0.2816 1\n C C9 1 0.9610 0.4270 0.7184 1\n C C10 1 0.5390 0.9270 0.7184 1\n C C11 1 0.0390 0.5730 0.2816 1\n C C12 1 0.2645 0.2294 0.3413 1\n C C13 1 0.7645 0.2706 0.6587 1\n C C14 1 0.7355 0.7706 0.6587 1\n C C15 1 0.2355 0.7294 0.3413 1\n C C16 1 0.2559 0.3163 0.4098 1\n C C17 1 0.7559 0.1837 0.5902 1\n C C18 1 0.7441 0.6837 0.5902 1\n C C19 1 0.2441 0.8163 0.4098 1\n C C20 1 0.2314 0.1584 0.1592 1\n C C21 1 0.7314 0.3416 0.8408 1\n C C22 1 0.7686 0.8416 0.8408 1\n C C23 1 0.2686 0.6584 0.1592 1\n C C24 1 0.1409 0.1579 0.0681 1\n C C25 1 0.6409 0.3421 0.9319 1\n C C26 1 0.8591 0.8421 0.9319 1\n C C27 1 0.3591 0.6579 0.0681 1\n N N28 1 0.3127 0.1549 0.2606 1\n N N29 1 0.8127 0.3451 0.7394 1\n N N30 1 0.6873 0.8451 0.7394 1\n N N31 1 0.1873 0.6549 0.2606 1\n F F32 1 0.8547 0.0094 0.3327 1\n F F33 1 0.3547 0.4906 0.6673 1\n F F34 1 0.1453 0.9906 0.6673 1\n F F35 1 0.6453 0.5094 0.3327 1\n F F36 1 0.8937 0.8677 0.2094 1\n F F37 1 0.3937 0.6323 0.7906 1\n F F38 1 0.1063 0.1323 0.7906 1\n F F39 1 0.6063 0.3677 0.2094 1\n F F40 1 0.6964 0.8324 0.3457 1\n F F41 1 0.1964 0.6676 0.6543 1\n F F42 1 0.3036 0.1676 0.6543 1\n F F43 1 0.8036 0.3324 0.3457 1\n F F44 1 0.5079 0.0625 0.3897 1\n F F45 1 0.0079 0.4375 0.6103 1\n F F46 1 0.4921 0.9375 0.6103 1\n F F47 1 0.9921 0.5625 0.3897 1\n", + "output": "data_image0\n_chemical_formula_structural As4C24N4F16Tb\n_chemical_formula_sum \"As4 C24 N4 F16 Tb1\"\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.5831 0.0087 0.1619 1.0000\n As As2 1.0000 0.0831 0.4913 0.8381 1.0000\n As As3 1.0000 0.4169 0.9913 0.8381 1.0000\n As As4 1.0000 0.9169 0.5087 0.1619 1.0000\n C C1 1.0000 0.7699 0.9243 0.2723 1.0000\n C C2 1.0000 0.2699 0.5757 0.7277 1.0000\n C C3 1.0000 0.2301 0.0757 0.7277 1.0000\n C C4 1.0000 0.7301 0.4243 0.2723 1.0000\n C C5 1.0000 0.4610 0.0730 0.2816 1.0000\n C C6 1.0000 0.9610 0.4270 0.7184 1.0000\n C C7 1.0000 0.5390 0.9270 0.7184 1.0000\n C C8 1.0000 0.0390 0.5730 0.2816 1.0000\n C C9 1.0000 0.2645 0.2294 0.3413 1.0000\n C C10 1.0000 0.7645 0.2706 0.6587 1.0000\n C C11 1.0000 0.7355 0.7706 0.6587 1.0000\n C C12 1.0000 0.2355 0.7294 0.3413 1.0000\n C C13 1.0000 0.2559 0.3163 0.4098 1.0000\n C C14 1.0000 0.7559 0.1837 0.5902 1.0000\n C C15 1.0000 0.7441 0.6837 0.5902 1.0000\n C C16 1.0000 0.2441 0.8163 0.4098 1.0000\n C C17 1.0000 0.2314 0.1584 0.1592 1.0000\n C C18 1.0000 0.7314 0.3416 0.8408 1.0000\n C C19 1.0000 0.7686 0.8416 0.8408 1.0000\n C C20 1.0000 0.2686 0.6584 0.1592 1.0000\n C C21 1.0000 0.1409 0.1579 0.0681 1.0000\n C C22 1.0000 0.6409 0.3421 0.9319 1.0000\n C C23 1.0000 0.8591 0.8421 0.9319 1.0000\n C C24 1.0000 0.3591 0.6579 0.0681 1.0000\n N N1 1.0000 0.3127 0.1549 0.2606 1.0000\n N N2 1.0000 0.8127 0.3451 0.7394 1.0000\n N N3 1.0000 0.6873 0.8451 0.7394 1.0000\n N N4 1.0000 0.1873 0.6549 0.2606 1.0000\n F F1 1.0000 0.8547 0.0094 0.3327 1.0000\n F F2 1.0000 0.3547 0.4906 0.6673 1.0000\n F F3 1.0000 0.1453 0.9906 0.6673 1.0000\n F F4 1.0000 0.6453 0.5094 0.3327 1.0000\n F F5 1.0000 0.8937 0.8677 0.2094 1.0000\n F F6 1.0000 0.3937 0.6323 0.7906 1.0000\n F F7 1.0000 0.1063 0.1323 0.7906 1.0000\n F F8 1.0000 0.6063 0.3677 0.2094 1.0000\n F F9 1.0000 0.6964 0.8324 0.3457 1.0000\n F F10 1.0000 0.1964 0.6676 0.6543 1.0000\n F F11 1.0000 0.3036 0.1676 0.6543 1.0000\n F F12 1.0000 0.8036 0.3324 0.3457 1.0000\n F F13 1.0000 0.5079 0.0625 0.3897 1.0000\n F F14 1.0000 0.0079 0.4375 0.6103 1.0000\n F F15 1.0000 0.4921 0.9375 0.6103 1.0000\n F F16 1.0000 0.9921 0.5625 0.3897 1.0000\n Tb Tb1 1.0000 0.1687 0.5389 0.7695 1.0000\n" + }, + { + "action_prompt": "Insert Po between atoms at indices 8 and 11 that are 3.1100 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_NaBrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBrO2\n_chemical_formula_sum 'Na4 Br4 O8'\n_cell_volume 343.5956\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6750 0.0638 0.9700 1\n Na Na1 1 0.1750 0.9362 0.5300 1\n Na Na2 1 0.3250 0.9362 0.0300 1\n Na Na3 1 0.8250 0.0638 0.4700 1\n Br Br4 1 0.4921 0.5703 0.7421 1\n Br Br5 1 0.9921 0.4297 0.7579 1\n Br Br6 1 0.5079 0.4297 0.2579 1\n Br Br7 1 0.0079 0.5703 0.2421 1\n O O8 1 0.8369 0.2408 0.7236 1\n O O9 1 0.3369 0.7592 0.7764 1\n O O10 1 0.1631 0.7592 0.2764 1\n O O11 1 0.6631 0.2408 0.2236 1\n O O12 1 0.9357 0.7365 0.6847 1\n O O13 1 0.4357 0.2635 0.8153 1\n O O14 1 0.0643 0.2635 0.3153 1\n O O15 1 0.5643 0.7365 0.1847 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Br4O8Po\n_chemical_formula_sum \"Na4 Br4 O8 Po1\"\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6750 0.0638 0.9700 1.0000\n Na Na2 1.0000 0.1750 0.9362 0.5300 1.0000\n Na Na3 1.0000 0.3250 0.9362 0.0300 1.0000\n Na Na4 1.0000 0.8250 0.0638 0.4700 1.0000\n Br Br1 1.0000 0.4921 0.5703 0.7421 1.0000\n Br Br2 1.0000 0.9921 0.4297 0.7579 1.0000\n Br Br3 1.0000 0.5079 0.4297 0.2579 1.0000\n Br Br4 1.0000 0.0079 0.5703 0.2421 1.0000\n O O1 1.0000 0.8369 0.2408 0.7236 1.0000\n O O2 1.0000 0.3369 0.7592 0.7764 1.0000\n O O3 1.0000 0.1631 0.7592 0.2764 1.0000\n O O4 1.0000 0.6631 0.2408 0.2236 1.0000\n O O5 1.0000 0.9357 0.7365 0.6847 1.0000\n O O6 1.0000 0.4357 0.2635 0.8153 1.0000\n O O7 1.0000 0.0643 0.2635 0.3153 1.0000\n O O8 1.0000 0.5643 0.7365 0.1847 1.0000\n Po Po1 1.0000 0.7011 0.2408 0.3330 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 54 and 8 that are 2.9400 Å from 54 in the cif file.", + "input": "# generated using pymatgen\ndata_LiH20C8BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiH20C8BrO4\n_chemical_formula_sum 'Li2 H40 C16 Br2 O8'\n_cell_volume 670.4269\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0614 0.9386 0.7500 1\n Li Li1 1 0.9386 0.0614 0.2500 1\n H H2 1 0.1524 0.7024 0.4751 1\n H H3 1 0.2976 0.8476 0.0249 1\n H H4 1 0.8476 0.2976 0.5249 1\n H H5 1 0.7024 0.1524 0.9751 1\n H H6 1 0.2478 0.5500 0.5948 1\n H H7 1 0.4500 0.7522 0.9052 1\n H H8 1 0.7522 0.4500 0.4052 1\n H H9 1 0.5500 0.2478 0.0948 1\n H H10 1 0.4378 0.8847 0.5974 1\n H H11 1 0.1153 0.5622 0.9026 1\n H H12 1 0.5622 0.1153 0.4026 1\n H H13 1 0.8847 0.4378 0.0974 1\n H H14 1 0.4959 0.6342 0.6081 1\n H H15 1 0.3658 0.5041 0.8919 1\n H H16 1 0.5041 0.3658 0.3919 1\n H H17 1 0.6342 0.4959 0.1081 1\n H H18 1 0.4262 0.7712 0.4801 1\n H H19 1 0.2288 0.5738 0.0199 1\n H H20 1 0.5738 0.2288 0.5199 1\n H H21 1 0.7712 0.4262 0.9801 1\n H H22 1 0.9012 0.6421 0.5895 1\n H H23 1 0.3579 0.0988 0.9105 1\n H H24 1 0.0988 0.3579 0.4105 1\n H H25 1 0.6421 0.9012 0.0895 1\n H H26 1 0.8412 0.8935 0.5777 1\n H H27 1 0.1065 0.1588 0.9223 1\n H H28 1 0.1588 0.1065 0.4223 1\n H H29 1 0.8935 0.8412 0.0777 1\n H H30 1 0.7723 0.7804 0.8668 1\n H H31 1 0.2196 0.2277 0.6332 1\n H H32 1 0.2277 0.2196 0.1332 1\n H H33 1 0.7804 0.7723 0.3668 1\n H H34 1 0.6451 0.9174 0.7510 1\n H H35 1 0.0826 0.3549 0.7490 1\n H H36 1 0.3549 0.0826 0.2490 1\n H H37 1 0.9174 0.6451 0.2510 1\n H H38 1 0.7328 0.6583 0.7633 1\n H H39 1 0.3417 0.2672 0.7367 1\n H H40 1 0.2672 0.3417 0.2367 1\n H H41 1 0.6583 0.7328 0.2633 1\n C C42 1 0.1466 0.6971 0.5649 1\n C C43 1 0.3029 0.8534 0.9351 1\n C C44 1 0.8534 0.3029 0.4351 1\n C C45 1 0.6971 0.1466 0.0649 1\n C C46 1 0.4031 0.7764 0.5691 1\n C C47 1 0.2236 0.5969 0.9309 1\n C C48 1 0.5969 0.2236 0.4309 1\n C C49 1 0.7764 0.4031 0.0691 1\n C C50 1 0.9445 0.7499 0.6109 1\n C C51 1 0.2501 0.0555 0.8891 1\n C C52 1 0.0555 0.2501 0.3891 1\n C C53 1 0.7499 0.9445 0.1109 1\n C C54 1 0.7616 0.7784 0.7791 1\n C C55 1 0.2216 0.2384 0.7209 1\n C C56 1 0.2384 0.2216 0.2209 1\n C C57 1 0.7784 0.7616 0.2791 1\n Br Br58 1 0.7392 0.2608 0.7500 1\n Br Br59 1 0.2608 0.7392 0.2500 1\n O O60 1 0.2037 0.8320 0.6004 1\n O O61 1 0.1680 0.7963 0.8996 1\n O O62 1 0.7963 0.1680 0.3996 1\n O O63 1 0.8320 0.2037 0.1004 1\n O O64 1 0.9433 0.7511 0.7268 1\n O O65 1 0.2489 0.0567 0.7732 1\n O O66 1 0.0567 0.2489 0.2732 1\n O O67 1 0.7511 0.9433 0.2268 1\n", + "output": "data_image0\n_chemical_formula_structural Li2H40C16Br2O8Sg\n_chemical_formula_sum \"Li2 H40 C16 Br2 O8 Sg1\"\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0614 0.9386 0.7500 1.0000\n Li Li2 1.0000 0.9386 0.0614 0.2500 1.0000\n H H1 1.0000 0.1524 0.7024 0.4751 1.0000\n H H2 1.0000 0.2976 0.8476 0.0249 1.0000\n H H3 1.0000 0.8476 0.2976 0.5249 1.0000\n H H4 1.0000 0.7024 0.1524 0.9751 1.0000\n H H5 1.0000 0.2478 0.5500 0.5948 1.0000\n H H6 1.0000 0.4500 0.7522 0.9052 1.0000\n H H7 1.0000 0.7522 0.4500 0.4052 1.0000\n H H8 1.0000 0.5500 0.2478 0.0948 1.0000\n H H9 1.0000 0.4378 0.8847 0.5974 1.0000\n H H10 1.0000 0.1153 0.5622 0.9026 1.0000\n H H11 1.0000 0.5622 0.1153 0.4026 1.0000\n H H12 1.0000 0.8847 0.4378 0.0974 1.0000\n H H13 1.0000 0.4959 0.6342 0.6081 1.0000\n H H14 1.0000 0.3658 0.5041 0.8919 1.0000\n H H15 1.0000 0.5041 0.3658 0.3919 1.0000\n H H16 1.0000 0.6342 0.4959 0.1081 1.0000\n H H17 1.0000 0.4262 0.7712 0.4801 1.0000\n H H18 1.0000 0.2288 0.5738 0.0199 1.0000\n H H19 1.0000 0.5738 0.2288 0.5199 1.0000\n H H20 1.0000 0.7712 0.4262 0.9801 1.0000\n H H21 1.0000 0.9012 0.6421 0.5895 1.0000\n H H22 1.0000 0.3579 0.0988 0.9105 1.0000\n H H23 1.0000 0.0988 0.3579 0.4105 1.0000\n H H24 1.0000 0.6421 0.9012 0.0895 1.0000\n H H25 1.0000 0.8412 0.8935 0.5777 1.0000\n H H26 1.0000 0.1065 0.1588 0.9223 1.0000\n H H27 1.0000 0.1588 0.1065 0.4223 1.0000\n H H28 1.0000 0.8935 0.8412 0.0777 1.0000\n H H29 1.0000 0.7723 0.7804 0.8668 1.0000\n H H30 1.0000 0.2196 0.2277 0.6332 1.0000\n H H31 1.0000 0.2277 0.2196 0.1332 1.0000\n H H32 1.0000 0.7804 0.7723 0.3668 1.0000\n H H33 1.0000 0.6451 0.9174 0.7510 1.0000\n H H34 1.0000 0.0826 0.3549 0.7490 1.0000\n H H35 1.0000 0.3549 0.0826 0.2490 1.0000\n H H36 1.0000 0.9174 0.6451 0.2510 1.0000\n H H37 1.0000 0.7328 0.6583 0.7633 1.0000\n H H38 1.0000 0.3417 0.2672 0.7367 1.0000\n H H39 1.0000 0.2672 0.3417 0.2367 1.0000\n H H40 1.0000 0.6583 0.7328 0.2633 1.0000\n C C1 1.0000 0.1466 0.6971 0.5649 1.0000\n C C2 1.0000 0.3029 0.8534 0.9351 1.0000\n C C3 1.0000 0.8534 0.3029 0.4351 1.0000\n C C4 1.0000 0.6971 0.1466 0.0649 1.0000\n C C5 1.0000 0.4031 0.7764 0.5691 1.0000\n C C6 1.0000 0.2236 0.5969 0.9309 1.0000\n C C7 1.0000 0.5969 0.2236 0.4309 1.0000\n C C8 1.0000 0.7764 0.4031 0.0691 1.0000\n C C9 1.0000 0.9445 0.7499 0.6109 1.0000\n C C10 1.0000 0.2501 0.0555 0.8891 1.0000\n C C11 1.0000 0.0555 0.2501 0.3891 1.0000\n C C12 1.0000 0.7499 0.9445 0.1109 1.0000\n C C13 1.0000 0.7616 0.7784 0.7791 1.0000\n C C14 1.0000 0.2216 0.2384 0.7209 1.0000\n C C15 1.0000 0.2384 0.2216 0.2209 1.0000\n C C16 1.0000 0.7784 0.7616 0.2791 1.0000\n Br Br1 1.0000 0.7392 0.2608 0.7500 1.0000\n Br Br2 1.0000 0.2608 0.7392 0.2500 1.0000\n O O1 1.0000 0.2037 0.8320 0.6004 1.0000\n O O2 1.0000 0.1680 0.7963 0.8996 1.0000\n O O3 1.0000 0.7963 0.1680 0.3996 1.0000\n O O4 1.0000 0.8320 0.2037 0.1004 1.0000\n O O5 1.0000 0.9433 0.7511 0.7268 1.0000\n O O6 1.0000 0.2489 0.0567 0.7732 1.0000\n O O7 1.0000 0.0567 0.2489 0.2732 1.0000\n O O8 1.0000 0.7511 0.9433 0.2268 1.0000\n Sg Sg1 1.0000 0.7566 0.6037 0.5801 1.0000\n" + }, + { + "action_prompt": "Insert Li between atoms at indices 14 and 12 that are 3.3700 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2Fe2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Fe2O5\n_chemical_formula_sum 'Na4 Fe4 O10'\n_cell_volume 221.4600\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8713 0.3917 0.4765 1\n Na Na1 1 0.5848 0.1052 0.4765 1\n Na Na2 1 0.1287 0.6052 0.5204 1\n Na Na3 1 0.4152 0.8917 0.5204 1\n Fe Fe4 1 0.0000 0.9910 0.9910 1\n Fe Fe5 1 0.8203 0.7889 0.1093 1\n Fe Fe6 1 0.5000 0.4910 0.9910 1\n Fe Fe7 1 0.1797 0.2889 0.9686 1\n O O8 1 0.7609 0.2501 0.9922 1\n O O9 1 0.7579 0.7501 0.4892 1\n O O10 1 0.8811 0.1257 0.5068 1\n O O11 1 0.8103 0.8369 0.9255 1\n O O12 1 0.5886 0.6152 0.9255 1\n O O13 1 0.1897 0.1152 0.0267 1\n O O14 1 0.4114 0.3369 0.0267 1\n O O15 1 0.1189 0.6257 0.2447 1\n O O16 1 0.2421 0.7313 0.9922 1\n O O17 1 0.2391 0.2313 0.4892 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Fe4O10Li\n_chemical_formula_sum \"Na4 Fe4 O10 Li1\"\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8713 0.3917 0.4765 1.0000\n Na Na2 1.0000 0.5848 0.1052 0.4765 1.0000\n Na Na3 1.0000 0.1287 0.6052 0.5204 1.0000\n Na Na4 1.0000 0.4152 0.8917 0.5204 1.0000\n Fe Fe1 1.0000 0.0000 0.9910 0.9910 1.0000\n Fe Fe2 1.0000 0.8203 0.7889 0.1093 1.0000\n Fe Fe3 1.0000 0.5000 0.4910 0.9910 1.0000\n Fe Fe4 1.0000 0.1797 0.2889 0.9686 1.0000\n O O1 1.0000 0.7609 0.2501 0.9922 1.0000\n O O2 1.0000 0.7579 0.7501 0.4892 1.0000\n O O3 1.0000 0.8811 0.1257 0.5068 1.0000\n O O4 1.0000 0.8103 0.8369 0.9255 1.0000\n O O5 1.0000 0.5886 0.6152 0.9255 1.0000\n O O6 1.0000 0.1897 0.1152 0.0267 1.0000\n O O7 1.0000 0.4114 0.3369 0.0267 1.0000\n O O8 1.0000 0.1189 0.6257 0.2447 1.0000\n O O9 1.0000 0.2421 0.7313 0.9922 1.0000\n O O10 1.0000 0.2391 0.2313 0.4892 1.0000\n Li Li1 1.0000 0.5361 0.5327 0.6590 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 16 and 40 that are 0.8600 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_LiCoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoSiO4\n_chemical_formula_sum 'Li6 Co6 Si6 O24'\n_cell_volume 591.8534\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9997 0.0003 0.1670 1\n Li Li1 1 0.4997 0.5003 0.1670 1\n Li Li2 1 0.0000 0.0001 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Li Li4 1 0.0003 0.0004 0.8330 1\n Li Li5 1 0.5003 0.5003 0.8330 1\n Co Co6 1 0.2498 0.7503 0.1667 1\n Co Co7 1 0.7502 0.7503 0.8333 1\n Co Co8 1 0.0000 0.5000 0.5000 1\n Co Co9 1 0.7498 0.2503 0.1667 1\n Co Co10 1 0.2502 0.2503 0.8333 1\n Co Co11 1 0.5000 0.0000 0.5000 1\n Si Si12 1 0.7509 0.2494 0.6668 1\n Si Si13 1 0.2509 0.7494 0.6667 1\n Si Si14 1 0.2491 0.2494 0.3333 1\n Si Si15 1 0.7491 0.7494 0.3333 1\n Si Si16 1 0.5000 0.0003 1.0000 1\n Si Si17 1 0.0000 0.5003 0.0000 1\n O O18 1 0.8093 0.4145 0.0857 1\n O O19 1 0.3093 0.9145 0.0857 1\n O O20 1 0.7847 0.3877 0.5811 1\n O O21 1 0.2847 0.8878 0.5811 1\n O O22 1 0.0267 0.1973 0.2468 1\n O O23 1 0.5267 0.6973 0.2469 1\n O O24 1 0.9733 0.1973 0.7532 1\n O O25 1 0.4733 0.6973 0.7532 1\n O O26 1 0.2153 0.3877 0.4189 1\n O O27 1 0.7153 0.8878 0.4189 1\n O O28 1 0.1907 0.4145 0.9143 1\n O O29 1 0.6907 0.9145 0.9143 1\n O O30 1 0.2825 0.1120 0.4197 1\n O O31 1 0.7825 0.6120 0.4197 1\n O O32 1 0.3103 0.0860 0.9141 1\n O O33 1 0.8103 0.5860 0.9141 1\n O O34 1 0.4738 0.3023 0.2479 1\n O O35 1 0.9738 0.8022 0.2479 1\n O O36 1 0.5262 0.3023 0.7521 1\n O O37 1 0.0262 0.8022 0.7521 1\n O O38 1 0.6897 0.0860 0.0859 1\n O O39 1 0.1897 0.5860 0.0859 1\n O O40 1 0.7175 0.1120 0.5803 1\n O O41 1 0.2175 0.6119 0.5803 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Co6Si6O24No\n_chemical_formula_sum \"Li6 Co6 Si6 O24 No1\"\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9997 0.0003 0.1670 1.0000\n Li Li2 1.0000 0.4997 0.5003 0.1670 1.0000\n Li Li3 1.0000 0.0000 0.0001 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li5 1.0000 0.0003 0.0004 0.8330 1.0000\n Li Li6 1.0000 0.5003 0.5003 0.8330 1.0000\n Co Co1 1.0000 0.2498 0.7503 0.1667 1.0000\n Co Co2 1.0000 0.7502 0.7503 0.8333 1.0000\n Co Co3 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.7498 0.2503 0.1667 1.0000\n Co Co5 1.0000 0.2502 0.2503 0.8333 1.0000\n Co Co6 1.0000 0.5000 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.7509 0.2494 0.6668 1.0000\n Si Si2 1.0000 0.2509 0.7494 0.6667 1.0000\n Si Si3 1.0000 0.2491 0.2494 0.3333 1.0000\n Si Si4 1.0000 0.7491 0.7494 0.3333 1.0000\n Si Si5 1.0000 0.5000 0.0003 1.0000 1.0000\n Si Si6 1.0000 0.0000 0.5003 0.0000 1.0000\n O O1 1.0000 0.8093 0.4145 0.0857 1.0000\n O O2 1.0000 0.3093 0.9145 0.0857 1.0000\n O O3 1.0000 0.7847 0.3877 0.5811 1.0000\n O O4 1.0000 0.2847 0.8878 0.5811 1.0000\n O O5 1.0000 0.0267 0.1973 0.2468 1.0000\n O O6 1.0000 0.5267 0.6973 0.2469 1.0000\n O O7 1.0000 0.9733 0.1973 0.7532 1.0000\n O O8 1.0000 0.4733 0.6973 0.7532 1.0000\n O O9 1.0000 0.2153 0.3877 0.4189 1.0000\n O O10 1.0000 0.7153 0.8878 0.4189 1.0000\n O O11 1.0000 0.1907 0.4145 0.9143 1.0000\n O O12 1.0000 0.6907 0.9145 0.9143 1.0000\n O O13 1.0000 0.2825 0.1120 0.4197 1.0000\n O O14 1.0000 0.7825 0.6120 0.4197 1.0000\n O O15 1.0000 0.3103 0.0860 0.9141 1.0000\n O O16 1.0000 0.8103 0.5860 0.9141 1.0000\n O O17 1.0000 0.4738 0.3023 0.2479 1.0000\n O O18 1.0000 0.9738 0.8022 0.2479 1.0000\n O O19 1.0000 0.5262 0.3023 0.7521 1.0000\n O O20 1.0000 0.0262 0.8022 0.7521 1.0000\n O O21 1.0000 0.6897 0.0860 0.0859 1.0000\n O O22 1.0000 0.1897 0.5860 0.0859 1.0000\n O O23 1.0000 0.7175 0.1120 0.5803 1.0000\n O O24 1.0000 0.2175 0.6119 0.5803 1.0000\n No No1 1.0000 0.5374 0.0195 0.9277 1.0000\n" + }, + { + "action_prompt": "Insert Ce between atoms at indices 5 and 21 that are 2.1700 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 285.4282\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5170 0.7381 0.8024 1\n Li Li1 1 0.0170 0.2619 0.1976 1\n Fe Fe2 1 0.1553 0.8058 0.6714 1\n Fe Fe3 1 0.6553 0.1942 0.3286 1\n P P4 1 0.8127 0.6087 0.5419 1\n P P5 1 0.2091 0.8192 0.0503 1\n P P6 1 0.7091 0.1808 0.9497 1\n P P7 1 0.3127 0.3913 0.4581 1\n O O8 1 0.6692 0.9647 0.8597 1\n O O9 1 0.3208 0.8962 0.8606 1\n O O10 1 0.9710 0.7487 0.5261 1\n O O11 1 0.6721 0.8057 0.5010 1\n O O12 1 0.3075 0.5761 0.5959 1\n O O13 1 0.5713 0.3174 0.0334 1\n O O14 1 0.8011 0.4277 0.7800 1\n O O15 1 0.3011 0.5723 0.2200 1\n O O16 1 0.0713 0.6826 0.9666 1\n O O17 1 0.8075 0.4239 0.4041 1\n O O18 1 0.1721 0.1943 0.4990 1\n O O19 1 0.4710 0.2513 0.4739 1\n O O20 1 0.8208 0.1038 0.1394 1\n O O21 1 0.1692 0.0353 0.1403 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O14Ce\n_chemical_formula_sum \"Li2 Fe2 P4 O14 Ce1\"\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5170 0.7381 0.8024 1.0000\n Li Li2 1.0000 0.0170 0.2619 0.1976 1.0000\n Fe Fe1 1.0000 0.1553 0.8058 0.6714 1.0000\n Fe Fe2 1.0000 0.6553 0.1942 0.3286 1.0000\n P P1 1.0000 0.8127 0.6087 0.5419 1.0000\n P P2 1.0000 0.2091 0.8192 0.0503 1.0000\n P P3 1.0000 0.7091 0.1808 0.9497 1.0000\n P P4 1.0000 0.3127 0.3913 0.4581 1.0000\n O O1 1.0000 0.6692 0.9647 0.8597 1.0000\n O O2 1.0000 0.3208 0.8962 0.8606 1.0000\n O O3 1.0000 0.9710 0.7487 0.5261 1.0000\n O O4 1.0000 0.6721 0.8057 0.5010 1.0000\n O O5 1.0000 0.3075 0.5761 0.5959 1.0000\n O O6 1.0000 0.5713 0.3174 0.0334 1.0000\n O O7 1.0000 0.8011 0.4277 0.7800 1.0000\n O O8 1.0000 0.3011 0.5723 0.2200 1.0000\n O O9 1.0000 0.0713 0.6826 0.9666 1.0000\n O O10 1.0000 0.8075 0.4239 0.4041 1.0000\n O O11 1.0000 0.1721 0.1943 0.4990 1.0000\n O O12 1.0000 0.4710 0.2513 0.4739 1.0000\n O O13 1.0000 0.8208 0.1038 0.1394 1.0000\n O O14 1.0000 0.1692 0.0353 0.1403 1.0000\n Ce Ce1 1.0000 0.1869 0.3821 0.1005 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 8 and 5 that are 0.4300 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe2C2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C2O7\n_chemical_formula_sum 'Fe4 C4 O14'\n_cell_volume 341.0683\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.3364 0.6713 0.1363 1\n Fe Fe1 1 0.3338 0.6710 0.3637 1\n Fe Fe2 1 0.6662 0.3290 0.6363 1\n Fe Fe3 1 0.6636 0.3287 0.8637 1\n C C4 1 0.6671 0.3348 0.0963 1\n C C5 1 0.6676 0.3349 0.4037 1\n C C6 1 0.3324 0.6651 0.5963 1\n C C7 1 0.3329 0.6652 0.9037 1\n O O8 1 0.4129 0.0686 0.4061 1\n O O9 1 0.0670 0.4108 0.9047 1\n O O10 1 0.4120 0.3460 0.0976 1\n O O11 1 0.3444 0.4105 0.5960 1\n O O12 1 0.6557 0.0685 0.0941 1\n O O13 1 0.0664 0.6542 0.5973 1\n O O14 1 0.6643 0.3248 0.7500 1\n O O15 1 0.3357 0.6752 0.2500 1\n O O16 1 0.9336 0.3458 0.4027 1\n O O17 1 0.3443 0.9315 0.9059 1\n O O18 1 0.6556 0.5895 0.4040 1\n O O19 1 0.5880 0.6540 0.9024 1\n O O20 1 0.9330 0.5892 0.0953 1\n O O21 1 0.5871 0.9314 0.5939 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4C4O14Bk\n_chemical_formula_sum \"Fe4 C4 O14 Bk1\"\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.3364 0.6713 0.1363 1.0000\n Fe Fe2 1.0000 0.3338 0.6710 0.3637 1.0000\n Fe Fe3 1.0000 0.6662 0.3290 0.6363 1.0000\n Fe Fe4 1.0000 0.6636 0.3287 0.8637 1.0000\n C C1 1.0000 0.6671 0.3348 0.0963 1.0000\n C C2 1.0000 0.6676 0.3349 0.4037 1.0000\n C C3 1.0000 0.3324 0.6651 0.5963 1.0000\n C C4 1.0000 0.3329 0.6652 0.9037 1.0000\n O O1 1.0000 0.4129 0.0686 0.4061 1.0000\n O O2 1.0000 0.0670 0.4108 0.9047 1.0000\n O O3 1.0000 0.4120 0.3460 0.0976 1.0000\n O O4 1.0000 0.3444 0.4105 0.5960 1.0000\n O O5 1.0000 0.6557 0.0685 0.0941 1.0000\n O O6 1.0000 0.0664 0.6542 0.5973 1.0000\n O O7 1.0000 0.6643 0.3248 0.7500 1.0000\n O O8 1.0000 0.3357 0.6752 0.2500 1.0000\n O O9 1.0000 0.9336 0.3458 0.4027 1.0000\n O O10 1.0000 0.3443 0.9315 0.9059 1.0000\n O O11 1.0000 0.6556 0.5895 0.4040 1.0000\n O O12 1.0000 0.5880 0.6540 0.9024 1.0000\n O O13 1.0000 0.9330 0.5892 0.0953 1.0000\n O O14 1.0000 0.5871 0.9314 0.5939 1.0000\n Bk Bk1 1.0000 0.4972 0.1567 0.4053 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 10 and 5 that are 0.4500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_LiV2(SiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2(SiO4)2\n_chemical_formula_sum 'Li1 V2 Si2 O8'\n_cell_volume 136.9857\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3257 0.6743 0.5000 1\n V V1 1 0.9967 0.0033 0.2421 1\n V V2 1 0.9967 0.0033 0.7579 1\n Si Si3 1 0.3503 0.6497 0.0000 1\n Si Si4 1 0.6528 0.3472 0.5000 1\n O O5 1 0.2345 0.7655 0.7854 1\n O O6 1 0.2345 0.7655 0.2146 1\n O O7 1 0.2172 0.2790 0.0000 1\n O O8 1 0.2842 0.2272 0.5000 1\n O O9 1 0.7210 0.7828 0.0000 1\n O O10 1 0.7728 0.7158 0.5000 1\n O O11 1 0.7740 0.2260 0.7062 1\n O O12 1 0.7740 0.2260 0.2938 1\n", + "output": "data_image0\n_chemical_formula_structural LiV2Si2O8Rn\n_chemical_formula_sum \"Li1 V2 Si2 O8 Rn1\"\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3257 0.6743 0.5000 1.0000\n V V1 1.0000 0.9967 0.0033 0.2421 1.0000\n V V2 1.0000 0.9967 0.0033 0.7579 1.0000\n Si Si1 1.0000 0.3503 0.6497 0.0000 1.0000\n Si Si2 1.0000 0.6528 0.3472 0.5000 1.0000\n O O1 1.0000 0.2345 0.7655 0.7854 1.0000\n O O2 1.0000 0.2345 0.7655 0.2146 1.0000\n O O3 1.0000 0.2172 0.2790 0.0000 1.0000\n O O4 1.0000 0.2842 0.2272 0.5000 1.0000\n O O5 1.0000 0.7210 0.7828 0.0000 1.0000\n O O6 1.0000 0.7728 0.7158 0.5000 1.0000\n O O7 1.0000 0.7740 0.2260 0.7062 1.0000\n O O8 1.0000 0.7740 0.2260 0.2938 1.0000\n Rn Rn1 1.0000 0.6981 0.7227 0.5396 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 1 and 16 that are 0.9000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4V3(FeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V3(FeO5)2\n_chemical_formula_sum 'Li4 V3 Fe2 O10'\n_cell_volume 190.0616\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2219 0.9386 0.4275 1\n Li Li1 1 0.4998 0.4817 0.5062 1\n Li Li2 1 0.6124 0.7209 0.2276 1\n Li Li3 1 0.7999 0.0928 0.5908 1\n V V4 1 0.9984 0.4960 0.9964 1\n V V5 1 0.3034 0.1097 0.1067 1\n V V6 1 0.6856 0.8866 0.8854 1\n Fe Fe7 1 0.0957 0.6904 0.6835 1\n Fe Fe8 1 0.8968 0.3086 0.3123 1\n O O9 1 0.0289 0.0811 0.8588 1\n O O10 1 0.3367 0.7280 0.9492 1\n O O11 1 0.1268 0.3150 0.5357 1\n O O12 1 0.2329 0.4830 0.2261 1\n O O13 1 0.4710 0.8796 0.6746 1\n O O14 1 0.5413 0.1079 0.3344 1\n O O15 1 0.7811 0.5293 0.7700 1\n O O16 1 0.8707 0.6965 0.4561 1\n O O17 1 0.6771 0.2762 0.0539 1\n O O18 1 0.9310 0.8956 0.1290 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V3Fe2O10Ti\n_chemical_formula_sum \"Li4 V3 Fe2 O10 Ti1\"\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2219 0.9386 0.4275 1.0000\n Li Li2 1.0000 0.4998 0.4817 0.5062 1.0000\n Li Li3 1.0000 0.6124 0.7209 0.2276 1.0000\n Li Li4 1.0000 0.7999 0.0928 0.5908 1.0000\n V V1 1.0000 0.9984 0.4960 0.9964 1.0000\n V V2 1.0000 0.3034 0.1097 0.1067 1.0000\n V V3 1.0000 0.6856 0.8866 0.8854 1.0000\n Fe Fe1 1.0000 0.0957 0.6904 0.6835 1.0000\n Fe Fe2 1.0000 0.8968 0.3086 0.3123 1.0000\n O O1 1.0000 0.0289 0.0811 0.8588 1.0000\n O O2 1.0000 0.3367 0.7280 0.9492 1.0000\n O O3 1.0000 0.1268 0.3150 0.5357 1.0000\n O O4 1.0000 0.2329 0.4830 0.2261 1.0000\n O O5 1.0000 0.4710 0.8796 0.6746 1.0000\n O O6 1.0000 0.5413 0.1079 0.3344 1.0000\n O O7 1.0000 0.7811 0.5293 0.7700 1.0000\n O O8 1.0000 0.8707 0.6965 0.4561 1.0000\n O O9 1.0000 0.6771 0.2762 0.0539 1.0000\n O O10 1.0000 0.9310 0.8956 0.1290 1.0000\n Ti Ti1 1.0000 0.6522 0.5700 0.4856 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 19 and 21 that are 4.3000 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_NaV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV3O8\n_chemical_formula_sum 'Na2 V6 O16'\n_cell_volume 297.3357\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.1770 0.3223 1\n Na Na1 1 0.2500 0.8230 0.6777 1\n V V2 1 0.2500 0.1149 0.0805 1\n V V3 1 0.2500 0.3154 0.5431 1\n V V4 1 0.2500 0.2663 0.8098 1\n V V5 1 0.7500 0.7337 0.1902 1\n V V6 1 0.7500 0.6846 0.4569 1\n V V7 1 0.7500 0.8851 0.9195 1\n O O8 1 0.7500 0.0432 0.0713 1\n O O9 1 0.2500 0.2116 0.1855 1\n O O10 1 0.2500 0.1888 0.4517 1\n O O11 1 0.2500 0.1484 0.6786 1\n O O12 1 0.7500 0.1817 0.8274 1\n O O13 1 0.7500 0.5146 0.2755 1\n O O14 1 0.7500 0.3996 0.5424 1\n O O15 1 0.7500 0.6899 0.0476 1\n O O16 1 0.2500 0.3101 0.9524 1\n O O17 1 0.2500 0.6004 0.4576 1\n O O18 1 0.2500 0.4854 0.7245 1\n O O19 1 0.2500 0.8183 0.1726 1\n O O20 1 0.7500 0.8516 0.3214 1\n O O21 1 0.7500 0.8112 0.5483 1\n O O22 1 0.7500 0.7884 0.8145 1\n O O23 1 0.2500 0.9568 0.9287 1\n", + "output": "data_image0\n_chemical_formula_structural Na2V6O16Yb\n_chemical_formula_sum \"Na2 V6 O16 Yb1\"\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.1770 0.3223 1.0000\n Na Na2 1.0000 0.2500 0.8230 0.6777 1.0000\n V V1 1.0000 0.2500 0.1149 0.0805 1.0000\n V V2 1.0000 0.2500 0.3154 0.5431 1.0000\n V V3 1.0000 0.2500 0.2663 0.8098 1.0000\n V V4 1.0000 0.7500 0.7337 0.1902 1.0000\n V V5 1.0000 0.7500 0.6846 0.4569 1.0000\n V V6 1.0000 0.7500 0.8851 0.9195 1.0000\n O O1 1.0000 0.7500 0.0432 0.0713 1.0000\n O O2 1.0000 0.2500 0.2116 0.1855 1.0000\n O O3 1.0000 0.2500 0.1888 0.4517 1.0000\n O O4 1.0000 0.2500 0.1484 0.6786 1.0000\n O O5 1.0000 0.7500 0.1817 0.8274 1.0000\n O O6 1.0000 0.7500 0.5146 0.2755 1.0000\n O O7 1.0000 0.7500 0.3996 0.5424 1.0000\n O O8 1.0000 0.7500 0.6899 0.0476 1.0000\n O O9 1.0000 0.2500 0.3101 0.9524 1.0000\n O O10 1.0000 0.2500 0.6004 0.4576 1.0000\n O O11 1.0000 0.2500 0.4854 0.7245 1.0000\n O O12 1.0000 0.2500 0.8183 0.1726 1.0000\n O O13 1.0000 0.7500 0.8516 0.3214 1.0000\n O O14 1.0000 0.7500 0.8112 0.5483 1.0000\n O O15 1.0000 0.7500 0.7884 0.8145 1.0000\n O O16 1.0000 0.2500 0.9568 0.9287 1.0000\n Yb Yb1 1.0000 0.6924 0.8120 0.5050 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 17 and 11 that are 4.5700 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_NaSb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSb3O8\n_chemical_formula_sum 'Na2 Sb6 O16'\n_cell_volume 284.3982\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 -0.0000 0.0000 1\n Na Na1 1 0.5000 -0.0000 0.5000 1\n Sb Sb2 1 0.5000 0.5000 0.0000 1\n Sb Sb3 1 0.0209 0.2412 0.2499 1\n Sb Sb4 1 0.5209 0.7588 0.2501 1\n Sb Sb5 1 0.0000 0.5000 0.5000 1\n Sb Sb6 1 0.4791 0.2412 0.7499 1\n Sb Sb7 1 0.9791 0.7588 0.7501 1\n O O8 1 0.2078 0.2970 0.0846 1\n O O9 1 0.3504 0.7658 0.0799 1\n O O10 1 0.7227 0.4822 0.1732 1\n O O11 1 0.7943 0.9984 0.1855 1\n O O12 1 0.2943 0.0016 0.3145 1\n O O13 1 0.2227 0.5178 0.3268 1\n O O14 1 0.8504 0.2342 0.4201 1\n O O15 1 0.7078 0.7030 0.4154 1\n O O16 1 0.2922 0.2970 0.5846 1\n O O17 1 0.1496 0.7658 0.5799 1\n O O18 1 0.7773 0.4822 0.6732 1\n O O19 1 0.7057 0.9984 0.6855 1\n O O20 1 0.2057 0.0016 0.8145 1\n O O21 1 0.2773 0.5178 0.8268 1\n O O22 1 0.6496 0.2342 0.9201 1\n O O23 1 0.7922 0.7030 0.9154 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Sb6O16Co\n_chemical_formula_sum \"Na2 Sb6 O16 Co1\"\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0209 0.2412 0.2499 1.0000\n Sb Sb3 1.0000 0.5209 0.7588 0.2501 1.0000\n Sb Sb4 1.0000 0.0000 0.5000 0.5000 1.0000\n Sb Sb5 1.0000 0.4791 0.2412 0.7499 1.0000\n Sb Sb6 1.0000 0.9791 0.7588 0.7501 1.0000\n O O1 1.0000 0.2078 0.2970 0.0846 1.0000\n O O2 1.0000 0.3504 0.7658 0.0799 1.0000\n O O3 1.0000 0.7227 0.4822 0.1732 1.0000\n O O4 1.0000 0.7943 0.9984 0.1855 1.0000\n O O5 1.0000 0.2943 0.0016 0.3145 1.0000\n O O6 1.0000 0.2227 0.5178 0.3268 1.0000\n O O7 1.0000 0.8504 0.2342 0.4201 1.0000\n O O8 1.0000 0.7078 0.7030 0.4154 1.0000\n O O9 1.0000 0.2922 0.2970 0.5846 1.0000\n O O10 1.0000 0.1496 0.7658 0.5799 1.0000\n O O11 1.0000 0.7773 0.4822 0.6732 1.0000\n O O12 1.0000 0.7057 0.9984 0.6855 1.0000\n O O13 1.0000 0.2057 0.0016 0.8145 1.0000\n O O14 1.0000 0.2773 0.5178 0.8268 1.0000\n O O15 1.0000 0.6496 0.2342 0.9201 1.0000\n O O16 1.0000 0.7922 0.7030 0.9154 1.0000\n Co Co1 1.0000 0.7160 0.9701 0.2334 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 1 and 17 that are 4.9700 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 261.5791\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9377 0.3271 0.1860 1\n Li Li1 1 0.0623 0.6729 0.8140 1\n Fe Fe2 1 0.7422 0.1879 0.9011 1\n Fe Fe3 1 0.2578 0.8121 0.0989 1\n P P4 1 0.2257 0.1771 0.7585 1\n P P5 1 0.3649 0.3664 0.3006 1\n P P6 1 0.6351 0.6336 0.6994 1\n P P7 1 0.7743 0.8229 0.2415 1\n O O8 1 0.9459 0.9730 0.2324 1\n O O9 1 0.3853 0.0689 0.8756 1\n O O10 1 0.4023 0.2568 0.5199 1\n O O11 1 0.1870 0.2588 0.2808 1\n O O12 1 0.0633 0.3540 0.8547 1\n O O13 1 0.6204 0.3455 0.1327 1\n O O14 1 0.6990 0.4033 0.6832 1\n O O15 1 0.3010 0.5967 0.3168 1\n O O16 1 0.3796 0.6545 0.8673 1\n O O17 1 0.9367 0.6460 0.1453 1\n O O18 1 0.8130 0.7412 0.7192 1\n O O19 1 0.5977 0.7432 0.4801 1\n O O20 1 0.6147 0.9311 0.1244 1\n O O21 1 0.0541 0.0270 0.7676 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O14Sg\n_chemical_formula_sum \"Li2 Fe2 P4 O14 Sg1\"\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9377 0.3271 0.1860 1.0000\n Li Li2 1.0000 0.0623 0.6729 0.8140 1.0000\n Fe Fe1 1.0000 0.7422 0.1879 0.9011 1.0000\n Fe Fe2 1.0000 0.2578 0.8121 0.0989 1.0000\n P P1 1.0000 0.2257 0.1771 0.7585 1.0000\n P P2 1.0000 0.3649 0.3664 0.3006 1.0000\n P P3 1.0000 0.6351 0.6336 0.6994 1.0000\n P P4 1.0000 0.7743 0.8229 0.2415 1.0000\n O O1 1.0000 0.9459 0.9730 0.2324 1.0000\n O O2 1.0000 0.3853 0.0689 0.8756 1.0000\n O O3 1.0000 0.4023 0.2568 0.5199 1.0000\n O O4 1.0000 0.1870 0.2588 0.2808 1.0000\n O O5 1.0000 0.0633 0.3540 0.8547 1.0000\n O O6 1.0000 0.6204 0.3455 0.1327 1.0000\n O O7 1.0000 0.6990 0.4033 0.6832 1.0000\n O O8 1.0000 0.3010 0.5967 0.3168 1.0000\n O O9 1.0000 0.3796 0.6545 0.8673 1.0000\n O O10 1.0000 0.9367 0.6460 0.1453 1.0000\n O O11 1.0000 0.8130 0.7412 0.7192 1.0000\n O O12 1.0000 0.5977 0.7432 0.4801 1.0000\n O O13 1.0000 0.6147 0.9311 0.1244 1.0000\n O O14 1.0000 0.0541 0.0270 0.7676 1.0000\n Sg Sg1 1.0000 0.8451 0.6488 0.2153 1.0000\n" + }, + { + "action_prompt": "Insert Zr between atoms at indices 6 and 7 that are 0.3800 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_LiCoNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoNiO4\n_chemical_formula_sum 'Li2 Co2 Ni2 O8'\n_cell_volume 134.8513\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.0000 0.5000 1\n O O6 1 0.2269 0.2049 0.4781 1\n O O7 1 0.2178 0.2515 0.9664 1\n O O8 1 0.7731 0.2512 0.9781 1\n O O9 1 0.7851 0.2515 0.5336 1\n O O10 1 0.2149 0.7485 0.4664 1\n O O11 1 0.2269 0.7488 0.0219 1\n O O12 1 0.7822 0.7485 0.0336 1\n O O13 1 0.7731 0.7951 0.5219 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co2Ni2O8Zr\n_chemical_formula_sum \"Li2 Co2 Ni2 O8 Zr1\"\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2269 0.2050 0.4781 1.0000\n O O2 1.0000 0.2178 0.2515 0.9664 1.0000\n O O3 1.0000 0.7731 0.2512 0.9781 1.0000\n O O4 1.0000 0.7851 0.2515 0.5336 1.0000\n O O5 1.0000 0.2149 0.7485 0.4664 1.0000\n O O6 1.0000 0.2269 0.7488 0.0219 1.0000\n O O7 1.0000 0.7822 0.7485 0.0336 1.0000\n O O8 1.0000 0.7731 0.7951 0.5219 1.0000\n Zr Zr1 1.0000 0.2256 0.2115 0.5465 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 1 and 14 that are 3.9800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Co(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co(SiO3)2\n_chemical_formula_sum 'Li8 Co4 Si8 O24'\n_cell_volume 507.3677\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3534 0.3338 0.3987 1\n Li Li1 1 0.3534 0.3338 0.8987 1\n Li Li2 1 0.6466 0.6662 0.1487 1\n Li Li3 1 0.6466 0.6662 0.6487 1\n Li Li4 1 0.1623 0.4872 0.1490 1\n Li Li5 1 0.1623 0.4872 0.6490 1\n Li Li6 1 0.8377 0.5128 0.3990 1\n Li Li7 1 0.8377 0.5128 0.8990 1\n Co Co8 1 0.2320 0.1476 0.6514 1\n Co Co9 1 0.7680 0.8524 0.9013 1\n Co Co10 1 0.2321 0.1476 0.1514 1\n Co Co11 1 0.7679 0.8524 0.4013 1\n Si Si12 1 0.8756 0.1762 0.3957 1\n Si Si13 1 0.8756 0.1762 0.8957 1\n Si Si14 1 0.1244 0.8239 0.1457 1\n Si Si15 1 0.1244 0.8238 0.6456 1\n Si Si16 1 0.6920 0.3397 0.1470 1\n Si Si17 1 0.6921 0.3397 0.6470 1\n Si Si18 1 0.3080 0.6603 0.3970 1\n Si Si19 1 0.3079 0.6603 0.8970 1\n O O20 1 0.7362 0.0423 0.3587 1\n O O21 1 0.7363 0.0423 0.8586 1\n O O22 1 0.2638 0.9577 0.1086 1\n O O23 1 0.2637 0.9577 0.6086 1\n O O24 1 0.1576 0.1867 0.3494 1\n O O25 1 0.1576 0.1867 0.8494 1\n O O26 1 0.8424 0.8133 0.0994 1\n O O27 1 0.8424 0.8133 0.5994 1\n O O28 1 0.8708 0.2161 0.0688 1\n O O29 1 0.8709 0.2161 0.5688 1\n O O30 1 0.1292 0.7839 0.3188 1\n O O31 1 0.1291 0.7839 0.8187 1\n O O32 1 0.7167 0.3151 0.3217 1\n O O33 1 0.7167 0.3151 0.8217 1\n O O34 1 0.2833 0.6849 0.0717 1\n O O35 1 0.2833 0.6849 0.5717 1\n O O36 1 0.4073 0.3223 0.1041 1\n O O37 1 0.4073 0.3222 0.6041 1\n O O38 1 0.5927 0.6777 0.3541 1\n O O39 1 0.5927 0.6778 0.8541 1\n O O40 1 0.8010 0.4857 0.1078 1\n O O41 1 0.8010 0.4857 0.6078 1\n O O42 1 0.1990 0.5143 0.3578 1\n O O43 1 0.1990 0.5143 0.8578 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Co4Si8O24Nb\n_chemical_formula_sum \"Li8 Co4 Si8 O24 Nb1\"\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3534 0.3338 0.3987 1.0000\n Li Li2 1.0000 0.3534 0.3338 0.8987 1.0000\n Li Li3 1.0000 0.6466 0.6662 0.1487 1.0000\n Li Li4 1.0000 0.6466 0.6662 0.6487 1.0000\n Li Li5 1.0000 0.1623 0.4872 0.1490 1.0000\n Li Li6 1.0000 0.1623 0.4872 0.6490 1.0000\n Li Li7 1.0000 0.8377 0.5128 0.3990 1.0000\n Li Li8 1.0000 0.8377 0.5128 0.8990 1.0000\n Co Co1 1.0000 0.2320 0.1476 0.6514 1.0000\n Co Co2 1.0000 0.7680 0.8524 0.9013 1.0000\n Co Co3 1.0000 0.2321 0.1476 0.1514 1.0000\n Co Co4 1.0000 0.7679 0.8524 0.4013 1.0000\n Si Si1 1.0000 0.8756 0.1762 0.3957 1.0000\n Si Si2 1.0000 0.8756 0.1762 0.8957 1.0000\n Si Si3 1.0000 0.1244 0.8239 0.1457 1.0000\n Si Si4 1.0000 0.1244 0.8238 0.6456 1.0000\n Si Si5 1.0000 0.6920 0.3397 0.1470 1.0000\n Si Si6 1.0000 0.6921 0.3397 0.6470 1.0000\n Si Si7 1.0000 0.3080 0.6603 0.3970 1.0000\n Si Si8 1.0000 0.3079 0.6603 0.8970 1.0000\n O O1 1.0000 0.7362 0.0423 0.3587 1.0000\n O O2 1.0000 0.7363 0.0423 0.8586 1.0000\n O O3 1.0000 0.2638 0.9577 0.1086 1.0000\n O O4 1.0000 0.2637 0.9577 0.6086 1.0000\n O O5 1.0000 0.1576 0.1867 0.3494 1.0000\n O O6 1.0000 0.1576 0.1867 0.8494 1.0000\n O O7 1.0000 0.8424 0.8133 0.0994 1.0000\n O O8 1.0000 0.8424 0.8133 0.5994 1.0000\n O O9 1.0000 0.8708 0.2161 0.0688 1.0000\n O O10 1.0000 0.8709 0.2161 0.5688 1.0000\n O O11 1.0000 0.1292 0.7839 0.3188 1.0000\n O O12 1.0000 0.1291 0.7839 0.8187 1.0000\n O O13 1.0000 0.7167 0.3151 0.3217 1.0000\n O O14 1.0000 0.7167 0.3151 0.8217 1.0000\n O O15 1.0000 0.2833 0.6849 0.0717 1.0000\n O O16 1.0000 0.2833 0.6849 0.5717 1.0000\n O O17 1.0000 0.4073 0.3223 0.1041 1.0000\n O O18 1.0000 0.4073 0.3222 0.6041 1.0000\n O O19 1.0000 0.5927 0.6777 0.3541 1.0000\n O O20 1.0000 0.5927 0.6778 0.8541 1.0000\n O O21 1.0000 0.8010 0.4857 0.1078 1.0000\n O O22 1.0000 0.8010 0.4857 0.6078 1.0000\n O O23 1.0000 0.1990 0.5143 0.3578 1.0000\n O O24 1.0000 0.1990 0.5143 0.8578 1.0000\n Nb Nb1 1.0000 0.2483 0.5587 0.5532 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 27 and 14 that are 0.6300 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2MnOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnOF3\n_chemical_formula_sum 'Li8 Mn4 O4 F12'\n_cell_volume 304.0226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 1.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.0000 1\n Li Li2 1 0.5000 1.0000 0.5000 1\n Li Li3 1 1.0000 0.5000 0.0000 1\n Li Li4 1 0.7172 0.3762 0.5000 1\n Li Li5 1 0.2172 0.8762 0.0000 1\n Li Li6 1 0.7827 0.1238 0.0000 1\n Li Li7 1 0.2827 0.6238 0.5000 1\n Mn Mn8 1 0.7504 0.7500 0.7497 1\n Mn Mn9 1 0.7499 0.7499 0.2501 1\n Mn Mn10 1 0.2505 0.2499 0.2501 1\n Mn Mn11 1 0.2495 0.2501 0.7498 1\n O O12 1 0.0567 0.2546 0.0000 1\n O O13 1 0.5566 0.7546 0.5000 1\n O O14 1 0.4433 0.2454 0.5000 1\n O O15 1 0.9433 0.7454 0.0000 1\n F F16 1 0.5131 0.2587 0.0000 1\n F F17 1 0.0131 0.7587 0.5000 1\n F F18 1 0.9869 0.2414 0.5000 1\n F F19 1 0.4869 0.7414 0.0000 1\n F F20 1 0.2539 0.4859 0.7620 1\n F F21 1 0.7539 0.9858 0.2620 1\n F F22 1 0.2539 0.4859 0.2381 1\n F F23 1 0.7539 0.9859 0.7380 1\n F F24 1 0.2461 0.0141 0.2620 1\n F F25 1 0.7461 0.5142 0.7620 1\n F F26 1 0.2461 0.0142 0.7381 1\n F F27 1 0.7461 0.5142 0.2381 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn4O4F12As\n_chemical_formula_sum \"Li8 Mn4 O4 F12 As1\"\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 1.0000 0.5000 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li3 1.0000 0.5000 1.0000 0.5000 1.0000\n Li Li4 1.0000 1.0000 0.5000 0.0000 1.0000\n Li Li5 1.0000 0.7172 0.3762 0.5000 1.0000\n Li Li6 1.0000 0.2172 0.8762 0.0000 1.0000\n Li Li7 1.0000 0.7827 0.1238 0.0000 1.0000\n Li Li8 1.0000 0.2827 0.6238 0.5000 1.0000\n Mn Mn1 1.0000 0.7504 0.7500 0.7497 1.0000\n Mn Mn2 1.0000 0.7499 0.7499 0.2501 1.0000\n Mn Mn3 1.0000 0.2505 0.2499 0.2501 1.0000\n Mn Mn4 1.0000 0.2495 0.2501 0.7498 1.0000\n O O1 1.0000 0.0567 0.2546 0.0000 1.0000\n O O2 1.0000 0.5566 0.7546 0.5000 1.0000\n O O3 1.0000 0.4433 0.2454 0.5000 1.0000\n O O4 1.0000 0.9433 0.7454 1e-05 1.0000\n F F1 1.0000 0.5131 0.2587 9e-06 1.0000\n F F2 1.0000 0.0131 0.7587 0.5000 1.0000\n F F3 1.0000 0.9869 0.2413 0.5000 1.0000\n F F4 1.0000 0.4869 0.7414 8e-06 1.0000\n F F5 1.0000 0.2539 0.4859 0.7620 1.0000\n F F6 1.0000 0.7539 0.9858 0.2620 1.0000\n F F7 1.0000 0.2539 0.4859 0.2381 1.0000\n F F8 1.0000 0.7539 0.9859 0.7380 1.0000\n F F9 1.0000 0.2461 0.0141 0.2620 1.0000\n F F10 1.0000 0.7461 0.5142 0.7620 1.0000\n F F11 1.0000 0.2461 0.0142 0.7381 1.0000\n F F12 1.0000 0.7461 0.5142 0.2381 1.0000\n As As1 1.0000 0.6891 0.4635 0.2874 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 0 and 7 that are 0.5800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Bi2OF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2OF4\n_chemical_formula_sum 'Bi4 O2 F8'\n_cell_volume 201.7792\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1118 0.6772 0.5885 1\n Bi Bi1 1 0.6772 0.1118 0.0885 1\n Bi Bi2 1 0.3228 0.8882 0.9115 1\n Bi Bi3 1 0.8882 0.3228 0.4115 1\n O O4 1 0.9680 0.0320 0.7500 1\n O O5 1 0.0320 0.9680 0.2500 1\n F F6 1 0.2938 0.5529 0.9612 1\n F F7 1 0.5529 0.2938 0.4612 1\n F F8 1 0.7344 0.8357 0.8432 1\n F F9 1 0.8357 0.7344 0.3432 1\n F F10 1 0.1643 0.2656 0.6568 1\n F F11 1 0.2656 0.1643 0.1568 1\n F F12 1 0.4471 0.7062 0.5388 1\n F F13 1 0.7062 0.4471 0.0388 1\n", + "output": "data_image0\n_chemical_formula_structural Bi4O2F8La\n_chemical_formula_sum \"Bi4 O2 F8 La1\"\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1118 0.6772 0.5885 1.0000\n Bi Bi2 1.0000 0.6772 0.1118 0.0885 1.0000\n Bi Bi3 1.0000 0.3228 0.8882 0.9115 1.0000\n Bi Bi4 1.0000 0.8882 0.3228 0.4115 1.0000\n O O1 1.0000 0.9680 0.0320 0.7500 1.0000\n O O2 1.0000 0.0320 0.9680 0.2500 1.0000\n F F1 1.0000 0.2938 0.5529 0.9612 1.0000\n F F2 1.0000 0.5529 0.2938 0.4612 1.0000\n F F3 1.0000 0.7344 0.8357 0.8432 1.0000\n F F4 1.0000 0.8357 0.7344 0.3432 1.0000\n F F5 1.0000 0.1643 0.2656 0.6568 1.0000\n F F6 1.0000 0.2656 0.1643 0.1568 1.0000\n F F7 1.0000 0.4471 0.7062 0.5388 1.0000\n F F8 1.0000 0.7062 0.4471 0.0388 1.0000\n La La1 1.0000 0.2159 0.5867 0.5585 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 9 and 7 that are 3.2100 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Mn3O3F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3O3F5\n_chemical_formula_sum 'Li6 Mn6 O6 F10'\n_cell_volume 323.1268\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1787 0.5691 0.2121 1\n Li Li1 1 0.6783 0.0691 0.7121 1\n Li Li2 1 0.8766 0.6135 0.8602 1\n Li Li3 1 0.3767 0.1135 0.3602 1\n Li Li4 1 0.0138 0.0181 0.9906 1\n Li Li5 1 0.5137 0.5181 0.4906 1\n Mn Mn6 1 0.9367 0.3110 0.4377 1\n Mn Mn7 1 0.9239 0.3079 0.9432 1\n Mn Mn8 1 0.4238 0.8078 0.4432 1\n Mn Mn9 1 0.4366 0.8110 0.9377 1\n Mn Mn10 1 0.4409 0.3078 0.9432 1\n Mn Mn11 1 0.9408 0.8079 0.4432 1\n O O12 1 0.0752 0.2158 0.0662 1\n O O13 1 0.5744 0.7158 0.5662 1\n O O14 1 0.7971 0.4069 0.8121 1\n O O15 1 0.2978 0.9069 0.3121 1\n O O16 1 0.5799 0.1991 0.0389 1\n O O17 1 0.0803 0.6991 0.5389 1\n F F18 1 0.2979 0.4242 0.8285 1\n F F19 1 0.7977 0.9242 0.3285 1\n F F20 1 0.5530 0.6804 0.0685 1\n F F21 1 0.0526 0.1809 0.5691 1\n F F22 1 0.0592 0.6809 0.0691 1\n F F23 1 0.5589 0.1804 0.5684 1\n F F24 1 0.8292 0.4449 0.3021 1\n F F25 1 0.3289 0.9454 0.8027 1\n F F26 1 0.3138 0.4454 0.3027 1\n F F27 1 0.8135 0.9448 0.8021 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn6O6F10Ne\n_chemical_formula_sum \"Li6 Mn6 O6 F10 Ne1\"\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1787 0.5691 0.2121 1.0000\n Li Li2 1.0000 0.6783 0.0691 0.7121 1.0000\n Li Li3 1.0000 0.8766 0.6135 0.8602 1.0000\n Li Li4 1.0000 0.3767 0.1135 0.3602 1.0000\n Li Li5 1.0000 0.0138 0.0181 0.9906 1.0000\n Li Li6 1.0000 0.5137 0.5181 0.4906 1.0000\n Mn Mn1 1.0000 0.9367 0.3110 0.4377 1.0000\n Mn Mn2 1.0000 0.9239 0.3079 0.9432 1.0000\n Mn Mn3 1.0000 0.4238 0.8078 0.4432 1.0000\n Mn Mn4 1.0000 0.4366 0.8110 0.9377 1.0000\n Mn Mn5 1.0000 0.4409 0.3078 0.9432 1.0000\n Mn Mn6 1.0000 0.9408 0.8079 0.4432 1.0000\n O O1 1.0000 0.0752 0.2158 0.0662 1.0000\n O O2 1.0000 0.5744 0.7158 0.5662 1.0000\n O O3 1.0000 0.7971 0.4069 0.8121 1.0000\n O O4 1.0000 0.2978 0.9069 0.3121 1.0000\n O O5 1.0000 0.5799 0.1991 0.0389 1.0000\n O O6 1.0000 0.0803 0.6991 0.5389 1.0000\n F F1 1.0000 0.2979 0.4242 0.8285 1.0000\n F F2 1.0000 0.7977 0.9242 0.3285 1.0000\n F F3 1.0000 0.5530 0.6804 0.0685 1.0000\n F F4 1.0000 0.0526 0.1809 0.5691 1.0000\n F F5 1.0000 0.0592 0.6809 0.0691 1.0000\n F F6 1.0000 0.5589 0.1804 0.5684 1.0000\n F F7 1.0000 0.8292 0.4449 0.3021 1.0000\n F F8 1.0000 0.3289 0.9454 0.8027 1.0000\n F F9 1.0000 0.3138 0.4454 0.3027 1.0000\n F F10 1.0000 0.8135 0.9448 0.8021 1.0000\n Ne Ne1 1.0000 0.6707 0.5693 0.9403 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 13 and 3 that are 1.5600 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMn2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn2O2F3\n_chemical_formula_sum 'Li2 Mn4 O4 F6'\n_cell_volume 197.7078\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8311 0.3380 0.2500 1\n Li Li1 1 0.1689 0.6620 0.7500 1\n Mn Mn2 1 0.8440 0.3120 0.9419 1\n Mn Mn3 1 0.1560 0.6880 0.4419 1\n Mn Mn4 1 0.8440 0.3120 0.5581 1\n Mn Mn5 1 0.1560 0.6880 0.0581 1\n O O6 1 0.6916 0.6169 0.4430 1\n O O7 1 0.6916 0.6170 0.0570 1\n O O8 1 0.3084 0.3830 0.5570 1\n O O9 1 0.3084 0.3831 0.9431 1\n F F10 1 0.7506 0.4987 0.7500 1\n F F11 1 0.2494 0.5013 0.2500 1\n F F12 1 0.9719 0.0562 0.1203 1\n F F13 1 0.9719 0.0561 0.3797 1\n F F14 1 0.0281 0.9438 0.6203 1\n F F15 1 0.0281 0.9439 0.8797 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn4O4F6Cl\n_chemical_formula_sum \"Li2 Mn4 O4 F6 Cl1\"\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8311 0.3380 0.2500 1.0000\n Li Li2 1.0000 0.1689 0.6620 0.7500 1.0000\n Mn Mn1 1.0000 0.8440 0.3120 0.9419 1.0000\n Mn Mn2 1.0000 0.1560 0.6880 0.4419 1.0000\n Mn Mn3 1.0000 0.8440 0.3120 0.5581 1.0000\n Mn Mn4 1.0000 0.1560 0.6880 0.0581 1.0000\n O O1 1.0000 0.6916 0.6169 0.4431 1.0000\n O O2 1.0000 0.6916 0.6170 0.0570 1.0000\n O O3 1.0000 0.3084 0.3830 0.5570 1.0000\n O O4 1.0000 0.3084 0.3831 0.9431 1.0000\n F F1 1.0000 0.7506 0.4987 0.7500 1.0000\n F F2 1.0000 0.2494 0.5013 0.2500 1.0000\n F F3 1.0000 0.9719 0.0562 0.1203 1.0000\n F F4 1.0000 0.9719 0.0561 0.3797 1.0000\n F F5 1.0000 0.0281 0.9438 0.6203 1.0000\n F F6 1.0000 0.0281 0.9439 0.8797 1.0000\n Cl Cl1 1.0000 0.6280 0.3225 0.4060 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 16 and 0 that are 1.9600 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Ni5OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Ni5OF11\n_chemical_formula_sum 'Li3 Ni5 O1 F11'\n_cell_volume 211.6154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0195 0.5330 0.5005 1\n Li Li1 1 0.5037 0.2652 0.2586 1\n Li Li2 1 0.5280 0.7933 0.7674 1\n Ni Ni3 1 0.3088 0.7478 0.1491 1\n Ni Ni4 1 0.9828 0.9918 0.9967 1\n Ni Ni5 1 0.3133 0.2764 0.6477 1\n Ni Ni6 1 0.8100 0.0144 0.4072 1\n Ni Ni7 1 0.7783 0.5105 0.9035 1\n O O8 1 0.6027 0.7557 0.9572 1\n F F9 1 0.0875 0.8424 0.3488 1\n F F10 1 0.2040 0.3994 0.2992 1\n F F11 1 0.2158 0.9168 0.7894 1\n F F12 1 0.3872 0.1479 0.0434 1\n F F13 1 0.4096 0.6578 0.5390 1\n F F14 1 0.0815 0.3501 0.8518 1\n F F15 1 0.9039 0.5893 0.1047 1\n F F16 1 0.5855 0.2417 0.4522 1\n F F17 1 0.7104 0.0040 0.2068 1\n F F18 1 0.7044 0.4922 0.6989 1\n F F19 1 0.9131 0.0949 0.6026 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Ni5OF11Nh\n_chemical_formula_sum \"Li3 Ni5 O1 F11 Nh1\"\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0195 0.5330 0.5005 1.0000\n Li Li2 1.0000 0.5037 0.2652 0.2586 1.0000\n Li Li3 1.0000 0.5280 0.7933 0.7674 1.0000\n Ni Ni1 1.0000 0.3088 0.7478 0.1491 1.0000\n Ni Ni2 1.0000 0.9828 0.9918 0.9967 1.0000\n Ni Ni3 1.0000 0.3133 0.2764 0.6477 1.0000\n Ni Ni4 1.0000 0.8100 0.0144 0.4072 1.0000\n Ni Ni5 1.0000 0.7783 0.5105 0.9035 1.0000\n O O1 1.0000 0.6027 0.7557 0.9572 1.0000\n F F1 1.0000 0.0875 0.8424 0.3488 1.0000\n F F2 1.0000 0.2040 0.3994 0.2992 1.0000\n F F3 1.0000 0.2158 0.9168 0.7894 1.0000\n F F4 1.0000 0.3872 0.1479 0.0434 1.0000\n F F5 1.0000 0.4096 0.6578 0.5390 1.0000\n F F6 1.0000 0.0815 0.3501 0.8518 1.0000\n F F7 1.0000 0.9039 0.5893 0.1047 1.0000\n F F8 1.0000 0.5855 0.2417 0.4522 1.0000\n F F9 1.0000 0.7104 0.0040 0.2068 1.0000\n F F10 1.0000 0.7044 0.4922 0.6989 1.0000\n F F11 1.0000 0.9131 0.0949 0.6026 1.0000\n Nh Nh1 1.0000 0.2957 0.3909 0.4770 1.0000\n" + }, + { + "action_prompt": "Insert No between atoms at indices 7 and 0 that are 3.2800 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_CoAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAgO3\n_chemical_formula_sum 'Co2 Ag2 O6'\n_cell_volume 112.7199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.1631 0.1631 0.1631 1\n Co Co1 1 0.8369 0.8369 0.8369 1\n Ag Ag2 1 0.3623 0.3623 0.3623 1\n Ag Ag3 1 0.6377 0.6377 0.6377 1\n O O4 1 0.0392 0.8179 0.4409 1\n O O5 1 0.5592 0.9608 0.1821 1\n O O6 1 0.1821 0.5592 0.9607 1\n O O7 1 0.8179 0.4408 0.0393 1\n O O8 1 0.4408 0.0392 0.8179 1\n O O9 1 0.9608 0.1821 0.5591 1\n", + "output": "data_image0\n_chemical_formula_structural Co2Ag2O6No\n_chemical_formula_sum \"Co2 Ag2 O6 No1\"\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.1631 0.1631 0.1631 1.0000\n Co Co2 1.0000 0.8369 0.8369 0.8369 1.0000\n Ag Ag1 1.0000 0.3623 0.3623 0.3623 1.0000\n Ag Ag2 1.0000 0.6377 0.6377 0.6377 1.0000\n O O1 1.0000 0.0392 0.8179 0.4409 1.0000\n O O2 1.0000 0.5592 0.9608 0.1821 1.0000\n O O3 1.0000 0.1821 0.5592 0.9607 1.0000\n O O4 1.0000 0.8179 0.4408 0.0393 1.0000\n O O5 1.0000 0.4408 0.0392 0.8179 1.0000\n O O6 1.0000 0.9608 0.1821 0.5591 1.0000\n No No1 1.0000 0.3556 0.2448 0.1267 1.0000\n" + }, + { + "action_prompt": "Insert Ne between atoms at indices 6 and 14 that are 3.8600 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn2OF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2OF3\n_chemical_formula_sum 'Mn8 O4 F12'\n_cell_volume 329.0807\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.9999 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.4826 0.2348 0.7500 1\n Mn Mn3 1 0.5175 0.7652 0.2500 1\n Mn Mn4 1 1.0000 0.0000 0.0000 1\n Mn Mn5 1 0.0001 1.0000 0.5000 1\n Mn Mn6 1 0.9828 0.2652 0.2500 1\n Mn Mn7 1 0.0172 0.7348 0.7500 1\n O O8 1 0.8436 0.0747 0.2500 1\n O O9 1 0.3435 0.4253 0.7500 1\n O O10 1 0.6564 0.5747 0.2500 1\n O O11 1 0.1565 0.9253 0.7500 1\n F F12 1 0.7572 0.0877 0.7500 1\n F F13 1 0.2576 0.4121 0.2500 1\n F F14 1 0.7424 0.5879 0.7500 1\n F F15 1 0.2428 0.9123 0.2500 1\n F F16 1 0.2202 0.1613 0.9905 1\n F F17 1 0.2202 0.1614 0.5096 1\n F F18 1 0.7199 0.3385 0.4903 1\n F F19 1 0.7199 0.3385 0.0097 1\n F F20 1 0.2801 0.6615 0.9903 1\n F F21 1 0.2801 0.6615 0.5097 1\n F F22 1 0.7798 0.8387 0.4904 1\n F F23 1 0.7798 0.8387 0.0096 1\n", + "output": "data_image0\n_chemical_formula_structural Mn8O4F12Ne\n_chemical_formula_sum \"Mn8 O4 F12 Ne1\"\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.9999 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn3 1.0000 0.4826 0.2348 0.7500 1.0000\n Mn Mn4 1.0000 0.5175 0.7652 0.2500 1.0000\n Mn Mn5 1.0000 1.0000 0.0000 0.0000 1.0000\n Mn Mn6 1.0000 0.0001 1.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.9828 0.2652 0.2500 1.0000\n Mn Mn8 1.0000 0.0172 0.7348 0.7500 1.0000\n O O1 1.0000 0.8436 0.0747 0.2500 1.0000\n O O2 1.0000 0.3435 0.4253 0.7500 1.0000\n O O3 1.0000 0.6564 0.5747 0.2500 1.0000\n O O4 1.0000 0.1565 0.9253 0.7500 1.0000\n F F1 1.0000 0.7572 0.0877 0.7500 1.0000\n F F2 1.0000 0.2576 0.4121 0.2500 1.0000\n F F3 1.0000 0.7424 0.5879 0.7500 1.0000\n F F4 1.0000 0.2428 0.9123 0.2500 1.0000\n F F5 1.0000 0.2202 0.1613 0.9905 1.0000\n F F6 1.0000 0.2202 0.1614 0.5096 1.0000\n F F7 1.0000 0.7199 0.3385 0.4903 1.0000\n F F8 1.0000 0.7199 0.3385 0.0097 1.0000\n F F9 1.0000 0.2801 0.6615 0.9903 1.0000\n F F10 1.0000 0.2801 0.6615 0.5097 1.0000\n F F11 1.0000 0.7798 0.8387 0.4904 1.0000\n F F12 1.0000 0.7798 0.8387 0.0096 1.0000\n Ne Ne1 1.0000 0.7870 0.5281 0.6573 1.0000\n" + }, + { + "action_prompt": "Insert Fl between atoms at indices 17 and 3 that are 3.8300 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 247.6712\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0863 0.0863 0.7500 1\n Mn Mn1 1 0.9137 0.9137 0.2500 1\n V V2 1 0.2084 0.6110 0.7545 1\n V V3 1 0.3890 0.7916 0.2545 1\n V V4 1 0.6110 0.2084 0.7455 1\n V V5 1 0.7916 0.3890 0.2455 1\n O O6 1 0.0401 0.8054 0.6378 1\n O O7 1 0.0873 0.3818 0.7761 1\n O O8 1 0.1946 0.9599 0.1378 1\n O O9 1 0.3687 0.6457 0.5498 1\n O O10 1 0.3818 0.0873 0.7239 1\n O O11 1 0.3543 0.6313 0.0498 1\n O O12 1 0.6457 0.3687 0.9502 1\n O O13 1 0.6182 0.9127 0.2761 1\n O O14 1 0.6313 0.3543 0.4502 1\n O O15 1 0.8054 0.0401 0.8622 1\n O O16 1 0.9127 0.6182 0.2239 1\n O O17 1 0.9599 0.1946 0.3622 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2V4O12Fl\n_chemical_formula_sum \"Mn2 V4 O12 Fl1\"\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0863 0.0863 0.7500 1.0000\n Mn Mn2 1.0000 0.9137 0.9137 0.2500 1.0000\n V V1 1.0000 0.2084 0.6110 0.7545 1.0000\n V V2 1.0000 0.3890 0.7916 0.2545 1.0000\n V V3 1.0000 0.6110 0.2084 0.7455 1.0000\n V V4 1.0000 0.7916 0.3890 0.2455 1.0000\n O O1 1.0000 0.0401 0.8054 0.6378 1.0000\n O O2 1.0000 0.0873 0.3818 0.7761 1.0000\n O O3 1.0000 0.1946 0.9599 0.1378 1.0000\n O O4 1.0000 0.3687 0.6457 0.5498 1.0000\n O O5 1.0000 0.3818 0.0873 0.7239 1.0000\n O O6 1.0000 0.3543 0.6313 0.0498 1.0000\n O O7 1.0000 0.6457 0.3687 0.9502 1.0000\n O O8 1.0000 0.6182 0.9127 0.2761 1.0000\n O O9 1.0000 0.6313 0.3543 0.4502 1.0000\n O O10 1.0000 0.8054 0.0401 0.8622 1.0000\n O O11 1.0000 0.9127 0.6182 0.2239 1.0000\n O O12 1.0000 0.9599 0.1946 0.3622 1.0000\n Fl Fl1 1.0000 0.5756 0.5965 0.2897 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 2 and 9 that are 2.9400 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 116.8698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Ta Ta2 1 0.0000 0.0000 0.0000 1\n Ta Ta3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.0000 0.5000 1\n O O5 1 0.6839 0.1839 0.0000 1\n O O6 1 0.1839 0.3161 0.0000 1\n O O7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.8161 0.6839 0.0000 1\n O O9 1 0.3161 0.8161 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ta2O6Ca\n_chemical_formula_sum \"Li2 Ta2 O6 Ca1\"\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O2 1.0000 0.6839 0.1839 0.0000 1.0000\n O O3 1.0000 0.1839 0.3161 0.0000 1.0000\n O O4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O5 1.0000 0.8161 0.6839 0.0000 1.0000\n O O6 1.0000 0.3161 0.8161 0.0000 1.0000\n Ca Ca1 1.0000 0.1953 0.5041 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 21 and 17 that are 3.3600 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_CrNi3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi3(PO4)4\n_chemical_formula_sum 'Cr1 Ni3 P4 O16'\n_cell_volume 273.1912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.9690 0.7286 1\n Ni Ni1 1 0.0000 0.0392 0.2730 1\n Ni Ni2 1 0.0000 0.4576 0.7724 1\n Ni Ni3 1 0.5000 0.5413 0.2289 1\n P P4 1 0.5000 0.0923 0.4046 1\n P P5 1 0.5000 0.4009 0.9070 1\n P P6 1 0.0000 0.5914 0.0962 1\n P P7 1 0.0000 0.9178 0.5912 1\n O O8 1 0.5000 0.1664 0.5562 1\n O O9 1 0.2919 0.2404 0.3323 1\n O O10 1 0.7081 0.2404 0.3323 1\n O O11 1 0.0000 0.2341 0.6050 1\n O O12 1 0.0000 0.2721 0.1088 1\n O O13 1 0.2962 0.2464 0.8297 1\n O O14 1 0.7038 0.2464 0.8297 1\n O O15 1 0.5000 0.3329 0.0561 1\n O O16 1 0.0000 0.6624 0.9460 1\n O O17 1 0.7929 0.7405 0.1700 1\n O O18 1 0.2071 0.7405 0.1700 1\n O O19 1 0.5000 0.7175 0.8841 1\n O O20 1 0.5000 0.7738 0.3939 1\n O O21 1 0.7895 0.7764 0.6697 1\n O O22 1 0.2105 0.7764 0.6697 1\n O O23 1 0.0000 0.8237 0.4447 1\n", + "output": "data_image0\n_chemical_formula_structural CrNi3P4O17\n_chemical_formula_sum \"Cr1 Ni3 P4 O17\"\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.9690 0.7286 1.0000\n Ni Ni1 1.0000 0.0000 0.0392 0.2730 1.0000\n Ni Ni2 1.0000 0.0000 0.4576 0.7724 1.0000\n Ni Ni3 1.0000 0.5000 0.5413 0.2289 1.0000\n P P1 1.0000 0.5000 0.0923 0.4046 1.0000\n P P2 1.0000 0.5000 0.4009 0.9070 1.0000\n P P3 1.0000 0.0000 0.5914 0.0962 1.0000\n P P4 1.0000 0.0000 0.9178 0.5912 1.0000\n O O1 1.0000 0.5000 0.1664 0.5562 1.0000\n O O2 1.0000 0.2919 0.2404 0.3323 1.0000\n O O3 1.0000 0.7081 0.2404 0.3323 1.0000\n O O4 1.0000 0.0000 0.2341 0.6050 1.0000\n O O5 1.0000 0.0000 0.2721 0.1088 1.0000\n O O6 1.0000 0.2962 0.2464 0.8297 1.0000\n O O7 1.0000 0.7038 0.2464 0.8297 1.0000\n O O8 1.0000 0.5000 0.3329 0.0561 1.0000\n O O9 1.0000 0.0000 0.6624 0.9460 1.0000\n O O10 1.0000 0.7929 0.7405 0.1700 1.0000\n O O11 1.0000 0.2071 0.7405 0.1700 1.0000\n O O12 1.0000 0.5000 0.7175 0.8841 1.0000\n O O13 1.0000 0.5000 0.7738 0.3939 1.0000\n O O14 1.0000 0.7895 0.7764 0.6697 1.0000\n O O15 1.0000 0.2105 0.7764 0.6697 1.0000\n O O16 1.0000 0.0000 0.8237 0.4447 1.0000\n O O17 1.0000 0.7918 0.7521 0.3314 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 6 and 4 that are 0.7000 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SnO3\n_chemical_formula_sum 'Na4 Sn2 O6'\n_cell_volume 143.5131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.4995 0.0008 1\n Na Na1 1 0.1845 0.1845 0.3425 1\n Na Na2 1 0.8185 0.8159 0.6599 1\n Na Na3 1 0.0016 0.5001 0.0015 1\n Sn Sn4 1 0.3362 0.8345 0.6685 1\n Sn Sn5 1 0.6670 0.1653 0.3340 1\n O O6 1 0.3346 0.1327 0.7745 1\n O O7 1 0.6685 0.8670 0.2279 1\n O O8 1 0.1977 0.4997 0.4922 1\n O O9 1 0.0689 0.8673 0.1417 1\n O O10 1 0.9342 0.1327 0.8607 1\n O O11 1 0.8055 0.5001 0.5103 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Sn2O6Eu\n_chemical_formula_sum \"Na4 Sn2 O6 Eu1\"\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.4995 0.0008 1.0000\n Na Na2 1.0000 0.1845 0.1845 0.3425 1.0000\n Na Na3 1.0000 0.8185 0.8159 0.6599 1.0000\n Na Na4 1.0000 0.0016 0.5001 0.0015 1.0000\n Sn Sn1 1.0000 0.3362 0.8345 0.6685 1.0000\n Sn Sn2 1.0000 0.6670 0.1653 0.3340 1.0000\n O O1 1.0000 0.3346 0.1327 0.7745 1.0000\n O O2 1.0000 0.6685 0.8670 0.2279 1.0000\n O O3 1.0000 0.1977 0.4997 0.4922 1.0000\n O O4 1.0000 0.0689 0.8673 0.1417 1.0000\n O O5 1.0000 0.9342 0.1327 0.8607 1.0000\n O O6 1.0000 0.8055 0.5001 0.5103 1.0000\n Eu Eu1 1.0000 0.3349 0.2576 0.7557 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 2 and 8 that are 0.6400 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_La2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2S2O\n_chemical_formula_sum 'La8 S8 O4'\n_cell_volume 465.0315\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.2086 0.0387 1\n La La1 1 0.7500 0.7592 0.1730 1\n La La2 1 0.2500 0.2592 0.3270 1\n La La3 1 0.2500 0.7086 0.4613 1\n La La4 1 0.7500 0.2914 0.5387 1\n La La5 1 0.7500 0.7408 0.6730 1\n La La6 1 0.2500 0.2408 0.8270 1\n La La7 1 0.2500 0.7914 0.9613 1\n S S8 1 0.2500 0.5142 0.1066 1\n S S9 1 0.2500 0.0421 0.1737 1\n S S10 1 0.7500 0.5421 0.3263 1\n S S11 1 0.7500 0.0142 0.3934 1\n S S12 1 0.2500 0.9858 0.6066 1\n S S13 1 0.2500 0.4579 0.6737 1\n S S14 1 0.7500 0.9579 0.8263 1\n S S15 1 0.7500 0.4858 0.8934 1\n O O16 1 0.7500 0.8666 0.0331 1\n O O17 1 0.2500 0.3666 0.4669 1\n O O18 1 0.7500 0.6334 0.5331 1\n O O19 1 0.2500 0.1334 0.9669 1\n", + "output": "data_image0\n_chemical_formula_structural La8S8O4Es\n_chemical_formula_sum \"La8 S8 O4 Es1\"\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.2086 0.0387 1.0000\n La La2 1.0000 0.7500 0.7592 0.1730 1.0000\n La La3 1.0000 0.2500 0.2592 0.3270 1.0000\n La La4 1.0000 0.2500 0.7086 0.4613 1.0000\n La La5 1.0000 0.7500 0.2914 0.5387 1.0000\n La La6 1.0000 0.7500 0.7408 0.6730 1.0000\n La La7 1.0000 0.2500 0.2408 0.8270 1.0000\n La La8 1.0000 0.2500 0.7914 0.9613 1.0000\n S S1 1.0000 0.2500 0.5142 0.1066 1.0000\n S S2 1.0000 0.2500 0.0421 0.1737 1.0000\n S S3 1.0000 0.7500 0.5421 0.3263 1.0000\n S S4 1.0000 0.7500 0.0142 0.3934 1.0000\n S S5 1.0000 0.2500 0.9858 0.6066 1.0000\n S S6 1.0000 0.2500 0.4579 0.6737 1.0000\n S S7 1.0000 0.7500 0.9579 0.8263 1.0000\n S S8 1.0000 0.7500 0.4858 0.8934 1.0000\n O O1 1.0000 0.7500 0.8666 0.0331 1.0000\n O O2 1.0000 0.2500 0.3666 0.4669 1.0000\n O O3 1.0000 0.7500 0.6334 0.5331 1.0000\n O O4 1.0000 0.2500 0.1334 0.9669 1.0000\n Es Es1 1.0000 0.2500 0.3006 0.2912 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 5 and 1 that are 1.0300 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_MnSb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSb3(PO4)4\n_chemical_formula_sum 'Mn1 Sb3 P4 O16'\n_cell_volume 344.2987\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.9306 0.7205 1\n Sb Sb1 1 0.0000 0.0611 0.2818 1\n Sb Sb2 1 0.0000 0.4443 0.7863 1\n Sb Sb3 1 0.5000 0.5450 0.2162 1\n P P4 1 0.5000 0.1008 0.4095 1\n P P5 1 0.5000 0.3836 0.8958 1\n P P6 1 0.0000 0.6338 0.0906 1\n P P7 1 0.0000 0.8846 0.6042 1\n O O8 1 0.5000 0.1613 0.5529 1\n O O9 1 0.3221 0.2473 0.3325 1\n O O10 1 0.6779 0.2473 0.3325 1\n O O11 1 0.0000 0.1929 0.6159 1\n O O12 1 0.0000 0.3282 0.0987 1\n O O13 1 0.3172 0.2535 0.8223 1\n O O14 1 0.6828 0.2535 0.8223 1\n O O15 1 0.5000 0.2931 0.0408 1\n O O16 1 0.0000 0.7304 0.9471 1\n O O17 1 0.8216 0.7625 0.1697 1\n O O18 1 0.1784 0.7625 0.1697 1\n O O19 1 0.5000 0.6873 0.8812 1\n O O20 1 0.5000 0.7976 0.3887 1\n O O21 1 0.8205 0.7449 0.6800 1\n O O22 1 0.1795 0.7449 0.6800 1\n O O23 1 0.0000 0.8091 0.4608 1\n", + "output": "data_image0\n_chemical_formula_structural MnSb3P4O16V\n_chemical_formula_sum \"Mn1 Sb3 P4 O16 V1\"\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.9306 0.7205 1.0000\n Sb Sb1 1.0000 0.0000 0.0611 0.2818 1.0000\n Sb Sb2 1.0000 0.0000 0.4443 0.7863 1.0000\n Sb Sb3 1.0000 0.5000 0.5450 0.2162 1.0000\n P P1 1.0000 0.5000 0.1008 0.4095 1.0000\n P P2 1.0000 0.5000 0.3836 0.8958 1.0000\n P P3 1.0000 0.0000 0.6338 0.0906 1.0000\n P P4 1.0000 0.0000 0.8846 0.6042 1.0000\n O O1 1.0000 0.5000 0.1613 0.5529 1.0000\n O O2 1.0000 0.3221 0.2473 0.3325 1.0000\n O O3 1.0000 0.6779 0.2473 0.3325 1.0000\n O O4 1.0000 0.0000 0.1929 0.6159 1.0000\n O O5 1.0000 0.0000 0.3282 0.0987 1.0000\n O O6 1.0000 0.3172 0.2535 0.8223 1.0000\n O O7 1.0000 0.6828 0.2535 0.8223 1.0000\n O O8 1.0000 0.5000 0.2931 0.0408 1.0000\n O O9 1.0000 0.0000 0.7304 0.9471 1.0000\n O O10 1.0000 0.8216 0.7625 0.1697 1.0000\n O O11 1.0000 0.1784 0.7625 0.1697 1.0000\n O O12 1.0000 0.5000 0.6873 0.8812 1.0000\n O O13 1.0000 0.5000 0.7976 0.3887 1.0000\n O O14 1.0000 0.8205 0.7449 0.6800 1.0000\n O O15 1.0000 0.1795 0.7449 0.6800 1.0000\n O O16 1.0000 0.0000 0.8091 0.4608 1.0000\n V V1 1.0000 0.4300 0.3385 0.8098 1.0000\n" + }, + { + "action_prompt": "Insert N between atoms at indices 15 and 0 that are 3.4000 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe6OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6OF11\n_chemical_formula_sum 'Fe6 O1 F11'\n_cell_volume 227.5776\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.6596 0.6420 0.8473 1\n Fe Fe1 1 0.3352 0.3264 0.6689 1\n Fe Fe2 1 0.6736 0.6648 0.3311 1\n Fe Fe3 1 0.3580 0.3404 0.1527 1\n Fe Fe4 1 0.0023 0.9977 0.5000 1\n Fe Fe5 1 0.9788 0.0212 0.0000 1\n O O6 1 0.6908 0.3092 0.0000 1\n F F7 1 0.6313 0.0163 0.6749 1\n F F8 1 0.9837 0.3687 0.3251 1\n F F9 1 0.9054 0.8953 0.3051 1\n F F10 1 0.2365 0.2386 0.9692 1\n F F11 1 0.5635 0.5698 0.6333 1\n F F12 1 0.7614 0.7635 0.0308 1\n F F13 1 0.4302 0.4365 0.3667 1\n F F14 1 0.1047 0.0946 0.6949 1\n F F15 1 0.3758 0.9768 0.3264 1\n F F16 1 0.0232 0.6242 0.6736 1\n F F17 1 0.2859 0.7141 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe6OF11N\n_chemical_formula_sum \"Fe6 O1 F11 N1\"\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.6596 0.6420 0.8473 1.0000\n Fe Fe2 1.0000 0.3352 0.3264 0.6689 1.0000\n Fe Fe3 1.0000 0.6736 0.6648 0.3311 1.0000\n Fe Fe4 1.0000 0.3580 0.3404 0.1527 1.0000\n Fe Fe5 1.0000 0.0023 0.9977 0.5000 1.0000\n Fe Fe6 1.0000 0.9788 0.0212 0.0000 1.0000\n O O1 1.0000 0.6908 0.3092 0.0000 1.0000\n F F1 1.0000 0.6313 0.0163 0.6749 1.0000\n F F2 1.0000 0.9837 0.3687 0.3251 1.0000\n F F3 1.0000 0.9054 0.8953 0.3051 1.0000\n F F4 1.0000 0.2365 0.2386 0.9692 1.0000\n F F5 1.0000 0.5635 0.5698 0.6333 1.0000\n F F6 1.0000 0.7614 0.7635 0.0308 1.0000\n F F7 1.0000 0.4302 0.4365 0.3667 1.0000\n F F8 1.0000 0.1047 0.0946 0.6949 1.0000\n F F9 1.0000 0.3758 0.9768 0.3264 1.0000\n F F10 1.0000 0.0232 0.6242 0.6736 1.0000\n F F11 1.0000 0.2859 0.7141 0.0000 1.0000\n N N1 1.0000 0.5944 0.7189 0.7276 1.0000\n" + }, + { + "action_prompt": "Insert O between atoms at indices 12 and 3 that are 3.5100 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_V4(OF3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4(OF3)3\n_chemical_formula_sum 'V4 O3 F9'\n_cell_volume 199.4420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.7530 0.4987 0.2512 1\n V V1 1 0.4636 0.0125 0.5016 1\n V V2 1 0.2633 0.5203 0.7454 1\n V V3 1 0.0372 0.9840 0.0026 1\n O O4 1 0.4002 0.7502 0.0860 1\n O O5 1 0.3976 0.7518 0.6663 1\n O O6 1 0.1017 0.2530 0.4125 1\n F F7 1 0.8990 0.7722 0.1702 1\n F F8 1 0.9120 0.7333 0.5800 1\n F F9 1 0.9663 0.2689 0.1176 1\n F F10 1 0.5310 0.7388 0.3780 1\n F F11 1 0.6070 0.2271 0.3329 1\n F F12 1 0.5810 0.2520 0.9248 1\n F F13 1 0.4891 0.2344 0.6322 1\n F F14 1 0.0142 0.7522 0.8750 1\n F F15 1 0.0839 0.2505 0.8238 1\n", + "output": "data_image0\n_chemical_formula_structural V4O3F9O\n_chemical_formula_sum \"V4 O4 F9\"\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.7530 0.4987 0.2512 1.0000\n V V2 1.0000 0.4636 0.0125 0.5016 1.0000\n V V3 1.0000 0.2633 0.5203 0.7454 1.0000\n V V4 1.0000 0.0372 0.9840 0.0026 1.0000\n O O1 1.0000 0.4002 0.7502 0.0860 1.0000\n O O2 1.0000 0.3976 0.7518 0.6663 1.0000\n O O3 1.0000 0.1017 0.2530 0.4125 1.0000\n F F1 1.0000 0.8990 0.7722 0.1702 1.0000\n F F2 1.0000 0.9120 0.7333 0.5800 1.0000\n F F3 1.0000 0.9663 0.2689 0.1176 1.0000\n F F4 1.0000 0.5310 0.7388 0.3780 1.0000\n F F5 1.0000 0.6070 0.2271 0.3329 1.0000\n F F6 1.0000 0.5810 0.2520 0.9248 1.0000\n F F7 1.0000 0.4891 0.2344 0.6322 1.0000\n F F8 1.0000 0.0142 0.7522 0.8750 1.0000\n F F9 1.0000 0.0839 0.2505 0.8238 1.0000\n O O4 1.0000 0.3392 0.5776 0.5147 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 18 and 15 that are 5.4500 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Y2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2TeO6\n_chemical_formula_sum 'Y6 Te3 O18'\n_cell_volume 367.9628\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.6175 1.0000 1\n Y Y1 1 0.0000 0.2807 0.5000 1\n Y Y2 1 0.3824 0.3824 -0.0000 1\n Y Y3 1 0.2807 0.0000 0.5000 1\n Y Y4 1 0.7193 0.7193 0.5000 1\n Y Y5 1 0.6176 0.0000 0.0000 1\n Te Te6 1 0.3333 0.6667 0.4969 1\n Te Te7 1 0.0000 0.0000 0.0000 1\n Te Te8 1 0.6667 0.3333 0.5031 1\n O O9 1 0.0764 0.8775 0.7890 1\n O O10 1 0.2266 0.7614 0.2833 1\n O O11 1 0.1338 0.5441 0.7093 1\n O O12 1 0.4103 0.8662 0.7093 1\n O O13 1 0.2386 0.4652 0.2833 1\n O O14 1 0.1225 0.1989 0.7890 1\n O O15 1 0.1989 0.1225 0.2110 1\n O O16 1 0.5348 0.7734 0.2833 1\n O O17 1 0.4558 0.5897 0.7093 1\n O O18 1 0.8011 0.9236 0.7890 1\n O O19 1 0.4652 0.2386 0.7167 1\n O O20 1 0.5897 0.4559 0.2907 1\n O O21 1 0.5441 0.1338 0.2907 1\n O O22 1 0.7734 0.5348 0.7167 1\n O O23 1 0.9236 0.8011 0.2110 1\n O O24 1 0.7614 0.2266 0.7167 1\n O O25 1 0.8662 0.4103 0.2907 1\n O O26 1 0.8775 0.0764 0.2110 1\n", + "output": "data_image0\n_chemical_formula_structural Y6Te3O18Fr\n_chemical_formula_sum \"Y6 Te3 O18 Fr1\"\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.6175 1.0000 1.0000\n Y Y2 1.0000 0.0000 0.2807 0.5000 1.0000\n Y Y3 1.0000 0.3824 0.3824 1.0000 1.0000\n Y Y4 1.0000 0.2807 0.0000 0.5000 1.0000\n Y Y5 1.0000 0.7193 0.7193 0.5000 1.0000\n Y Y6 1.0000 0.6176 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.3333 0.6667 0.4969 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.5031 1.0000\n O O1 1.0000 0.0764 0.8775 0.7890 1.0000\n O O2 1.0000 0.2266 0.7614 0.2833 1.0000\n O O3 1.0000 0.1338 0.5441 0.7093 1.0000\n O O4 1.0000 0.4103 0.8662 0.7093 1.0000\n O O5 1.0000 0.2386 0.4652 0.2833 1.0000\n O O6 1.0000 0.1225 0.1989 0.7890 1.0000\n O O7 1.0000 0.1989 0.1225 0.2110 1.0000\n O O8 1.0000 0.5348 0.7734 0.2833 1.0000\n O O9 1.0000 0.4558 0.5897 0.7093 1.0000\n O O10 1.0000 0.8011 0.9236 0.7890 1.0000\n O O11 1.0000 0.4652 0.2386 0.7167 1.0000\n O O12 1.0000 0.5897 0.4559 0.2907 1.0000\n O O13 1.0000 0.5441 0.1338 0.2907 1.0000\n O O14 1.0000 0.7734 0.5348 0.7167 1.0000\n O O15 1.0000 0.9236 0.8011 0.2110 1.0000\n O O16 1.0000 0.7614 0.2266 0.7167 1.0000\n O O17 1.0000 0.8662 0.4103 0.2907 1.0000\n O O18 1.0000 0.8775 0.0764 0.2110 1.0000\n Fr Fr1 1.0000 0.3450 0.3168 0.3512 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 7 and 0 that are 2.1200 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Li7(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7(CoO3)2\n_chemical_formula_sum 'Li7 Co2 O6'\n_cell_volume 146.1861\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8559 0.4632 0.1493 1\n Li Li1 1 0.8802 0.9897 0.8116 1\n Li Li2 1 0.4926 0.8355 0.0597 1\n Li Li3 1 0.3990 0.2720 0.8386 1\n Li Li4 1 0.0360 0.9373 0.3750 1\n Li Li5 1 0.1852 0.2183 0.1747 1\n Li Li6 1 0.1021 0.5731 0.8292 1\n Co Co7 1 0.3809 0.6972 0.4994 1\n Co Co8 1 0.6880 0.3261 0.4984 1\n O O9 1 0.8136 0.0927 0.1859 1\n O O10 1 0.7691 0.3567 0.8080 1\n O O11 1 0.7518 0.6930 0.4889 1\n O O12 1 0.3138 0.2951 0.5112 1\n O O13 1 0.2358 0.5904 0.1558 1\n O O14 1 0.2588 0.9280 0.8405 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Co2O6Br\n_chemical_formula_sum \"Li7 Co2 O6 Br1\"\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8559 0.4632 0.1493 1.0000\n Li Li2 1.0000 0.8802 0.9897 0.8116 1.0000\n Li Li3 1.0000 0.4926 0.8355 0.0597 1.0000\n Li Li4 1.0000 0.3990 0.2720 0.8386 1.0000\n Li Li5 1.0000 0.0360 0.9373 0.3750 1.0000\n Li Li6 1.0000 0.1852 0.2183 0.1747 1.0000\n Li Li7 1.0000 0.1021 0.5731 0.8292 1.0000\n Co Co1 1.0000 0.3809 0.6972 0.4994 1.0000\n Co Co2 1.0000 0.6880 0.3261 0.4984 1.0000\n O O1 1.0000 0.8136 0.0927 0.1859 1.0000\n O O2 1.0000 0.7691 0.3567 0.8080 1.0000\n O O3 1.0000 0.7518 0.6930 0.4889 1.0000\n O O4 1.0000 0.3138 0.2951 0.5112 1.0000\n O O5 1.0000 0.2358 0.5904 0.1558 1.0000\n O O6 1.0000 0.2588 0.9280 0.8405 1.0000\n Br Br1 1.0000 0.6976 0.5412 0.2660 1.0000\n" + }, + { + "action_prompt": "Insert Ts between atoms at indices 3 and 9 that are 1.4400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnF4\n_chemical_formula_sum 'Li4 Mn2 F8'\n_cell_volume 159.4290\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3002 0.3790 0.1656 1\n Li Li1 1 0.0242 0.9758 0.5000 1\n Li Li2 1 0.0225 0.9775 0.0000 1\n Li Li3 1 0.6210 0.6998 0.8344 1\n Mn Mn4 1 0.4094 0.2864 0.6745 1\n Mn Mn5 1 0.7136 0.5906 0.3255 1\n F F6 1 0.3527 0.1055 0.9508 1\n F F7 1 0.1505 0.3015 0.4265 1\n F F8 1 0.2660 0.7124 0.7411 1\n F F9 1 0.7944 0.2639 0.7468 1\n F F10 1 0.7361 0.2056 0.2532 1\n F F11 1 0.2876 0.7340 0.2589 1\n F F12 1 0.6985 0.8495 0.5735 1\n F F13 1 0.8945 0.6473 0.0492 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn2F8Ts\n_chemical_formula_sum \"Li4 Mn2 F8 Ts1\"\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3002 0.3790 0.1656 1.0000\n Li Li2 1.0000 0.0242 0.9758 0.5000 1.0000\n Li Li3 1.0000 0.0225 0.9775 0.0000 1.0000\n Li Li4 1.0000 0.6210 0.6998 0.8344 1.0000\n Mn Mn1 1.0000 0.4094 0.2864 0.6745 1.0000\n Mn Mn2 1.0000 0.7136 0.5906 0.3255 1.0000\n F F1 1.0000 0.3527 0.1055 0.9508 1.0000\n F F2 1.0000 0.1505 0.3015 0.4265 1.0000\n F F3 1.0000 0.2660 0.7124 0.7411 1.0000\n F F4 1.0000 0.7944 0.2639 0.7468 1.0000\n F F5 1.0000 0.7361 0.2056 0.2532 1.0000\n F F6 1.0000 0.2876 0.7340 0.2589 1.0000\n F F7 1.0000 0.6985 0.8495 0.5735 1.0000\n F F8 1.0000 0.8945 0.6473 0.0492 1.0000\n Ts Ts1 1.0000 0.7372 0.4077 0.7757 1.0000\n" + }, + { + "action_prompt": "Insert V between atoms at indices 8 and 5 that are 1.9000 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3CoO3\n_chemical_formula_sum 'Li6 Co2 O6'\n_cell_volume 141.0802\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9144 0.4738 0.2017 1\n Li Li1 1 0.8721 0.9932 0.7913 1\n Li Li2 1 0.5547 0.7349 0.9907 1\n Li Li3 1 0.4453 0.2651 0.0093 1\n Li Li4 1 0.1279 0.0068 0.2087 1\n Li Li5 1 0.0856 0.5262 0.7983 1\n Co Co6 1 0.6505 0.2880 0.5007 1\n Co Co7 1 0.3495 0.7120 0.4993 1\n O O8 1 0.7647 0.0674 0.1651 1\n O O9 1 0.7496 0.3590 0.8406 1\n O O10 1 0.7103 0.6555 0.5255 1\n O O11 1 0.2897 0.3445 0.4745 1\n O O12 1 0.2504 0.6410 0.1594 1\n O O13 1 0.2353 0.9326 0.8349 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Co2O6V\n_chemical_formula_sum \"Li6 Co2 O6 V1\"\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9144 0.4738 0.2017 1.0000\n Li Li2 1.0000 0.8721 0.9932 0.7913 1.0000\n Li Li3 1.0000 0.5547 0.7349 0.9907 1.0000\n Li Li4 1.0000 0.4453 0.2651 0.0093 1.0000\n Li Li5 1.0000 0.1279 0.0068 0.2087 1.0000\n Li Li6 1.0000 0.0856 0.5262 0.7983 1.0000\n Co Co1 1.0000 0.6505 0.2880 0.5007 1.0000\n Co Co2 1.0000 0.3495 0.7120 0.4993 1.0000\n O O1 1.0000 0.7647 0.0674 0.1651 1.0000\n O O2 1.0000 0.7496 0.3590 0.8406 1.0000\n O O3 1.0000 0.7103 0.6555 0.5255 1.0000\n O O4 1.0000 0.2897 0.3445 0.4745 1.0000\n O O5 1.0000 0.2504 0.6410 0.1594 1.0000\n O O6 1.0000 0.2353 0.9326 0.8349 1.0000\n V V1 1.0000 0.4979 0.2476 0.4138 1.0000\n" + }, + { + "action_prompt": "Insert Ag between atoms at indices 0 and 2 that are 2.7300 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum 'Fe6 O7 F5'\n_cell_volume 207.2284\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5114 0.8188 0.6672 1\n Fe Fe1 1 0.4601 0.4821 0.9939 1\n Fe Fe2 1 0.5544 0.1873 0.3323 1\n Fe Fe3 1 0.9804 0.3420 0.6738 1\n Fe Fe4 1 0.9843 0.6538 0.3320 1\n Fe Fe5 1 0.0214 0.0143 0.0007 1\n O O6 1 0.8146 0.3754 0.4452 1\n O O7 1 0.6972 0.2132 0.0920 1\n O O8 1 0.6816 0.5269 0.7785 1\n O O9 1 0.6969 0.8720 0.4373 1\n O O10 1 0.3040 0.4643 0.2268 1\n O O11 1 0.3030 0.7905 0.9004 1\n O O12 1 0.1871 0.2872 0.8868 1\n F F13 1 0.8046 0.0279 0.7646 1\n F F14 1 0.8121 0.7208 0.1001 1\n F F15 1 0.3015 0.1310 0.5653 1\n F F16 1 0.1887 0.9600 0.2369 1\n F F17 1 0.1968 0.6323 0.5662 1\n", + "output": "data_image0\n_chemical_formula_structural Fe6O7F5Ag\n_chemical_formula_sum \"Fe6 O7 F5 Ag1\"\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5114 0.8188 0.6672 1.0000\n Fe Fe2 1.0000 0.4601 0.4821 0.9939 1.0000\n Fe Fe3 1.0000 0.5544 0.1873 0.3323 1.0000\n Fe Fe4 1.0000 0.9804 0.3420 0.6738 1.0000\n Fe Fe5 1.0000 0.9843 0.6538 0.3320 1.0000\n Fe Fe6 1.0000 0.0214 0.0143 0.0007 1.0000\n O O1 1.0000 0.8146 0.3754 0.4452 1.0000\n O O2 1.0000 0.6972 0.2132 0.0920 1.0000\n O O3 1.0000 0.6816 0.5269 0.7785 1.0000\n O O4 1.0000 0.6969 0.8720 0.4373 1.0000\n O O5 1.0000 0.3040 0.4643 0.2268 1.0000\n O O6 1.0000 0.3030 0.7905 0.9004 1.0000\n O O7 1.0000 0.1871 0.2872 0.8868 1.0000\n F F1 1.0000 0.8046 0.0279 0.7646 1.0000\n F F2 1.0000 0.8121 0.7208 0.1001 1.0000\n F F3 1.0000 0.3015 0.1310 0.5653 1.0000\n F F4 1.0000 0.1887 0.9600 0.2369 1.0000\n F F5 1.0000 0.1968 0.6323 0.5662 1.0000\n Ag Ag1 1.0000 0.5370 0.4435 0.4682 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 19 and 17 that are 0.9200 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_CeFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeFeO3\n_chemical_formula_sum 'Ce4 Fe4 O12'\n_cell_volume 245.9248\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0247 0.4163 0.7500 1\n Ce Ce1 1 0.4753 0.9163 0.7500 1\n Ce Ce2 1 0.5247 0.0837 0.2500 1\n Ce Ce3 1 0.9753 0.5837 0.2500 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.0000 0.0000 0.5000 1\n Fe Fe6 1 0.5000 0.5000 0.0000 1\n Fe Fe7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.1359 0.9530 0.2500 1\n O O9 1 0.1820 0.6811 0.5681 1\n O O10 1 0.1820 0.6811 0.9319 1\n O O11 1 0.3180 0.1811 0.5681 1\n O O12 1 0.3180 0.1811 0.9319 1\n O O13 1 0.3641 0.4530 0.2500 1\n O O14 1 0.6359 0.5470 0.7500 1\n O O15 1 0.6820 0.8189 0.0681 1\n O O16 1 0.6820 0.8189 0.4319 1\n O O17 1 0.8180 0.3189 0.0681 1\n O O18 1 0.8180 0.3189 0.4319 1\n O O19 1 0.8641 0.0470 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4Fe4O12Lr\n_chemical_formula_sum \"Ce4 Fe4 O12 Lr1\"\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.0247 0.4163 0.7500 1.0000\n Ce Ce2 1.0000 0.4753 0.9163 0.7500 1.0000\n Ce Ce3 1.0000 0.5247 0.0837 0.2500 1.0000\n Ce Ce4 1.0000 0.9753 0.5837 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1359 0.9530 0.2500 1.0000\n O O2 1.0000 0.1820 0.6811 0.5681 1.0000\n O O3 1.0000 0.1820 0.6811 0.9319 1.0000\n O O4 1.0000 0.3180 0.1811 0.5681 1.0000\n O O5 1.0000 0.3180 0.1811 0.9319 1.0000\n O O6 1.0000 0.3641 0.4530 0.2500 1.0000\n O O7 1.0000 0.6359 0.5470 0.7500 1.0000\n O O8 1.0000 0.6820 0.8189 0.0681 1.0000\n O O9 1.0000 0.6820 0.8189 0.4319 1.0000\n O O10 1.0000 0.8180 0.3189 0.0681 1.0000\n O O11 1.0000 0.8180 0.3189 0.4319 1.0000\n O O12 1.0000 0.8641 0.0470 0.7500 1.0000\n Lr Lr1 1.0000 0.8565 0.0920 0.6372 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 1 and 19 that are 1.3500 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Sr3WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WO6\n_chemical_formula_sum 'Sr6 W2 O12'\n_cell_volume 321.8498\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0644 0.2533 0.5628 1\n Sr Sr1 1 0.4372 0.9356 0.7467 1\n Sr Sr2 1 0.7467 0.4372 0.9356 1\n Sr Sr3 1 0.2533 0.5628 0.0644 1\n Sr Sr4 1 0.5628 0.0644 0.2533 1\n Sr Sr5 1 0.9356 0.7467 0.4372 1\n W W6 1 0.5000 0.5000 0.5000 1\n W W7 1 0.0000 -0.0000 -0.0000 1\n O O8 1 0.0675 0.2695 0.9418 1\n O O9 1 0.0582 0.9325 0.7305 1\n O O10 1 0.4534 0.5729 0.7698 1\n O O11 1 0.7305 0.0582 0.9325 1\n O O12 1 0.2302 0.5466 0.4271 1\n O O13 1 0.4271 0.2302 0.5466 1\n O O14 1 0.5729 0.7698 0.4534 1\n O O15 1 0.7698 0.4534 0.5729 1\n O O16 1 0.2695 0.9418 0.0675 1\n O O17 1 0.5466 0.4271 0.2302 1\n O O18 1 0.9418 0.0675 0.2695 1\n O O19 1 0.9325 0.7305 0.0582 1\n", + "output": "data_image0\n_chemical_formula_structural Sr6W2O12H\n_chemical_formula_sum \"Sr6 W2 O12 H1\"\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0644 0.2533 0.5628 1.0000\n Sr Sr2 1.0000 0.4372 0.9356 0.7467 1.0000\n Sr Sr3 1.0000 0.7467 0.4372 0.9356 1.0000\n Sr Sr4 1.0000 0.2533 0.5628 0.0644 1.0000\n Sr Sr5 1.0000 0.5628 0.0644 0.2533 1.0000\n Sr Sr6 1.0000 0.9356 0.7467 0.4372 1.0000\n W W1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0675 0.2695 0.9418 1.0000\n O O2 1.0000 0.0582 0.9325 0.7305 1.0000\n O O3 1.0000 0.4534 0.5729 0.7698 1.0000\n O O4 1.0000 0.7305 0.0582 0.9325 1.0000\n O O5 1.0000 0.2302 0.5466 0.4271 1.0000\n O O6 1.0000 0.4271 0.2302 0.5466 1.0000\n O O7 1.0000 0.5729 0.7698 0.4534 1.0000\n O O8 1.0000 0.7698 0.4534 0.5729 1.0000\n O O9 1.0000 0.2695 0.9418 0.0675 1.0000\n O O10 1.0000 0.5466 0.4271 0.2302 1.0000\n O O11 1.0000 0.9418 0.0675 0.2695 1.0000\n O O12 1.0000 0.9325 0.7305 0.0582 1.0000\n H H1 1.0000 0.5475 0.8900 0.5934 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 13 and 18 that are 2.7700 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Eu2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Pb2O7\n_chemical_formula_sum 'Eu4 Pb4 O14'\n_cell_volume 316.0471\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.6250 0.6250 0.1250 1\n Eu Eu1 1 0.6250 0.6250 0.6250 1\n Eu Eu2 1 0.6250 0.1250 0.6250 1\n Eu Eu3 1 0.1250 0.6250 0.6250 1\n Pb Pb4 1 0.1250 0.1250 0.1250 1\n Pb Pb5 1 0.6250 0.1250 0.1250 1\n Pb Pb6 1 0.1250 0.6250 0.1250 1\n Pb Pb7 1 0.1250 0.1250 0.6250 1\n O O8 1 0.0310 0.4690 0.4690 1\n O O9 1 0.7809 0.7809 0.2191 1\n O O10 1 0.7810 0.2190 0.2190 1\n O O11 1 0.4690 0.0310 0.4690 1\n O O12 1 0.7500 0.7500 0.7500 1\n O O13 1 0.0309 0.0309 0.4691 1\n O O14 1 0.0310 0.4690 0.0310 1\n O O15 1 0.2190 0.7810 0.2190 1\n O O16 1 0.2191 0.2191 0.7809 1\n O O17 1 0.7810 0.2190 0.7810 1\n O O18 1 0.5000 0.5000 0.5000 1\n O O19 1 0.4690 0.0310 0.0310 1\n O O20 1 0.4691 0.4691 0.0309 1\n O O21 1 0.2190 0.7810 0.7810 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Pb4O14Mn\n_chemical_formula_sum \"Eu4 Pb4 O14 Mn1\"\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.6250 0.6250 0.1250 1.0000\n Eu Eu2 1.0000 0.6250 0.6250 0.6250 1.0000\n Eu Eu3 1.0000 0.6250 0.1250 0.6250 1.0000\n Eu Eu4 1.0000 0.1250 0.6250 0.6250 1.0000\n Pb Pb1 1.0000 0.1250 0.1250 0.1250 1.0000\n Pb Pb2 1.0000 0.6250 0.1250 0.1250 1.0000\n Pb Pb3 1.0000 0.1250 0.6250 0.1250 1.0000\n Pb Pb4 1.0000 0.1250 0.1250 0.6250 1.0000\n O O1 1.0000 0.0310 0.4690 0.4690 1.0000\n O O2 1.0000 0.7809 0.7809 0.2191 1.0000\n O O3 1.0000 0.7810 0.2190 0.2190 1.0000\n O O4 1.0000 0.4690 0.0310 0.4690 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n O O6 1.0000 0.0309 0.0309 0.4691 1.0000\n O O7 1.0000 0.0310 0.4690 0.0310 1.0000\n O O8 1.0000 0.2190 0.7810 0.2190 1.0000\n O O9 1.0000 0.2191 0.2191 0.7809 1.0000\n O O10 1.0000 0.7810 0.2190 0.7810 1.0000\n O O11 1.0000 0.5000 0.5000 0.5000 1.0000\n O O12 1.0000 0.4690 0.0310 0.0310 1.0000\n O O13 1.0000 0.4691 0.4691 0.0309 1.0000\n O O14 1.0000 0.2190 0.7810 0.7810 1.0000\n Mn Mn1 1.0000 0.2353 0.2353 0.4826 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 6 and 2 that are 0.2900 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3V2CoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V2CoO6\n_chemical_formula_sum 'Li3 V2 Co1 O6'\n_cell_volume 111.7297\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.6638 0.6638 0.6651 1\n Li Li2 1 0.3362 0.3362 0.3349 1\n V V3 1 0.6630 0.6630 0.1740 1\n V V4 1 0.3370 0.3370 0.8260 1\n Co Co5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1685 0.1685 0.3988 1\n O O7 1 0.8268 0.8268 0.0661 1\n O O8 1 0.8315 0.8315 0.6012 1\n O O9 1 0.4909 0.4909 0.7543 1\n O O10 1 0.5091 0.5091 0.2457 1\n O O11 1 0.1732 0.1732 0.9339 1\n", + "output": "data_image0\n_chemical_formula_structural Li3V2CoO6Sm\n_chemical_formula_sum \"Li3 V2 Co1 O6 Sm1\"\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.6638 0.6638 0.6651 1.0000\n Li Li3 1.0000 0.3362 0.3362 0.3349 1.0000\n V V1 1.0000 0.6630 0.6630 0.1740 1.0000\n V V2 1.0000 0.3370 0.3370 0.8260 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1685 0.1685 0.3988 1.0000\n O O2 1.0000 0.8268 0.8268 0.0661 1.0000\n O O3 1.0000 0.8315 0.8315 0.6012 1.0000\n O O4 1.0000 0.4909 0.4909 0.7543 1.0000\n O O5 1.0000 0.5091 0.5091 0.2457 1.0000\n O O6 1.0000 0.1732 0.1732 0.9339 1.0000\n Sm Sm1 1.0000 0.1918 0.1918 0.3899 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 20 and 28 that are 0.7200 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2CrP3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrP3O10\n_chemical_formula_sum 'Li4 Cr2 P6 O20'\n_cell_volume 392.4091\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7165 0.7424 0.9591 1\n Li Li1 1 0.7424 0.7165 0.4591 1\n Li Li2 1 0.2576 0.2835 0.5409 1\n Li Li3 1 0.2835 0.2576 0.0409 1\n Cr Cr4 1 0.3363 0.6637 0.7500 1\n Cr Cr5 1 0.6637 0.3363 0.2500 1\n P P6 1 0.8028 0.4332 0.8164 1\n P P7 1 0.4332 0.8028 0.3164 1\n P P8 1 0.9572 0.0428 0.7500 1\n P P9 1 0.0428 0.9572 0.2500 1\n P P10 1 0.5668 0.1972 0.6836 1\n P P11 1 0.1972 0.5668 0.1836 1\n O O12 1 0.9787 0.8076 0.8435 1\n O O13 1 0.8076 0.9787 0.3435 1\n O O14 1 0.5571 0.9824 0.8044 1\n O O15 1 0.7161 0.4662 0.9900 1\n O O16 1 0.6327 0.5948 0.7166 1\n O O17 1 0.9824 0.5571 0.3044 1\n O O18 1 0.8253 0.1826 0.8778 1\n O O19 1 0.4662 0.7161 0.4900 1\n O O20 1 0.5948 0.6327 0.2166 1\n O O21 1 0.8174 0.1747 0.6222 1\n O O22 1 0.1826 0.8253 0.3778 1\n O O23 1 0.4052 0.3673 0.7834 1\n O O24 1 0.5338 0.2839 0.5100 1\n O O25 1 0.1747 0.8174 0.1222 1\n O O26 1 0.0176 0.4429 0.6956 1\n O O27 1 0.3673 0.4052 0.2834 1\n O O28 1 0.2839 0.5338 0.0100 1\n O O29 1 0.4429 0.0176 0.1956 1\n O O30 1 0.1924 0.0213 0.6565 1\n O O31 1 0.0213 0.1924 0.1565 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr2P6O20Th\n_chemical_formula_sum \"Li4 Cr2 P6 O20 Th1\"\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7165 0.7424 0.9591 1.0000\n Li Li2 1.0000 0.7424 0.7165 0.4591 1.0000\n Li Li3 1.0000 0.2576 0.2835 0.5409 1.0000\n Li Li4 1.0000 0.2835 0.2576 0.0409 1.0000\n Cr Cr1 1.0000 0.3363 0.6637 0.7500 1.0000\n Cr Cr2 1.0000 0.6637 0.3363 0.2500 1.0000\n P P1 1.0000 0.8028 0.4332 0.8164 1.0000\n P P2 1.0000 0.4332 0.8028 0.3164 1.0000\n P P3 1.0000 0.9572 0.0428 0.7500 1.0000\n P P4 1.0000 0.0428 0.9572 0.2500 1.0000\n P P5 1.0000 0.5668 0.1972 0.6836 1.0000\n P P6 1.0000 0.1972 0.5668 0.1836 1.0000\n O O1 1.0000 0.9787 0.8076 0.8435 1.0000\n O O2 1.0000 0.8076 0.9787 0.3435 1.0000\n O O3 1.0000 0.5571 0.9824 0.8044 1.0000\n O O4 1.0000 0.7161 0.4662 0.9900 1.0000\n O O5 1.0000 0.6327 0.5948 0.7166 1.0000\n O O6 1.0000 0.9824 0.5571 0.3044 1.0000\n O O7 1.0000 0.8253 0.1826 0.8778 1.0000\n O O8 1.0000 0.4662 0.7161 0.4900 1.0000\n O O9 1.0000 0.5948 0.6327 0.2166 1.0000\n O O10 1.0000 0.8174 0.1747 0.6222 1.0000\n O O11 1.0000 0.1826 0.8253 0.3778 1.0000\n O O12 1.0000 0.4052 0.3673 0.7834 1.0000\n O O13 1.0000 0.5338 0.2839 0.5100 1.0000\n O O14 1.0000 0.1747 0.8174 0.1222 1.0000\n O O15 1.0000 0.0176 0.4429 0.6956 1.0000\n O O16 1.0000 0.3673 0.4052 0.2834 1.0000\n O O17 1.0000 0.2839 0.5338 0.0100 1.0000\n O O18 1.0000 0.4429 0.0176 0.1956 1.0000\n O O19 1.0000 0.1924 0.0213 0.6565 1.0000\n O O20 1.0000 0.0213 0.1924 0.1565 1.0000\n Th Th1 1.0000 0.5449 0.6168 0.1835 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 17 and 25 that are 7.7800 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_LiVPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO4\n_chemical_formula_sum 'Li8 V8 P8 O32'\n_cell_volume 638.6507\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8899 0.9189 0.9301 1\n Li Li1 1 0.6101 0.9189 0.4301 1\n Li Li2 1 0.3400 0.5418 0.6702 1\n Li Li3 1 0.1600 0.5418 0.1702 1\n Li Li4 1 0.8400 0.4582 0.8298 1\n Li Li5 1 0.6600 0.4582 0.3298 1\n Li Li6 1 0.3899 0.0811 0.5699 1\n Li Li7 1 0.1101 0.0811 0.0699 1\n V V8 1 0.0996 0.8684 0.7298 1\n V V9 1 0.4004 0.8684 0.2298 1\n V V10 1 0.6288 0.6690 0.9839 1\n V V11 1 0.8712 0.6690 0.4839 1\n V V12 1 0.1288 0.3310 0.5161 1\n V V13 1 0.3712 0.3310 0.0161 1\n V V14 1 0.5996 0.1316 0.7702 1\n V V15 1 0.9004 0.1316 0.2702 1\n P P16 1 0.3579 0.8810 0.9058 1\n P P17 1 0.1421 0.8810 0.4058 1\n P P18 1 0.6057 0.6223 0.6474 1\n P P19 1 0.8943 0.6223 0.1474 1\n P P20 1 0.1057 0.3777 0.8526 1\n P P21 1 0.3943 0.3777 0.3526 1\n P P22 1 0.8579 0.1190 0.5942 1\n P P23 1 0.6421 0.1190 0.0942 1\n O O24 1 0.2039 0.9601 0.5389 1\n O O25 1 0.9282 0.8973 0.6443 1\n O O26 1 0.2961 0.9601 0.0389 1\n O O27 1 0.5718 0.8973 0.1443 1\n O O28 1 0.2728 0.8072 0.7958 1\n O O29 1 0.5392 0.8653 0.6305 1\n O O30 1 0.2272 0.8072 0.2958 1\n O O31 1 0.9608 0.8653 0.1305 1\n O O32 1 0.4402 0.6694 0.9411 1\n O O33 1 0.6824 0.6190 0.7783 1\n O O34 1 0.0598 0.6694 0.4411 1\n O O35 1 0.6858 0.6008 0.5208 1\n O O36 1 0.0144 0.5818 0.8418 1\n O O37 1 0.8176 0.6190 0.2783 1\n O O38 1 0.8142 0.6008 0.0208 1\n O O39 1 0.4856 0.5818 0.3418 1\n O O40 1 0.5144 0.4182 0.6582 1\n O O41 1 0.1858 0.3992 0.9792 1\n O O42 1 0.1824 0.3810 0.7217 1\n O O43 1 0.9856 0.4182 0.1582 1\n O O44 1 0.3142 0.3992 0.4792 1\n O O45 1 0.9402 0.3306 0.5589 1\n O O46 1 0.3176 0.3810 0.2217 1\n O O47 1 0.5598 0.3306 0.0589 1\n O O48 1 0.0392 0.1347 0.8695 1\n O O49 1 0.7728 0.1928 0.7042 1\n O O50 1 0.4608 0.1347 0.3695 1\n O O51 1 0.7272 0.1928 0.2042 1\n O O52 1 0.4282 0.1027 0.8557 1\n O O53 1 0.7039 0.0399 0.9611 1\n O O54 1 0.0718 0.1027 0.3557 1\n O O55 1 0.7961 0.0399 0.4611 1\n", + "output": "data_image0\n_chemical_formula_structural Li8V8P8O32Sm\n_chemical_formula_sum \"Li8 V8 P8 O32 Sm1\"\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8899 0.9189 0.9301 1.0000\n Li Li2 1.0000 0.6101 0.9189 0.4301 1.0000\n Li Li3 1.0000 0.3400 0.5418 0.6702 1.0000\n Li Li4 1.0000 0.1600 0.5418 0.1702 1.0000\n Li Li5 1.0000 0.8400 0.4582 0.8298 1.0000\n Li Li6 1.0000 0.6600 0.4582 0.3298 1.0000\n Li Li7 1.0000 0.3899 0.0811 0.5699 1.0000\n Li Li8 1.0000 0.1101 0.0811 0.0699 1.0000\n V V1 1.0000 0.0996 0.8684 0.7298 1.0000\n V V2 1.0000 0.4004 0.8684 0.2298 1.0000\n V V3 1.0000 0.6288 0.6690 0.9839 1.0000\n V V4 1.0000 0.8712 0.6690 0.4839 1.0000\n V V5 1.0000 0.1288 0.3310 0.5161 1.0000\n V V6 1.0000 0.3712 0.3310 0.0161 1.0000\n V V7 1.0000 0.5996 0.1316 0.7702 1.0000\n V V8 1.0000 0.9004 0.1316 0.2702 1.0000\n P P1 1.0000 0.3579 0.8810 0.9058 1.0000\n P P2 1.0000 0.1421 0.8810 0.4058 1.0000\n P P3 1.0000 0.6057 0.6223 0.6474 1.0000\n P P4 1.0000 0.8943 0.6223 0.1474 1.0000\n P P5 1.0000 0.1057 0.3777 0.8526 1.0000\n P P6 1.0000 0.3943 0.3777 0.3526 1.0000\n P P7 1.0000 0.8579 0.1190 0.5942 1.0000\n P P8 1.0000 0.6421 0.1190 0.0942 1.0000\n O O1 1.0000 0.2039 0.9601 0.5389 1.0000\n O O2 1.0000 0.9282 0.8973 0.6443 1.0000\n O O3 1.0000 0.2961 0.9601 0.0389 1.0000\n O O4 1.0000 0.5718 0.8973 0.1443 1.0000\n O O5 1.0000 0.2728 0.8072 0.7958 1.0000\n O O6 1.0000 0.5392 0.8653 0.6305 1.0000\n O O7 1.0000 0.2272 0.8072 0.2958 1.0000\n O O8 1.0000 0.9608 0.8653 0.1305 1.0000\n O O9 1.0000 0.4402 0.6694 0.9411 1.0000\n O O10 1.0000 0.6824 0.6190 0.7783 1.0000\n O O11 1.0000 0.0598 0.6694 0.4411 1.0000\n O O12 1.0000 0.6858 0.6008 0.5208 1.0000\n O O13 1.0000 0.0144 0.5818 0.8418 1.0000\n O O14 1.0000 0.8176 0.6190 0.2783 1.0000\n O O15 1.0000 0.8142 0.6008 0.0208 1.0000\n O O16 1.0000 0.4856 0.5818 0.3418 1.0000\n O O17 1.0000 0.5144 0.4182 0.6582 1.0000\n O O18 1.0000 0.1858 0.3992 0.9792 1.0000\n O O19 1.0000 0.1824 0.3810 0.7217 1.0000\n O O20 1.0000 0.9856 0.4182 0.1582 1.0000\n O O21 1.0000 0.3142 0.3992 0.4792 1.0000\n O O22 1.0000 0.9402 0.3306 0.5589 1.0000\n O O23 1.0000 0.3176 0.3810 0.2217 1.0000\n O O24 1.0000 0.5598 0.3306 0.0589 1.0000\n O O25 1.0000 0.0392 0.1347 0.8695 1.0000\n O O26 1.0000 0.7728 0.1928 0.7042 1.0000\n O O27 1.0000 0.4608 0.1347 0.3695 1.0000\n O O28 1.0000 0.7272 0.1928 0.2042 1.0000\n O O29 1.0000 0.4282 0.1027 0.8557 1.0000\n O O30 1.0000 0.7039 0.0399 0.9611 1.0000\n O O31 1.0000 0.0718 0.1027 0.3557 1.0000\n O O32 1.0000 0.7961 0.0399 0.4611 1.0000\n Sm Sm1 1.0000 0.8111 0.8949 0.6088 1.0000\n" + }, + { + "action_prompt": "Insert Sc between atoms at indices 14 and 48 that are 0.9300 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Fe3(Si3O8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3(Si3O8)2\n_chemical_formula_sum 'Li4 Fe6 Si12 O32'\n_cell_volume 651.6561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8587 0.8882 0.4689 1\n Li Li1 1 0.8363 0.5787 0.8146 1\n Li Li2 1 0.1637 0.4213 0.1854 1\n Li Li3 1 0.1413 0.1118 0.5311 1\n Fe Fe4 1 0.4205 0.8578 0.4737 1\n Fe Fe5 1 0.8494 0.8926 0.0905 1\n Fe Fe6 1 0.3476 0.8765 0.1106 1\n Fe Fe7 1 0.6524 0.1235 0.8894 1\n Fe Fe8 1 0.1506 0.1074 0.9095 1\n Fe Fe9 1 0.5795 0.1422 0.5263 1\n Si Si10 1 0.9945 0.8610 0.7582 1\n Si Si11 1 0.5487 0.8670 0.7670 1\n Si Si12 1 0.2173 0.6797 0.9333 1\n Si Si13 1 0.2527 0.6171 0.3498 1\n Si Si14 1 0.6447 0.6000 0.1344 1\n Si Si15 1 0.7923 0.5989 0.3868 1\n Si Si16 1 0.2077 0.4011 0.6132 1\n Si Si17 1 0.3553 0.4000 0.8656 1\n Si Si18 1 0.7473 0.3829 0.6502 1\n Si Si19 1 0.7827 0.3203 0.0667 1\n Si Si20 1 0.4513 0.1330 0.2330 1\n Si Si21 1 0.0055 0.1390 0.2418 1\n O O22 1 0.9457 0.9773 0.8665 1\n O O23 1 0.4511 0.9750 0.8828 1\n O O24 1 0.1346 0.9124 0.6026 1\n O O25 1 0.5415 0.9338 0.6143 1\n O O26 1 0.7874 0.8083 0.7467 1\n O O27 1 0.0712 0.7084 0.8336 1\n O O28 1 0.2687 0.7824 0.3415 1\n O O29 1 0.4424 0.7185 0.8294 1\n O O30 1 0.6518 0.7617 0.0703 1\n O O31 1 0.7147 0.7588 0.4076 1\n O O32 1 0.1325 0.7674 0.0627 1\n O O33 1 0.2410 0.5077 0.9832 1\n O O34 1 0.2424 0.4431 0.7491 1\n O O35 1 0.0396 0.5668 0.3488 1\n O O36 1 0.4074 0.5609 0.2049 1\n O O37 1 0.3050 0.5213 0.4824 1\n O O38 1 0.6950 0.4787 0.5176 1\n O O39 1 0.5926 0.4391 0.7951 1\n O O40 1 0.9604 0.4332 0.6512 1\n O O41 1 0.7576 0.5569 0.2509 1\n O O42 1 0.7590 0.4923 0.0168 1\n O O43 1 0.8675 0.2326 0.9373 1\n O O44 1 0.2853 0.2412 0.5924 1\n O O45 1 0.3482 0.2383 0.9297 1\n O O46 1 0.5576 0.2815 0.1706 1\n O O47 1 0.7313 0.2176 0.6585 1\n O O48 1 0.9288 0.2916 0.1664 1\n O O49 1 0.2126 0.1917 0.2533 1\n O O50 1 0.4585 0.0662 0.3857 1\n O O51 1 0.8654 0.0876 0.3974 1\n O O52 1 0.5489 0.0250 0.1172 1\n O O53 1 0.0543 0.0227 0.1335 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe6Si12O32Sc\n_chemical_formula_sum \"Li4 Fe6 Si12 O32 Sc1\"\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8587 0.8882 0.4689 1.0000\n Li Li2 1.0000 0.8363 0.5787 0.8146 1.0000\n Li Li3 1.0000 0.1637 0.4213 0.1854 1.0000\n Li Li4 1.0000 0.1413 0.1118 0.5311 1.0000\n Fe Fe1 1.0000 0.4205 0.8578 0.4737 1.0000\n Fe Fe2 1.0000 0.8494 0.8926 0.0905 1.0000\n Fe Fe3 1.0000 0.3476 0.8765 0.1106 1.0000\n Fe Fe4 1.0000 0.6524 0.1235 0.8894 1.0000\n Fe Fe5 1.0000 0.1506 0.1074 0.9095 1.0000\n Fe Fe6 1.0000 0.5795 0.1422 0.5263 1.0000\n Si Si1 1.0000 0.9945 0.8610 0.7582 1.0000\n Si Si2 1.0000 0.5487 0.8670 0.7670 1.0000\n Si Si3 1.0000 0.2173 0.6797 0.9333 1.0000\n Si Si4 1.0000 0.2527 0.6171 0.3498 1.0000\n Si Si5 1.0000 0.6447 0.6000 0.1344 1.0000\n Si Si6 1.0000 0.7923 0.5989 0.3868 1.0000\n Si Si7 1.0000 0.2077 0.4011 0.6132 1.0000\n Si Si8 1.0000 0.3553 0.4000 0.8656 1.0000\n Si Si9 1.0000 0.7473 0.3829 0.6502 1.0000\n Si Si10 1.0000 0.7827 0.3203 0.0667 1.0000\n Si Si11 1.0000 0.4513 0.1330 0.2330 1.0000\n Si Si12 1.0000 0.0055 0.1390 0.2418 1.0000\n O O1 1.0000 0.9457 0.9773 0.8665 1.0000\n O O2 1.0000 0.4511 0.9750 0.8828 1.0000\n O O3 1.0000 0.1346 0.9124 0.6026 1.0000\n O O4 1.0000 0.5415 0.9338 0.6143 1.0000\n O O5 1.0000 0.7874 0.8083 0.7467 1.0000\n O O6 1.0000 0.0712 0.7084 0.8336 1.0000\n O O7 1.0000 0.2687 0.7824 0.3415 1.0000\n O O8 1.0000 0.4424 0.7185 0.8294 1.0000\n O O9 1.0000 0.6518 0.7617 0.0703 1.0000\n O O10 1.0000 0.7147 0.7588 0.4076 1.0000\n O O11 1.0000 0.1325 0.7674 0.0627 1.0000\n O O12 1.0000 0.2410 0.5077 0.9832 1.0000\n O O13 1.0000 0.2424 0.4431 0.7491 1.0000\n O O14 1.0000 0.0396 0.5668 0.3488 1.0000\n O O15 1.0000 0.4074 0.5609 0.2049 1.0000\n O O16 1.0000 0.3050 0.5213 0.4824 1.0000\n O O17 1.0000 0.6950 0.4787 0.5176 1.0000\n O O18 1.0000 0.5926 0.4391 0.7951 1.0000\n O O19 1.0000 0.9604 0.4332 0.6512 1.0000\n O O20 1.0000 0.7576 0.5569 0.2509 1.0000\n O O21 1.0000 0.7590 0.4923 0.0168 1.0000\n O O22 1.0000 0.8675 0.2326 0.9373 1.0000\n O O23 1.0000 0.2852 0.2412 0.5924 1.0000\n O O24 1.0000 0.3482 0.2383 0.9297 1.0000\n O O25 1.0000 0.5576 0.2815 0.1706 1.0000\n O O26 1.0000 0.7313 0.2176 0.6585 1.0000\n O O27 1.0000 0.9288 0.2916 0.1664 1.0000\n O O28 1.0000 0.2126 0.1917 0.2533 1.0000\n O O29 1.0000 0.4585 0.0662 0.3857 1.0000\n O O30 1.0000 0.8654 0.0876 0.3974 1.0000\n O O31 1.0000 0.5489 0.0250 0.1172 1.0000\n O O32 1.0000 0.0543 0.0227 0.1335 1.0000\n Sc Sc1 1.0000 0.7220 0.5161 0.1431 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 27 and 25 that are 2.7400 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_LiCrPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrPO4\n_chemical_formula_sum 'Li4 Cr4 P4 O16'\n_cell_volume 305.2713\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.9497 0.3619 0.2500 1\n Cr Cr5 1 0.5503 0.8619 0.2500 1\n Cr Cr6 1 0.4496 0.1380 0.7500 1\n Cr Cr7 1 0.0504 0.6380 0.7500 1\n P P8 1 0.4634 0.1884 0.2500 1\n P P9 1 0.9634 0.3116 0.7500 1\n P P10 1 0.0366 0.6884 0.2500 1\n P P11 1 0.5366 0.8116 0.7500 1\n O O12 1 0.7637 0.1596 0.2500 1\n O O13 1 0.2637 0.3404 0.7500 1\n O O14 1 0.7363 0.6596 0.2500 1\n O O15 1 0.2363 0.8404 0.7500 1\n O O16 1 0.9029 0.1464 0.7500 1\n O O17 1 0.4028 0.3536 0.2500 1\n O O18 1 0.5971 0.6464 0.7500 1\n O O19 1 0.0972 0.8536 0.2500 1\n O O20 1 0.3404 0.1142 0.0568 1\n O O21 1 0.3404 0.1142 0.4432 1\n O O22 1 0.8404 0.3858 0.9432 1\n O O23 1 0.8404 0.3858 0.5568 1\n O O24 1 0.1596 0.6142 0.0568 1\n O O25 1 0.1596 0.6142 0.4432 1\n O O26 1 0.6596 0.8858 0.5568 1\n O O27 1 0.6596 0.8858 0.9432 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr4P4O16Ho\n_chemical_formula_sum \"Li4 Cr4 P4 O16 Ho1\"\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 1e-06 1.0000\n Li Li2 1.0000 0.0000 8e-06 0.5000 1.0000\n Li Li3 1.0000 0.5000 0.5000 2e-06 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.9497 0.3619 0.2500 1.0000\n Cr Cr2 1.0000 0.5503 0.8619 0.2500 1.0000\n Cr Cr3 1.0000 0.4496 0.1380 0.7500 1.0000\n Cr Cr4 1.0000 0.0504 0.6380 0.7500 1.0000\n P P1 1.0000 0.4634 0.1884 0.2500 1.0000\n P P2 1.0000 0.9634 0.3116 0.7500 1.0000\n P P3 1.0000 0.0366 0.6884 0.2500 1.0000\n P P4 1.0000 0.5366 0.8116 0.7500 1.0000\n O O1 1.0000 0.7637 0.1596 0.2500 1.0000\n O O2 1.0000 0.2637 0.3404 0.7500 1.0000\n O O3 1.0000 0.7363 0.6596 0.2500 1.0000\n O O4 1.0000 0.2363 0.8404 0.7500 1.0000\n O O5 1.0000 0.9029 0.1464 0.7500 1.0000\n O O6 1.0000 0.4028 0.3536 0.2500 1.0000\n O O7 1.0000 0.5971 0.6464 0.7500 1.0000\n O O8 1.0000 0.0972 0.8536 0.2500 1.0000\n O O9 1.0000 0.3404 0.1142 0.0568 1.0000\n O O10 1.0000 0.3404 0.1142 0.4432 1.0000\n O O11 1.0000 0.8404 0.3858 0.9432 1.0000\n O O12 1.0000 0.8404 0.3858 0.5568 1.0000\n O O13 1.0000 0.1596 0.6142 0.0568 1.0000\n O O14 1.0000 0.1596 0.6142 0.4432 1.0000\n O O15 1.0000 0.6596 0.8858 0.5568 1.0000\n O O16 1.0000 0.6596 0.8858 0.9432 1.0000\n Ho Ho1 1.0000 0.3751 0.7312 0.6586 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 8 and 15 that are 1.7600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Cr(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(SO4)2\n_chemical_formula_sum 'Cr3 S6 O24'\n_cell_volume 451.8390\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.3555 0.3555 0.3555 1\n Cr Cr1 1 0.6451 0.6451 0.6451 1\n Cr Cr2 1 0.8498 0.8498 0.8498 1\n S S3 1 0.4688 0.7455 0.0378 1\n S S4 1 0.7455 0.0378 0.4688 1\n S S5 1 0.0378 0.4688 0.7455 1\n S S6 1 0.9597 0.5359 0.2536 1\n S S7 1 0.2536 0.9597 0.5359 1\n S S8 1 0.5359 0.2536 0.9597 1\n O O9 1 0.5164 0.2958 0.1108 1\n O O10 1 0.1108 0.5164 0.2958 1\n O O11 1 0.3378 0.9453 0.0014 1\n O O12 1 0.2958 0.1108 0.5164 1\n O O13 1 0.6608 0.7136 0.0224 1\n O O14 1 0.3905 0.6095 0.2322 1\n O O15 1 0.6095 0.2322 0.3905 1\n O O16 1 0.9453 0.0014 0.3378 1\n O O17 1 0.2322 0.3905 0.6095 1\n O O18 1 0.9784 0.6783 0.0516 1\n O O19 1 0.9675 0.3518 0.2868 1\n O O20 1 0.2868 0.9675 0.3518 1\n O O21 1 0.7136 0.0224 0.6608 1\n O O22 1 0.0224 0.6608 0.7136 1\n O O23 1 0.0014 0.3378 0.9453 1\n O O24 1 0.7618 0.6259 0.3871 1\n O O25 1 0.0516 0.9784 0.6783 1\n O O26 1 0.3871 0.7618 0.6259 1\n O O27 1 0.6259 0.3871 0.7618 1\n O O28 1 0.3518 0.2868 0.9675 1\n O O29 1 0.6807 0.8931 0.5010 1\n O O30 1 0.6783 0.0516 0.9784 1\n O O31 1 0.8931 0.5010 0.6807 1\n O O32 1 0.5010 0.6807 0.8931 1\n", + "output": "data_image0\n_chemical_formula_structural Cr3S6O24Ca\n_chemical_formula_sum \"Cr3 S6 O24 Ca1\"\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.3555 0.3555 0.3555 1.0000\n Cr Cr2 1.0000 0.6451 0.6451 0.6451 1.0000\n Cr Cr3 1.0000 0.8498 0.8498 0.8498 1.0000\n S S1 1.0000 0.4688 0.7455 0.0378 1.0000\n S S2 1.0000 0.7455 0.0378 0.4688 1.0000\n S S3 1.0000 0.0378 0.4688 0.7455 1.0000\n S S4 1.0000 0.9597 0.5359 0.2536 1.0000\n S S5 1.0000 0.2536 0.9597 0.5359 1.0000\n S S6 1.0000 0.5359 0.2536 0.9597 1.0000\n O O1 1.0000 0.5164 0.2958 0.1108 1.0000\n O O2 1.0000 0.1108 0.5164 0.2958 1.0000\n O O3 1.0000 0.3378 0.9453 0.0014 1.0000\n O O4 1.0000 0.2958 0.1108 0.5164 1.0000\n O O5 1.0000 0.6608 0.7136 0.0224 1.0000\n O O6 1.0000 0.3905 0.6095 0.2322 1.0000\n O O7 1.0000 0.6095 0.2322 0.3905 1.0000\n O O8 1.0000 0.9453 0.0014 0.3378 1.0000\n O O9 1.0000 0.2322 0.3905 0.6095 1.0000\n O O10 1.0000 0.9784 0.6783 0.0516 1.0000\n O O11 1.0000 0.9675 0.3518 0.2868 1.0000\n O O12 1.0000 0.2868 0.9675 0.3518 1.0000\n O O13 1.0000 0.7136 0.0224 0.6608 1.0000\n O O14 1.0000 0.0224 0.6608 0.7136 1.0000\n O O15 1.0000 0.0014 0.3378 0.9453 1.0000\n O O16 1.0000 0.7618 0.6259 0.3870 1.0000\n O O17 1.0000 0.0516 0.9784 0.6783 1.0000\n O O18 1.0000 0.3871 0.7618 0.6259 1.0000\n O O19 1.0000 0.6259 0.3871 0.7618 1.0000\n O O20 1.0000 0.3518 0.2868 0.9675 1.0000\n O O21 1.0000 0.6807 0.8931 0.5010 1.0000\n O O22 1.0000 0.6783 0.0516 0.9784 1.0000\n O O23 1.0000 0.8931 0.5010 0.6807 1.0000\n O O24 1.0000 0.5010 0.6807 0.8931 1.0000\n Ca Ca1 1.0000 0.5628 0.2458 0.7520 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 51 and 42 that are 4.8000 Å from 51 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Fe(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe(PO4)2\n_chemical_formula_sum 'Li12 Fe4 P8 O32'\n_cell_volume 637.5500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7464 0.8920 0.9235 1\n Li Li1 1 0.7536 0.8920 0.4235 1\n Li Li2 1 0.3472 0.7337 0.5092 1\n Li Li3 1 0.1528 0.7337 0.0092 1\n Li Li4 1 0.8641 0.6002 0.6544 1\n Li Li5 1 0.6359 0.6002 0.1544 1\n Li Li6 1 0.3641 0.3998 0.8456 1\n Li Li7 1 0.1359 0.3998 0.3456 1\n Li Li8 1 0.6528 0.2663 0.4908 1\n Li Li9 1 0.8472 0.2663 0.9908 1\n Li Li10 1 0.2464 0.1080 0.5765 1\n Li Li11 1 0.2536 0.1080 0.0765 1\n Fe Fe12 1 0.2086 0.8107 0.7927 1\n Fe Fe13 1 0.2914 0.8107 0.2927 1\n Fe Fe14 1 0.7086 0.1893 0.7073 1\n Fe Fe15 1 0.7914 0.1893 0.2073 1\n P P16 1 0.7504 0.9325 0.6276 1\n P P17 1 0.7496 0.9325 0.1276 1\n P P18 1 0.7739 0.5939 0.8566 1\n P P19 1 0.7261 0.5939 0.3566 1\n P P20 1 0.2739 0.4061 0.6434 1\n P P21 1 0.2261 0.4061 0.1434 1\n P P22 1 0.2504 0.0675 0.8724 1\n P P23 1 0.2496 0.0675 0.3724 1\n O O24 1 0.5260 0.9672 0.6967 1\n O O25 1 0.9740 0.9672 0.1967 1\n O O26 1 0.3548 0.9022 0.9160 1\n O O27 1 0.1452 0.9022 0.4160 1\n O O28 1 0.6379 0.8487 0.5579 1\n O O29 1 0.8621 0.8487 0.0579 1\n O O30 1 0.9977 0.8404 0.6768 1\n O O31 1 0.5023 0.8404 0.1768 1\n O O32 1 0.5030 0.6726 0.8138 1\n O O33 1 0.9309 0.7167 0.8980 1\n O O34 1 0.9970 0.6726 0.3138 1\n O O35 1 0.5691 0.7167 0.3980 1\n O O36 1 0.1879 0.5510 0.5736 1\n O O37 1 0.3121 0.5510 0.0736 1\n O O38 1 0.9747 0.5642 0.7841 1\n O O39 1 0.4747 0.4358 0.7159 1\n O O40 1 0.5253 0.5642 0.2841 1\n O O41 1 0.0253 0.4358 0.2159 1\n O O42 1 0.6879 0.4490 0.9264 1\n O O43 1 0.8121 0.4490 0.4264 1\n O O44 1 0.4309 0.2833 0.6020 1\n O O45 1 0.0030 0.3274 0.6862 1\n O O46 1 0.0691 0.2833 0.1020 1\n O O47 1 0.4970 0.3274 0.1862 1\n O O48 1 0.4977 0.1596 0.8232 1\n O O49 1 0.0023 0.1596 0.3232 1\n O O50 1 0.1379 0.1513 0.9421 1\n O O51 1 0.3621 0.1513 0.4421 1\n O O52 1 0.8548 0.0978 0.5840 1\n O O53 1 0.6452 0.0978 0.0840 1\n O O54 1 0.0260 0.0328 0.8033 1\n O O55 1 0.4740 0.0328 0.3033 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe4P8O32Rf\n_chemical_formula_sum \"Li12 Fe4 P8 O32 Rf1\"\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7464 0.8920 0.9235 1.0000\n Li Li2 1.0000 0.7536 0.8920 0.4235 1.0000\n Li Li3 1.0000 0.3472 0.7337 0.5092 1.0000\n Li Li4 1.0000 0.1528 0.7337 0.0092 1.0000\n Li Li5 1.0000 0.8641 0.6002 0.6544 1.0000\n Li Li6 1.0000 0.6359 0.6002 0.1544 1.0000\n Li Li7 1.0000 0.3641 0.3998 0.8456 1.0000\n Li Li8 1.0000 0.1359 0.3998 0.3456 1.0000\n Li Li9 1.0000 0.6528 0.2663 0.4908 1.0000\n Li Li10 1.0000 0.8472 0.2663 0.9908 1.0000\n Li Li11 1.0000 0.2464 0.1080 0.5765 1.0000\n Li Li12 1.0000 0.2536 0.1080 0.0765 1.0000\n Fe Fe1 1.0000 0.2086 0.8107 0.7927 1.0000\n Fe Fe2 1.0000 0.2914 0.8107 0.2927 1.0000\n Fe Fe3 1.0000 0.7086 0.1893 0.7073 1.0000\n Fe Fe4 1.0000 0.7914 0.1893 0.2073 1.0000\n P P1 1.0000 0.7504 0.9325 0.6276 1.0000\n P P2 1.0000 0.7496 0.9325 0.1276 1.0000\n P P3 1.0000 0.7739 0.5939 0.8566 1.0000\n P P4 1.0000 0.7261 0.5939 0.3566 1.0000\n P P5 1.0000 0.2739 0.4061 0.6434 1.0000\n P P6 1.0000 0.2261 0.4061 0.1434 1.0000\n P P7 1.0000 0.2504 0.0675 0.8724 1.0000\n P P8 1.0000 0.2496 0.0675 0.3724 1.0000\n O O1 1.0000 0.5260 0.9672 0.6967 1.0000\n O O2 1.0000 0.9740 0.9672 0.1967 1.0000\n O O3 1.0000 0.3548 0.9022 0.9160 1.0000\n O O4 1.0000 0.1452 0.9022 0.4160 1.0000\n O O5 1.0000 0.6379 0.8487 0.5579 1.0000\n O O6 1.0000 0.8621 0.8487 0.0579 1.0000\n O O7 1.0000 0.9977 0.8404 0.6768 1.0000\n O O8 1.0000 0.5023 0.8404 0.1768 1.0000\n O O9 1.0000 0.5030 0.6726 0.8138 1.0000\n O O10 1.0000 0.9309 0.7167 0.8980 1.0000\n O O11 1.0000 0.9970 0.6726 0.3138 1.0000\n O O12 1.0000 0.5691 0.7167 0.3980 1.0000\n O O13 1.0000 0.1879 0.5510 0.5736 1.0000\n O O14 1.0000 0.3121 0.5510 0.0736 1.0000\n O O15 1.0000 0.9747 0.5642 0.7841 1.0000\n O O16 1.0000 0.4747 0.4358 0.7159 1.0000\n O O17 1.0000 0.5253 0.5642 0.2841 1.0000\n O O18 1.0000 0.0253 0.4358 0.2159 1.0000\n O O19 1.0000 0.6879 0.4490 0.9264 1.0000\n O O20 1.0000 0.8121 0.4490 0.4264 1.0000\n O O21 1.0000 0.4309 0.2833 0.6020 1.0000\n O O22 1.0000 0.0030 0.3274 0.6862 1.0000\n O O23 1.0000 0.0691 0.2833 0.1020 1.0000\n O O24 1.0000 0.4970 0.3274 0.1862 1.0000\n O O25 1.0000 0.4977 0.1596 0.8232 1.0000\n O O26 1.0000 0.0023 0.1596 0.3232 1.0000\n O O27 1.0000 0.1379 0.1513 0.9421 1.0000\n O O28 1.0000 0.3621 0.1513 0.4421 1.0000\n O O29 1.0000 0.8548 0.0978 0.5840 1.0000\n O O30 1.0000 0.6452 0.0978 0.0840 1.0000\n O O31 1.0000 0.0260 0.0328 0.8033 1.0000\n O O32 1.0000 0.4740 0.0328 0.3033 1.0000\n Rf Rf1 1.0000 0.5486 0.3217 0.7193 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 21 and 25 that are 7.6800 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_LiNiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiPO4\n_chemical_formula_sum 'Li4 Ni4 P4 O16'\n_cell_volume 366.1443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7861 0.6691 0.2705 1\n Li Li1 1 0.6691 0.7861 0.7705 1\n Li Li2 1 0.3309 0.2139 0.2295 1\n Li Li3 1 0.2139 0.3309 0.7295 1\n Ni Ni4 1 0.9296 0.3766 0.0885 1\n Ni Ni5 1 0.6234 0.0704 0.4115 1\n Ni Ni6 1 0.3766 0.9296 0.5885 1\n Ni Ni7 1 0.0704 0.6234 0.9115 1\n P P8 1 0.2991 0.7351 0.3772 1\n P P9 1 0.2649 0.7009 0.1228 1\n P P10 1 0.7351 0.2991 0.8772 1\n P P11 1 0.7009 0.2649 0.6228 1\n O O12 1 0.4384 0.9161 0.3110 1\n O O13 1 0.9161 0.4384 0.8110 1\n O O14 1 0.2027 0.0186 0.1310 1\n O O15 1 0.5687 0.5552 0.1439 1\n O O16 1 0.3773 0.8170 0.4663 1\n O O17 1 0.0186 0.2027 0.6310 1\n O O18 1 0.5552 0.5687 0.6439 1\n O O19 1 0.8170 0.3773 0.9663 1\n O O20 1 0.1830 0.6227 0.0337 1\n O O21 1 0.4448 0.4313 0.3561 1\n O O22 1 0.9814 0.7973 0.3690 1\n O O23 1 0.6227 0.1830 0.5337 1\n O O24 1 0.4313 0.4448 0.8561 1\n O O25 1 0.7973 0.9814 0.8690 1\n O O26 1 0.0839 0.5616 0.1890 1\n O O27 1 0.5616 0.0839 0.6890 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ni4P4O16Pt\n_chemical_formula_sum \"Li4 Ni4 P4 O16 Pt1\"\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7861 0.6691 0.2705 1.0000\n Li Li2 1.0000 0.6691 0.7861 0.7705 1.0000\n Li Li3 1.0000 0.3309 0.2139 0.2295 1.0000\n Li Li4 1.0000 0.2139 0.3309 0.7295 1.0000\n Ni Ni1 1.0000 0.9296 0.3766 0.0885 1.0000\n Ni Ni2 1.0000 0.6234 0.0704 0.4115 1.0000\n Ni Ni3 1.0000 0.3766 0.9296 0.5885 1.0000\n Ni Ni4 1.0000 0.0704 0.6234 0.9115 1.0000\n P P1 1.0000 0.2991 0.7351 0.3772 1.0000\n P P2 1.0000 0.2649 0.7009 0.1228 1.0000\n P P3 1.0000 0.7351 0.2991 0.8772 1.0000\n P P4 1.0000 0.7009 0.2649 0.6228 1.0000\n O O1 1.0000 0.4384 0.9161 0.3110 1.0000\n O O2 1.0000 0.9161 0.4384 0.8110 1.0000\n O O3 1.0000 0.2027 0.0186 0.1310 1.0000\n O O4 1.0000 0.5687 0.5552 0.1439 1.0000\n O O5 1.0000 0.3773 0.8170 0.4663 1.0000\n O O6 1.0000 0.0186 0.2027 0.6310 1.0000\n O O7 1.0000 0.5552 0.5687 0.6439 1.0000\n O O8 1.0000 0.8170 0.3773 0.9663 1.0000\n O O9 1.0000 0.1830 0.6227 0.0337 1.0000\n O O10 1.0000 0.4448 0.4313 0.3561 1.0000\n O O11 1.0000 0.9814 0.7973 0.3690 1.0000\n O O12 1.0000 0.6227 0.1830 0.5337 1.0000\n O O13 1.0000 0.4313 0.4448 0.8561 1.0000\n O O14 1.0000 0.7973 0.9814 0.8690 1.0000\n O O15 1.0000 0.0839 0.5616 0.1890 1.0000\n O O16 1.0000 0.5616 0.0839 0.6890 1.0000\n Pt Pt1 1.0000 0.7478 0.9042 0.7970 1.0000\n" + }, + { + "action_prompt": "Insert F between atoms at indices 13 and 2 that are 1.9000 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2VOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VOF3\n_chemical_formula_sum 'Li4 V2 O2 F6'\n_cell_volume 150.2919\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3462 0.9593 0.7546 1\n Li Li1 1 0.0626 0.6527 0.2678 1\n Li Li2 1 0.9593 0.3462 0.7454 1\n Li Li3 1 0.6527 0.0626 0.2322 1\n V V4 1 0.6138 0.6138 0.7500 1\n V V5 1 0.3528 0.3528 0.2500 1\n O O6 1 0.2947 0.5126 0.9427 1\n O O7 1 0.5126 0.2946 0.5573 1\n F F8 1 0.7343 0.9953 0.8840 1\n F F9 1 0.9975 0.2717 0.3869 1\n F F10 1 0.4762 0.7302 0.4265 1\n F F11 1 0.7302 0.4762 0.0735 1\n F F12 1 0.9953 0.7343 0.6160 1\n F F13 1 0.2717 0.9975 0.1131 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2O2F7\n_chemical_formula_sum \"Li4 V2 O2 F7\"\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3462 0.9593 0.7546 1.0000\n Li Li2 1.0000 0.0626 0.6527 0.2678 1.0000\n Li Li3 1.0000 0.9593 0.3462 0.7454 1.0000\n Li Li4 1.0000 0.6527 0.0626 0.2322 1.0000\n V V1 1.0000 0.6138 0.6138 0.7500 1.0000\n V V2 1.0000 0.3528 0.3528 0.2500 1.0000\n O O1 1.0000 0.2947 0.5126 0.9427 1.0000\n O O2 1.0000 0.5126 0.2946 0.5573 1.0000\n F F1 1.0000 0.7343 0.9953 0.8840 1.0000\n F F2 1.0000 0.9975 0.2717 0.3869 1.0000\n F F3 1.0000 0.4762 0.7302 0.4265 1.0000\n F F4 1.0000 0.7302 0.4762 0.0735 1.0000\n F F5 1.0000 0.9953 0.7343 0.6160 1.0000\n F F6 1.0000 0.2717 0.9975 0.1131 1.0000\n F F7 1.0000 0.4496 0.8290 0.2766 1.0000\n" + }, + { + "action_prompt": "Insert Mn between atoms at indices 62 and 26 that are 4.8600 Å from 62 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe(PO3)4\n_chemical_formula_sum 'Li4 Fe4 P16 O48'\n_cell_volume 912.8800\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2005 0.9444 0.0269 1\n Li Li1 1 0.7005 0.0556 0.4731 1\n Li Li2 1 0.2995 0.9444 0.5269 1\n Li Li3 1 0.7995 0.0556 0.9731 1\n Fe Fe4 1 0.2904 0.5454 0.4378 1\n Fe Fe5 1 0.7904 0.4546 0.0622 1\n Fe Fe6 1 0.2096 0.5454 0.9378 1\n Fe Fe7 1 0.7096 0.4546 0.5622 1\n P P8 1 0.6183 0.8191 0.2596 1\n P P9 1 0.1303 0.4192 0.6933 1\n P P10 1 0.9120 0.4583 0.7075 1\n P P11 1 0.8997 0.0690 0.2220 1\n P P12 1 0.3997 0.9310 0.2780 1\n P P13 1 0.4120 0.5417 0.7925 1\n P P14 1 0.6303 0.5808 0.8067 1\n P P15 1 0.1183 0.1809 0.2404 1\n P P16 1 0.8817 0.8191 0.7596 1\n P P17 1 0.3697 0.4192 0.1933 1\n P P18 1 0.5880 0.4583 0.2075 1\n P P19 1 0.6003 0.0690 0.7220 1\n P P20 1 0.1003 0.9310 0.7780 1\n P P21 1 0.0880 0.5417 0.2925 1\n P P22 1 0.8697 0.5808 0.3067 1\n P P23 1 0.3817 0.1809 0.7404 1\n O O24 1 0.8776 0.8114 0.2953 1\n O O25 1 0.9018 0.2129 0.8210 1\n O O26 1 0.4161 0.4011 0.7285 1\n O O27 1 0.3268 0.8306 0.2267 1\n O O28 1 0.6920 0.9638 0.1449 1\n O O29 1 0.1446 0.3690 0.8351 1\n O O30 1 0.6451 0.7309 0.4097 1\n O O31 1 0.8897 0.2180 0.0627 1\n O O32 1 0.5120 0.9524 0.2218 1\n O O33 1 0.0206 0.5289 0.6273 1\n O O34 1 0.2083 0.5650 0.5800 1\n O O35 1 0.3343 0.4346 0.9105 1\n O O36 1 0.8343 0.5654 0.5895 1\n O O37 1 0.0120 0.0476 0.2782 1\n O O38 1 0.7083 0.4350 0.9200 1\n O O39 1 0.3897 0.7820 0.4373 1\n O O40 1 0.5206 0.4711 0.8727 1\n O O41 1 0.1451 0.2691 0.0903 1\n O O42 1 0.6446 0.6310 0.6649 1\n O O43 1 0.1920 0.0362 0.3551 1\n O O44 1 0.8268 0.1694 0.2733 1\n O O45 1 0.9161 0.5989 0.7715 1\n O O46 1 0.3776 0.1886 0.2047 1\n O O47 1 0.4018 0.7871 0.6790 1\n O O48 1 0.5982 0.2129 0.3210 1\n O O49 1 0.6224 0.8114 0.7953 1\n O O50 1 0.0839 0.4011 0.2285 1\n O O51 1 0.1732 0.8306 0.7267 1\n O O52 1 0.8080 0.9638 0.6449 1\n O O53 1 0.3554 0.3690 0.3351 1\n O O54 1 0.8549 0.7309 0.9097 1\n O O55 1 0.4794 0.5289 0.1273 1\n O O56 1 0.6103 0.2180 0.5627 1\n O O57 1 0.2917 0.5650 0.0800 1\n O O58 1 0.9880 0.9524 0.7218 1\n O O59 1 0.1657 0.4346 0.4105 1\n O O60 1 0.6657 0.5654 0.0895 1\n O O61 1 0.7917 0.4350 0.4200 1\n O O62 1 0.9794 0.4711 0.3727 1\n O O63 1 0.4880 0.0476 0.7782 1\n O O64 1 0.1103 0.7820 0.9373 1\n O O65 1 0.3549 0.2691 0.5903 1\n O O66 1 0.8554 0.6310 0.1649 1\n O O67 1 0.3080 0.0362 0.8551 1\n O O68 1 0.6732 0.1694 0.7733 1\n O O69 1 0.5839 0.5989 0.2715 1\n O O70 1 0.0982 0.7871 0.1790 1\n O O71 1 0.1224 0.1886 0.7047 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe4P16O48Mn\n_chemical_formula_sum \"Li4 Fe4 P16 O48 Mn1\"\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2005 0.9444 0.0269 1.0000\n Li Li2 1.0000 0.7005 0.0556 0.4731 1.0000\n Li Li3 1.0000 0.2995 0.9444 0.5269 1.0000\n Li Li4 1.0000 0.7995 0.0556 0.9731 1.0000\n Fe Fe1 1.0000 0.2904 0.5454 0.4378 1.0000\n Fe Fe2 1.0000 0.7904 0.4546 0.0622 1.0000\n Fe Fe3 1.0000 0.2096 0.5454 0.9378 1.0000\n Fe Fe4 1.0000 0.7096 0.4546 0.5622 1.0000\n P P1 1.0000 0.6183 0.8191 0.2596 1.0000\n P P2 1.0000 0.1303 0.4192 0.6933 1.0000\n P P3 1.0000 0.9120 0.4583 0.7075 1.0000\n P P4 1.0000 0.8997 0.0690 0.2220 1.0000\n P P5 1.0000 0.3997 0.9310 0.2780 1.0000\n P P6 1.0000 0.4120 0.5417 0.7925 1.0000\n P P7 1.0000 0.6303 0.5808 0.8067 1.0000\n P P8 1.0000 0.1183 0.1809 0.2404 1.0000\n P P9 1.0000 0.8817 0.8191 0.7596 1.0000\n P P10 1.0000 0.3697 0.4192 0.1933 1.0000\n P P11 1.0000 0.5880 0.4583 0.2075 1.0000\n P P12 1.0000 0.6003 0.0690 0.7220 1.0000\n P P13 1.0000 0.1003 0.9310 0.7780 1.0000\n P P14 1.0000 0.0880 0.5417 0.2925 1.0000\n P P15 1.0000 0.8697 0.5808 0.3067 1.0000\n P P16 1.0000 0.3817 0.1809 0.7404 1.0000\n O O1 1.0000 0.8776 0.8114 0.2953 1.0000\n O O2 1.0000 0.9018 0.2129 0.8210 1.0000\n O O3 1.0000 0.4161 0.4011 0.7285 1.0000\n O O4 1.0000 0.3268 0.8306 0.2267 1.0000\n O O5 1.0000 0.6920 0.9638 0.1449 1.0000\n O O6 1.0000 0.1446 0.3690 0.8351 1.0000\n O O7 1.0000 0.6451 0.7309 0.4097 1.0000\n O O8 1.0000 0.8897 0.2180 0.0627 1.0000\n O O9 1.0000 0.5120 0.9524 0.2218 1.0000\n O O10 1.0000 0.0206 0.5289 0.6273 1.0000\n O O11 1.0000 0.2083 0.5650 0.5800 1.0000\n O O12 1.0000 0.3343 0.4346 0.9105 1.0000\n O O13 1.0000 0.8343 0.5654 0.5895 1.0000\n O O14 1.0000 0.0120 0.0476 0.2782 1.0000\n O O15 1.0000 0.7083 0.4350 0.9200 1.0000\n O O16 1.0000 0.3897 0.7820 0.4373 1.0000\n O O17 1.0000 0.5206 0.4711 0.8727 1.0000\n O O18 1.0000 0.1451 0.2691 0.0903 1.0000\n O O19 1.0000 0.6446 0.6310 0.6649 1.0000\n O O20 1.0000 0.1920 0.0362 0.3551 1.0000\n O O21 1.0000 0.8268 0.1694 0.2733 1.0000\n O O22 1.0000 0.9161 0.5989 0.7715 1.0000\n O O23 1.0000 0.3776 0.1886 0.2047 1.0000\n O O24 1.0000 0.4018 0.7871 0.6790 1.0000\n O O25 1.0000 0.5982 0.2129 0.3210 1.0000\n O O26 1.0000 0.6224 0.8114 0.7953 1.0000\n O O27 1.0000 0.0839 0.4011 0.2285 1.0000\n O O28 1.0000 0.1732 0.8306 0.7267 1.0000\n O O29 1.0000 0.8080 0.9638 0.6449 1.0000\n O O30 1.0000 0.3554 0.3690 0.3351 1.0000\n O O31 1.0000 0.8549 0.7309 0.9097 1.0000\n O O32 1.0000 0.4794 0.5289 0.1273 1.0000\n O O33 1.0000 0.6103 0.2180 0.5627 1.0000\n O O34 1.0000 0.2917 0.5650 0.0800 1.0000\n O O35 1.0000 0.9880 0.9524 0.7218 1.0000\n O O36 1.0000 0.1657 0.4346 0.4105 1.0000\n O O37 1.0000 0.6657 0.5654 0.0895 1.0000\n O O38 1.0000 0.7917 0.4350 0.4200 1.0000\n O O39 1.0000 0.9794 0.4711 0.3727 1.0000\n O O40 1.0000 0.4880 0.0476 0.7782 1.0000\n O O41 1.0000 0.1103 0.7820 0.9373 1.0000\n O O42 1.0000 0.3549 0.2691 0.5903 1.0000\n O O43 1.0000 0.8554 0.6310 0.1649 1.0000\n O O44 1.0000 0.3080 0.0362 0.8551 1.0000\n O O45 1.0000 0.6732 0.1694 0.7733 1.0000\n O O46 1.0000 0.5839 0.5989 0.2715 1.0000\n O O47 1.0000 0.0982 0.7871 0.1790 1.0000\n O O48 1.0000 0.1224 0.1886 0.7047 1.0000\n Mn Mn1 1.0000 0.6526 0.4305 0.5791 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 32 and 6 that are 2.1800 Å from 32 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Fe2(CO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe2(CO3)4\n_chemical_formula_sum 'Li6 Fe4 C8 O24'\n_cell_volume 552.7661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1825 0.3131 0.8129 1\n Li Li1 1 0.8925 0.2539 0.0906 1\n Li Li2 1 0.3925 0.7461 0.9094 1\n Li Li3 1 0.6825 0.6869 0.1871 1\n Li Li4 1 0.6060 0.7514 0.5932 1\n Li Li5 1 0.1060 0.2486 0.4068 1\n Fe Fe6 1 0.3692 0.2969 0.1884 1\n Fe Fe7 1 0.8692 0.7031 0.8116 1\n Fe Fe8 1 0.1327 0.7998 0.6762 1\n Fe Fe9 1 0.6327 0.2002 0.3238 1\n C C10 1 0.1119 0.4974 0.0322 1\n C C11 1 0.6119 0.5026 0.9678 1\n C C12 1 0.4839 0.5264 0.3931 1\n C C13 1 0.9839 0.4736 0.6069 1\n C C14 1 0.0141 0.0298 0.8845 1\n C C15 1 0.5141 0.9702 0.1155 1\n C C16 1 0.3853 0.9988 0.5321 1\n C C17 1 0.8853 0.0012 0.4679 1\n O O18 1 0.1581 0.3646 0.1670 1\n O O19 1 0.4805 0.4747 0.9856 1\n O O20 1 0.6982 0.4087 0.0846 1\n O O21 1 0.1982 0.5913 0.9154 1\n O O22 1 0.9805 0.5253 0.0144 1\n O O23 1 0.9755 0.3626 0.5204 1\n O O24 1 0.6581 0.6354 0.8330 1\n O O25 1 0.6071 0.4520 0.3716 1\n O O26 1 0.3786 0.4837 0.3162 1\n O O27 1 0.8786 0.5163 0.6838 1\n O O28 1 0.1071 0.5480 0.6284 1\n O O29 1 0.5221 0.8342 0.0489 1\n O O30 1 0.4755 0.6374 0.4796 1\n O O31 1 0.9048 0.9183 0.9036 1\n O O32 1 0.1190 0.0080 0.7946 1\n O O33 1 0.6190 0.9920 0.2054 1\n O O34 1 0.4048 0.0817 0.0964 1\n O O35 1 0.3412 0.8667 0.6688 1\n O O36 1 0.0221 0.1658 0.9511 1\n O O37 1 0.0172 0.9729 0.4859 1\n O O38 1 0.7993 0.9022 0.5809 1\n O O39 1 0.2993 0.0978 0.4191 1\n O O40 1 0.5172 0.0271 0.5141 1\n O O41 1 0.8412 0.1333 0.3312 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Fe4C8O24Br\n_chemical_formula_sum \"Li6 Fe4 C8 O24 Br1\"\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1825 0.3131 0.8129 1.0000\n Li Li2 1.0000 0.8925 0.2539 0.0906 1.0000\n Li Li3 1.0000 0.3925 0.7461 0.9094 1.0000\n Li Li4 1.0000 0.6825 0.6869 0.1871 1.0000\n Li Li5 1.0000 0.6060 0.7514 0.5932 1.0000\n Li Li6 1.0000 0.1060 0.2486 0.4068 1.0000\n Fe Fe1 1.0000 0.3692 0.2969 0.1884 1.0000\n Fe Fe2 1.0000 0.8692 0.7031 0.8116 1.0000\n Fe Fe3 1.0000 0.1327 0.7998 0.6762 1.0000\n Fe Fe4 1.0000 0.6327 0.2002 0.3238 1.0000\n C C1 1.0000 0.1119 0.4974 0.0322 1.0000\n C C2 1.0000 0.6119 0.5026 0.9678 1.0000\n C C3 1.0000 0.4839 0.5264 0.3931 1.0000\n C C4 1.0000 0.9839 0.4736 0.6069 1.0000\n C C5 1.0000 0.0141 0.0298 0.8845 1.0000\n C C6 1.0000 0.5141 0.9702 0.1155 1.0000\n C C7 1.0000 0.3853 0.9988 0.5321 1.0000\n C C8 1.0000 0.8853 0.0012 0.4679 1.0000\n O O1 1.0000 0.1581 0.3646 0.1670 1.0000\n O O2 1.0000 0.4805 0.4747 0.9856 1.0000\n O O3 1.0000 0.6982 0.4087 0.0846 1.0000\n O O4 1.0000 0.1982 0.5913 0.9154 1.0000\n O O5 1.0000 0.9805 0.5253 0.0144 1.0000\n O O6 1.0000 0.9755 0.3626 0.5204 1.0000\n O O7 1.0000 0.6581 0.6354 0.8330 1.0000\n O O8 1.0000 0.6071 0.4520 0.3716 1.0000\n O O9 1.0000 0.3786 0.4837 0.3162 1.0000\n O O10 1.0000 0.8786 0.5163 0.6838 1.0000\n O O11 1.0000 0.1071 0.5480 0.6284 1.0000\n O O12 1.0000 0.5221 0.8342 0.0489 1.0000\n O O13 1.0000 0.4755 0.6374 0.4796 1.0000\n O O14 1.0000 0.9048 0.9183 0.9036 1.0000\n O O15 1.0000 0.1190 0.0080 0.7946 1.0000\n O O16 1.0000 0.6190 0.9920 0.2054 1.0000\n O O17 1.0000 0.4048 0.0817 0.0964 1.0000\n O O18 1.0000 0.3412 0.8667 0.6688 1.0000\n O O19 1.0000 0.0221 0.1658 0.9511 1.0000\n O O20 1.0000 0.0172 0.9729 0.4859 1.0000\n O O21 1.0000 0.7993 0.9022 0.5809 1.0000\n O O22 1.0000 0.2993 0.0978 0.4191 1.0000\n O O23 1.0000 0.5172 0.0271 0.5141 1.0000\n O O24 1.0000 0.8412 0.1333 0.3312 1.0000\n Br Br1 1.0000 0.2197 0.1242 0.5507 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 27 and 21 that are 1.5500 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2FeCu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeCu(PO4)2\n_chemical_formula_sum 'Li4 Fe2 Cu2 P4 O16'\n_cell_volume 287.3216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Fe Fe4 1 0.7500 0.4787 0.7811 1\n Fe Fe5 1 0.2500 0.5213 0.2189 1\n Cu Cu6 1 0.2500 0.9485 0.7154 1\n Cu Cu7 1 0.7500 0.0515 0.2846 1\n P P8 1 0.2500 0.4193 0.9031 1\n P P9 1 0.7500 0.9207 0.5931 1\n P P10 1 0.2500 0.0793 0.4069 1\n P P11 1 0.7500 0.5807 0.0969 1\n O O12 1 0.7500 0.7078 0.9536 1\n O O13 1 0.2500 0.7496 0.8984 1\n O O14 1 0.0415 0.2940 0.8350 1\n O O15 1 0.4585 0.2940 0.8350 1\n O O16 1 0.5484 0.7756 0.6656 1\n O O17 1 0.9516 0.7756 0.6656 1\n O O18 1 0.7500 0.2442 0.5963 1\n O O19 1 0.2500 0.1938 0.5515 1\n O O20 1 0.7500 0.8062 0.4485 1\n O O21 1 0.2500 0.7558 0.4037 1\n O O22 1 0.0484 0.2244 0.3344 1\n O O23 1 0.4516 0.2244 0.3344 1\n O O24 1 0.5415 0.7060 0.1650 1\n O O25 1 0.9585 0.7060 0.1650 1\n O O26 1 0.7500 0.2504 0.1016 1\n O O27 1 0.2500 0.2922 0.0464 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe2Cu2P4O16Al\n_chemical_formula_sum \"Li4 Fe2 Cu2 P4 O16 Al1\"\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.4787 0.7811 1.0000\n Fe Fe2 1.0000 0.2500 0.5213 0.2189 1.0000\n Cu Cu1 1.0000 0.2500 0.9485 0.7154 1.0000\n Cu Cu2 1.0000 0.7500 0.0515 0.2846 1.0000\n P P1 1.0000 0.2500 0.4193 0.9031 1.0000\n P P2 1.0000 0.7500 0.9207 0.5931 1.0000\n P P3 1.0000 0.2500 0.0793 0.4069 1.0000\n P P4 1.0000 0.7500 0.5807 0.0969 1.0000\n O O1 1.0000 0.7500 0.7078 0.9536 1.0000\n O O2 1.0000 0.2500 0.7496 0.8984 1.0000\n O O3 1.0000 0.0415 0.2940 0.8350 1.0000\n O O4 1.0000 0.4585 0.2940 0.8350 1.0000\n O O5 1.0000 0.5484 0.7756 0.6656 1.0000\n O O6 1.0000 0.9516 0.7756 0.6656 1.0000\n O O7 1.0000 0.7500 0.2442 0.5963 1.0000\n O O8 1.0000 0.2500 0.1938 0.5515 1.0000\n O O9 1.0000 0.7500 0.8062 0.4485 1.0000\n O O10 1.0000 0.2500 0.7558 0.4037 1.0000\n O O11 1.0000 0.0484 0.2244 0.3344 1.0000\n O O12 1.0000 0.4516 0.2244 0.3344 1.0000\n O O13 1.0000 0.5415 0.7060 0.1650 1.0000\n O O14 1.0000 0.9585 0.7060 0.1650 1.0000\n O O15 1.0000 0.7500 0.2504 0.1016 1.0000\n O O16 1.0000 0.2500 0.2922 0.0464 1.0000\n Al Al1 1.0000 0.2500 0.4616 0.1769 1.0000\n" + }, + { + "action_prompt": "Insert Os between atoms at indices 17 and 0 that are 1.3200 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 222.1654\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 0.2558 1.0000 1\n Li Li1 1 1.0000 0.7558 1.0000 1\n Li Li2 1 0.3333 0.3275 0.3333 1\n Li Li3 1 0.3333 0.8275 0.3334 1\n Li Li4 1 0.6665 0.1788 0.6670 1\n Li Li5 1 0.6665 0.6788 0.6670 1\n Li Li6 1 0.6669 0.4045 0.6663 1\n Li Li7 1 0.6669 0.9045 0.6663 1\n V V8 1 0.9963 0.9957 0.0074 1\n V V9 1 0.3371 0.5876 0.3259 1\n V V10 1 0.9963 0.4956 0.0075 1\n V V11 1 0.3371 0.0878 0.3259 1\n O O12 1 0.5004 0.1172 0.9992 1\n O O13 1 0.5004 0.6172 0.9992 1\n O O14 1 0.8330 0.4661 0.3342 1\n O O15 1 0.8330 0.9661 0.3341 1\n O O16 1 0.5038 0.3851 0.9924 1\n O O17 1 0.5038 0.8851 0.9924 1\n O O18 1 0.8296 0.1982 0.3410 1\n O O19 1 0.8295 0.6982 0.3410 1\n F F20 1 0.1666 0.0417 0.6666 1\n F F21 1 0.1666 0.5417 0.6666 1\n F F22 1 0.1666 0.2917 0.6667 1\n F F23 1 0.1666 0.7917 0.6667 1\n", + "output": "data_image0\n_chemical_formula_structural Li8V4O8F4Os\n_chemical_formula_sum \"Li8 V4 O8 F4 Os1\"\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 0.2558 1.0000 1.0000\n Li Li2 1.0000 1.0000 0.7558 1.0000 1.0000\n Li Li3 1.0000 0.3333 0.3275 0.3333 1.0000\n Li Li4 1.0000 0.3333 0.8275 0.3334 1.0000\n Li Li5 1.0000 0.6665 0.1788 0.6670 1.0000\n Li Li6 1.0000 0.6665 0.6788 0.6670 1.0000\n Li Li7 1.0000 0.6669 0.4045 0.6663 1.0000\n Li Li8 1.0000 0.6669 0.9045 0.6663 1.0000\n V V1 1.0000 0.9963 0.9957 0.0074 1.0000\n V V2 1.0000 0.3371 0.5876 0.3259 1.0000\n V V3 1.0000 0.9963 0.4956 0.0075 1.0000\n V V4 1.0000 0.3371 0.0878 0.3259 1.0000\n O O1 1.0000 0.5004 0.1172 0.9992 1.0000\n O O2 1.0000 0.5004 0.6172 0.9992 1.0000\n O O3 1.0000 0.8330 0.4661 0.3342 1.0000\n O O4 1.0000 0.8330 0.9661 0.3341 1.0000\n O O5 1.0000 0.5038 0.3851 0.9924 1.0000\n O O6 1.0000 0.5038 0.8851 0.9924 1.0000\n O O7 1.0000 0.8296 0.1982 0.3410 1.0000\n O O8 1.0000 0.8295 0.6982 0.3410 1.0000\n F F1 1.0000 0.1666 0.0417 0.6666 1.0000\n F F2 1.0000 0.1666 0.5417 0.6666 1.0000\n F F3 1.0000 0.1666 0.2917 0.6667 1.0000\n F F4 1.0000 0.1666 0.7917 0.6667 1.0000\n Os Os1 1.0000 0.5898 0.7760 0.9937 1.0000\n" + }, + { + "action_prompt": "Insert Fe between atoms at indices 26 and 33 that are 7.2300 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe12 O12 F12'\n_cell_volume 418.0334\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.9899 0.0076 1\n Fe Fe1 1 0.0000 0.4942 0.0107 1\n Fe Fe2 1 0.5000 0.2424 0.1492 1\n Fe Fe3 1 0.5000 0.7448 0.1496 1\n Fe Fe4 1 0.0000 0.9897 0.3413 1\n Fe Fe5 1 0.0000 0.4931 0.3434 1\n Fe Fe6 1 0.5000 0.7439 0.4874 1\n Fe Fe7 1 0.5000 0.2746 0.5056 1\n Fe Fe8 1 0.0000 0.9947 0.6796 1\n Fe Fe9 1 0.0000 0.4863 0.6742 1\n Fe Fe10 1 0.5000 0.2455 0.8208 1\n Fe Fe11 1 0.5000 0.7743 0.8397 1\n O O12 1 0.5000 0.4018 0.0630 1\n O O13 1 0.5000 0.9042 0.0674 1\n O O14 1 0.0000 0.1480 0.1010 1\n O O15 1 0.0000 0.6516 0.0994 1\n O O16 1 0.5000 0.3975 0.3949 1\n O O17 1 0.5000 0.9060 0.3990 1\n O O18 1 0.0000 0.6511 0.4338 1\n O O19 1 0.0000 0.3527 0.5673 1\n O O20 1 0.5000 0.4092 0.7361 1\n O O21 1 0.5000 0.8993 0.7290 1\n O O22 1 0.0000 0.1539 0.7661 1\n O O23 1 0.0000 0.8523 0.9009 1\n F F24 1 0.0000 0.3463 0.2305 1\n F F25 1 0.0000 0.8493 0.2328 1\n F F26 1 0.5000 0.0983 0.2710 1\n F F27 1 0.5000 0.5983 0.2665 1\n F F28 1 0.0000 0.1542 0.4350 1\n F F29 1 0.0000 0.8484 0.5632 1\n F F30 1 0.5000 0.0951 0.5962 1\n F F31 1 0.5000 0.6060 0.6049 1\n F F32 1 0.0000 0.6555 0.7698 1\n F F33 1 0.0000 0.3480 0.8984 1\n F F34 1 0.5000 0.1051 0.9338 1\n F F35 1 0.5000 0.5943 0.9308 1\n", + "output": "data_image0\n_chemical_formula_structural Fe12O12F12Fe\n_chemical_formula_sum \"Fe13 O12 F12\"\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.9899 0.0076 1.0000\n Fe Fe2 1.0000 0.0000 0.4942 0.0107 1.0000\n Fe Fe3 1.0000 0.5000 0.2424 0.1492 1.0000\n Fe Fe4 1.0000 0.5000 0.7448 0.1496 1.0000\n Fe Fe5 1.0000 0.0000 0.9897 0.3413 1.0000\n Fe Fe6 1.0000 0.0000 0.4931 0.3434 1.0000\n Fe Fe7 1.0000 0.5000 0.7439 0.4874 1.0000\n Fe Fe8 1.0000 0.5000 0.2746 0.5056 1.0000\n Fe Fe9 1.0000 0.0000 0.9947 0.6796 1.0000\n Fe Fe10 1.0000 0.0000 0.4863 0.6742 1.0000\n Fe Fe11 1.0000 0.5000 0.2455 0.8208 1.0000\n Fe Fe12 1.0000 0.5000 0.7743 0.8397 1.0000\n O O1 1.0000 0.5000 0.4018 0.0630 1.0000\n O O2 1.0000 0.5000 0.9042 0.0674 1.0000\n O O3 1.0000 0.0000 0.1480 0.1010 1.0000\n O O4 1.0000 0.0000 0.6516 0.0994 1.0000\n O O5 1.0000 0.5000 0.3975 0.3949 1.0000\n O O6 1.0000 0.5000 0.9060 0.3990 1.0000\n O O7 1.0000 0.0000 0.6511 0.4338 1.0000\n O O8 1.0000 0.0000 0.3527 0.5673 1.0000\n O O9 1.0000 0.5000 0.4092 0.7361 1.0000\n O O10 1.0000 0.5000 0.8993 0.7290 1.0000\n O O11 1.0000 0.0000 0.1539 0.7661 1.0000\n O O12 1.0000 0.0000 0.8523 0.9009 1.0000\n F F1 1.0000 0.0000 0.3463 0.2305 1.0000\n F F2 1.0000 0.0000 0.8493 0.2328 1.0000\n F F3 1.0000 0.5000 0.0983 0.2710 1.0000\n F F4 1.0000 0.5000 0.5983 0.2665 1.0000\n F F5 1.0000 0.0000 0.1542 0.4350 1.0000\n F F6 1.0000 0.0000 0.8484 0.5632 1.0000\n F F7 1.0000 0.5000 0.0951 0.5962 1.0000\n F F8 1.0000 0.5000 0.6060 0.6049 1.0000\n F F9 1.0000 0.0000 0.6555 0.7698 1.0000\n F F10 1.0000 0.0000 0.3480 0.8984 1.0000\n F F11 1.0000 0.5000 0.1051 0.9338 1.0000\n F F12 1.0000 0.5000 0.5943 0.9308 1.0000\n Fe Fe13 1.0000 0.1127 0.2917 0.7570 1.0000\n" + }, + { + "action_prompt": "Insert Eu between atoms at indices 18 and 17 that are 1.2500 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 217.2603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5835 0.9149 0.7495 1\n Li Li1 1 0.0831 0.4191 0.2515 1\n Li Li2 1 0.8322 0.1669 0.4999 1\n Li Li3 1 0.3352 0.6661 0.9996 1\n Li Li4 1 0.7506 0.7499 0.2516 1\n Li Li5 1 0.2495 0.2497 0.7499 1\n Li Li6 1 0.4174 0.0828 0.2492 1\n Li Li7 1 0.9163 0.5839 0.7481 1\n V V8 1 0.6413 0.3243 0.9930 1\n V V9 1 0.0245 0.0080 0.0076 1\n V V10 1 0.1453 0.8282 0.4941 1\n V V11 1 0.5244 0.5073 0.5066 1\n O O12 1 0.8304 0.6659 0.4995 1\n O O13 1 0.3336 0.1682 0.9996 1\n O O14 1 0.0849 0.9140 0.2492 1\n O O15 1 0.5816 0.4172 0.7503 1\n O O16 1 0.9170 0.0780 0.7574 1\n O O17 1 0.4143 0.5805 0.2619 1\n O O18 1 0.2485 0.7547 0.7429 1\n O O19 1 0.7537 0.2523 0.2385 1\n F F20 1 0.4816 0.9959 0.4941 1\n F F21 1 0.9773 0.4925 0.9924 1\n F F22 1 0.1878 0.3386 0.5053 1\n F F23 1 0.6861 0.8412 0.0082 1\n", + "output": "data_image0\n_chemical_formula_structural Li8V4O8F4Eu\n_chemical_formula_sum \"Li8 V4 O8 F4 Eu1\"\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5835 0.9149 0.7495 1.0000\n Li Li2 1.0000 0.0831 0.4191 0.2515 1.0000\n Li Li3 1.0000 0.8322 0.1669 0.4999 1.0000\n Li Li4 1.0000 0.3352 0.6661 0.9996 1.0000\n Li Li5 1.0000 0.7506 0.7499 0.2516 1.0000\n Li Li6 1.0000 0.2495 0.2497 0.7499 1.0000\n Li Li7 1.0000 0.4174 0.0828 0.2492 1.0000\n Li Li8 1.0000 0.9163 0.5839 0.7481 1.0000\n V V1 1.0000 0.6413 0.3243 0.9930 1.0000\n V V2 1.0000 0.0245 0.0080 0.0076 1.0000\n V V3 1.0000 0.1453 0.8282 0.4941 1.0000\n V V4 1.0000 0.5244 0.5073 0.5066 1.0000\n O O1 1.0000 0.8304 0.6659 0.4995 1.0000\n O O2 1.0000 0.3336 0.1682 0.9996 1.0000\n O O3 1.0000 0.0849 0.9140 0.2492 1.0000\n O O4 1.0000 0.5816 0.4172 0.7503 1.0000\n O O5 1.0000 0.9170 0.0780 0.7574 1.0000\n O O6 1.0000 0.4143 0.5805 0.2619 1.0000\n O O7 1.0000 0.2485 0.7547 0.7429 1.0000\n O O8 1.0000 0.7537 0.2523 0.2385 1.0000\n F F1 1.0000 0.4816 0.9959 0.4941 1.0000\n F F2 1.0000 0.9773 0.4925 0.9924 1.0000\n F F3 1.0000 0.1878 0.3386 0.5053 1.0000\n F F4 1.0000 0.6861 0.8412 0.0082 1.0000\n Eu Eu1 1.0000 0.3224 0.6771 0.5286 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 4 and 0 that are 3.9100 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3OF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF8\n_chemical_formula_sum 'Mn12 O4 F32'\n_cell_volume 603.6251\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1955 0.8430 0.8366 1\n Mn Mn1 1 0.1542 0.8412 0.5865 1\n Mn Mn2 1 0.1892 0.8479 0.0865 1\n Mn Mn3 1 0.1540 0.8489 0.3366 1\n Mn Mn4 1 0.8045 0.1570 0.1634 1\n Mn Mn5 1 0.8460 0.1511 0.6634 1\n Mn Mn6 1 0.8458 0.1588 0.4135 1\n Mn Mn7 1 0.8108 0.1521 0.9135 1\n Mn Mn8 1 0.4838 0.4977 0.2500 1\n Mn Mn9 1 0.5162 0.5023 0.7500 1\n Mn Mn10 1 0.5000 0.5000 0.0000 1\n Mn Mn11 1 0.5000 0.5000 0.5000 1\n O O12 1 0.8843 0.8813 0.6241 1\n O O13 1 0.1157 0.1187 0.3759 1\n O O14 1 0.5045 0.8829 0.8753 1\n O O15 1 0.4955 0.1171 0.1247 1\n F F16 1 0.8815 0.8855 0.1244 1\n F F17 1 0.7676 0.8403 0.9579 1\n F F18 1 0.7761 0.8413 0.4585 1\n F F19 1 0.1185 0.1145 0.8756 1\n F F20 1 0.1485 0.2219 0.2072 1\n F F21 1 0.1813 0.2295 0.7080 1\n F F22 1 0.5008 0.8911 0.3758 1\n F F23 1 0.4992 0.1089 0.6242 1\n F F24 1 0.1593 0.4289 0.9587 1\n F F25 1 0.1681 0.4412 0.4581 1\n F F26 1 0.1071 0.5005 0.1248 1\n F F27 1 0.1088 0.4962 0.6251 1\n F F28 1 0.4258 0.1648 0.2929 1\n F F29 1 0.4481 0.1726 0.7935 1\n F F30 1 0.5600 0.2289 0.9569 1\n F F31 1 0.5742 0.2379 0.4579 1\n F F32 1 0.7601 0.4261 0.2091 1\n F F33 1 0.7820 0.4224 0.7083 1\n F F34 1 0.8929 0.4995 0.8752 1\n F F35 1 0.8912 0.5038 0.3749 1\n F F36 1 0.2324 0.1597 0.0421 1\n F F37 1 0.2239 0.1587 0.5415 1\n F F38 1 0.8319 0.5588 0.5419 1\n F F39 1 0.8407 0.5711 0.0413 1\n F F40 1 0.8515 0.7781 0.7928 1\n F F41 1 0.8187 0.7705 0.2920 1\n F F42 1 0.2180 0.5776 0.2917 1\n F F43 1 0.2399 0.5739 0.7909 1\n F F44 1 0.5519 0.8274 0.2065 1\n F F45 1 0.5742 0.8352 0.7071 1\n F F46 1 0.4258 0.7621 0.5421 1\n F F47 1 0.4400 0.7711 0.0431 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O4F32Y\n_chemical_formula_sum \"Mn12 O4 F32 Y1\"\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1955 0.8430 0.8366 1.0000\n Mn Mn2 1.0000 0.1542 0.8412 0.5865 1.0000\n Mn Mn3 1.0000 0.1892 0.8479 0.0865 1.0000\n Mn Mn4 1.0000 0.1540 0.8489 0.3366 1.0000\n Mn Mn5 1.0000 0.8045 0.1570 0.1634 1.0000\n Mn Mn6 1.0000 0.8460 0.1511 0.6634 1.0000\n Mn Mn7 1.0000 0.8458 0.1588 0.4135 1.0000\n Mn Mn8 1.0000 0.8108 0.1521 0.9135 1.0000\n Mn Mn9 1.0000 0.4838 0.4977 0.2500 1.0000\n Mn Mn10 1.0000 0.5162 0.5023 0.7500 1.0000\n Mn Mn11 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.8843 0.8813 0.6241 1.0000\n O O2 1.0000 0.1157 0.1187 0.3759 1.0000\n O O3 1.0000 0.5045 0.8829 0.8753 1.0000\n O O4 1.0000 0.4955 0.1171 0.1247 1.0000\n F F1 1.0000 0.8815 0.8855 0.1244 1.0000\n F F2 1.0000 0.7676 0.8403 0.9579 1.0000\n F F3 1.0000 0.7761 0.8413 0.4585 1.0000\n F F4 1.0000 0.1185 0.1145 0.8756 1.0000\n F F5 1.0000 0.1485 0.2219 0.2072 1.0000\n F F6 1.0000 0.1813 0.2295 0.7080 1.0000\n F F7 1.0000 0.5008 0.8911 0.3758 1.0000\n F F8 1.0000 0.4992 0.1089 0.6242 1.0000\n F F9 1.0000 0.1593 0.4289 0.9587 1.0000\n F F10 1.0000 0.1681 0.4412 0.4581 1.0000\n F F11 1.0000 0.1071 0.5005 0.1248 1.0000\n F F12 1.0000 0.1088 0.4962 0.6251 1.0000\n F F13 1.0000 0.4258 0.1648 0.2929 1.0000\n F F14 1.0000 0.4481 0.1726 0.7935 1.0000\n F F15 1.0000 0.5600 0.2289 0.9569 1.0000\n F F16 1.0000 0.5742 0.2379 0.4579 1.0000\n F F17 1.0000 0.7601 0.4261 0.2091 1.0000\n F F18 1.0000 0.7820 0.4224 0.7083 1.0000\n F F19 1.0000 0.8929 0.4995 0.8752 1.0000\n F F20 1.0000 0.8912 0.5038 0.3749 1.0000\n F F21 1.0000 0.2324 0.1597 0.0421 1.0000\n F F22 1.0000 0.2239 0.1587 0.5415 1.0000\n F F23 1.0000 0.8319 0.5588 0.5419 1.0000\n F F24 1.0000 0.8407 0.5711 0.0413 1.0000\n F F25 1.0000 0.8515 0.7781 0.7928 1.0000\n F F26 1.0000 0.8187 0.7705 0.2920 1.0000\n F F27 1.0000 0.2180 0.5776 0.2917 1.0000\n F F28 1.0000 0.2399 0.5739 0.7909 1.0000\n F F29 1.0000 0.5519 0.8274 0.2065 1.0000\n F F30 1.0000 0.5742 0.8352 0.7071 1.0000\n F F31 1.0000 0.4258 0.7621 0.5421 1.0000\n F F32 1.0000 0.4400 0.7711 0.0431 1.0000\n Y Y1 1.0000 0.6781 0.2995 0.3032 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 20 and 17 that are 2.3400 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 379.3496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0103 0.9852 0.0001 1\n V V1 1 0.5174 0.1085 0.3309 1\n V V2 1 0.9802 0.2767 0.6642 1\n V V3 1 0.5278 0.4562 0.9966 1\n V V4 1 0.9804 0.6096 0.3311 1\n V V5 1 0.5173 0.7757 0.6642 1\n O O6 1 0.7974 0.0267 0.6408 1\n O O7 1 0.7090 0.2068 0.9754 1\n O O8 1 0.7973 0.3597 0.3078 1\n O O9 1 0.6988 0.5269 0.6410 1\n O O10 1 0.6988 0.8597 0.3076 1\n F F11 1 0.2820 0.1478 0.6938 1\n F F12 1 0.9080 0.0553 0.1216 1\n F F13 1 0.5883 0.2301 0.4534 1\n F F14 1 0.9071 0.3970 0.7864 1\n F F15 1 0.4116 0.1501 0.2150 1\n F F16 1 0.0827 0.3182 0.5477 1\n F F17 1 0.4085 0.4751 0.8803 1\n F F18 1 0.7996 0.6892 0.9732 1\n F F19 1 0.2205 0.2995 0.0272 1\n F F20 1 0.2819 0.4808 0.3611 1\n F F21 1 0.2140 0.6458 0.6942 1\n F F22 1 0.5827 0.5660 0.1211 1\n F F23 1 0.9072 0.7309 0.4533 1\n F F24 1 0.5877 0.8976 0.7867 1\n F F25 1 0.0828 0.6497 0.2145 1\n F F26 1 0.4118 0.8162 0.5481 1\n F F27 1 0.0814 0.9759 0.8768 1\n F F28 1 0.2935 0.8039 0.0250 1\n F F29 1 0.2139 0.9789 0.3610 1\n", + "output": "data_image0\n_chemical_formula_structural V6O5F19Ca\n_chemical_formula_sum \"V6 O5 F19 Ca1\"\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0103 0.9852 0.0001 1.0000\n V V2 1.0000 0.5174 0.1085 0.3309 1.0000\n V V3 1.0000 0.9802 0.2767 0.6642 1.0000\n V V4 1.0000 0.5278 0.4562 0.9966 1.0000\n V V5 1.0000 0.9804 0.6096 0.3311 1.0000\n V V6 1.0000 0.5173 0.7757 0.6642 1.0000\n O O1 1.0000 0.7974 0.0267 0.6408 1.0000\n O O2 1.0000 0.7090 0.2068 0.9754 1.0000\n O O3 1.0000 0.7973 0.3597 0.3078 1.0000\n O O4 1.0000 0.6988 0.5269 0.6410 1.0000\n O O5 1.0000 0.6988 0.8597 0.3076 1.0000\n F F1 1.0000 0.2820 0.1478 0.6938 1.0000\n F F2 1.0000 0.9080 0.0553 0.1216 1.0000\n F F3 1.0000 0.5883 0.2301 0.4534 1.0000\n F F4 1.0000 0.9071 0.3970 0.7864 1.0000\n F F5 1.0000 0.4116 0.1501 0.2150 1.0000\n F F6 1.0000 0.0827 0.3182 0.5477 1.0000\n F F7 1.0000 0.4085 0.4751 0.8803 1.0000\n F F8 1.0000 0.7996 0.6892 0.9732 1.0000\n F F9 1.0000 0.2205 0.2995 0.0272 1.0000\n F F10 1.0000 0.2819 0.4808 0.3611 1.0000\n F F11 1.0000 0.2140 0.6458 0.6942 1.0000\n F F12 1.0000 0.5827 0.5660 0.1211 1.0000\n F F13 1.0000 0.9072 0.7309 0.4533 1.0000\n F F14 1.0000 0.5877 0.8976 0.7867 1.0000\n F F15 1.0000 0.0828 0.6497 0.2145 1.0000\n F F16 1.0000 0.4118 0.8162 0.5481 1.0000\n F F17 1.0000 0.0814 0.9759 0.8768 1.0000\n F F18 1.0000 0.2935 0.8039 0.0250 1.0000\n F F19 1.0000 0.2139 0.9789 0.3610 1.0000\n Ca Ca1 1.0000 0.3228 0.4790 0.5291 1.0000\n" + }, + { + "action_prompt": "Insert Bh between atoms at indices 40 and 56 that are 2.4900 Å from 40 in the cif file.", + "input": "# generated using pymatgen\ndata_LiSb4P7O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSb4P7O24\n_chemical_formula_sum 'Li2 Sb8 P14 O48'\n_cell_volume 1121.8702\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5881 0.2670 0.6277 1\n Li Li1 1 0.4119 0.7330 0.3723 1\n Sb Sb2 1 0.5011 0.9058 0.7468 1\n Sb Sb3 1 0.9871 0.3569 0.0700 1\n Sb Sb4 1 0.5234 0.6597 0.8897 1\n Sb Sb5 1 0.9827 0.8080 0.4020 1\n Sb Sb6 1 0.0173 0.1920 0.5980 1\n Sb Sb7 1 0.4766 0.3403 0.1103 1\n Sb Sb8 1 0.0129 0.6431 0.9300 1\n Sb Sb9 1 0.4989 0.0942 0.2532 1\n P P10 1 0.7856 0.7937 0.7638 1\n P P11 1 0.2023 0.6182 0.4261 1\n P P12 1 0.2119 0.9512 0.2785 1\n P P13 1 0.2607 0.0434 0.7647 1\n P P14 1 0.2558 0.3930 0.5150 1\n P P15 1 0.7398 0.1663 0.1241 1\n P P16 1 0.7400 0.5228 0.0504 1\n P P17 1 0.2600 0.4772 0.9496 1\n P P18 1 0.2602 0.8337 0.8759 1\n P P19 1 0.7442 0.6070 0.4850 1\n P P20 1 0.7393 0.9566 0.2353 1\n P P21 1 0.7881 0.0488 0.7215 1\n P P22 1 0.7977 0.3818 0.5739 1\n P P23 1 0.2144 0.2063 0.2362 1\n O O24 1 0.8434 0.1757 0.8593 1\n O O25 1 0.6199 0.9745 0.6423 1\n O O26 1 0.6537 0.0645 0.9679 1\n O O27 1 0.0890 0.2222 0.1394 1\n O O28 1 0.3619 0.7275 0.5079 1\n O O29 1 0.1655 0.5475 0.2727 1\n O O30 1 0.6648 0.5638 0.9328 1\n O O31 1 0.6666 0.7926 0.7990 1\n O O32 1 0.1906 0.5014 0.4826 1\n O O33 1 0.3720 0.0204 0.7191 1\n O O34 1 0.2959 0.3330 0.3939 1\n O O35 1 0.1497 0.0633 0.2416 1\n O O36 1 0.1580 0.9204 0.3725 1\n O O37 1 0.3975 0.4676 0.6517 1\n O O38 1 0.8401 0.4630 0.0131 1\n O O39 1 0.0994 0.6787 0.4505 1\n O O40 1 0.8711 0.2950 0.1630 1\n O O41 1 0.3320 0.1771 0.9021 1\n O O42 1 0.1909 0.9125 0.7894 1\n O O43 1 0.1364 0.2733 0.4953 1\n O O44 1 0.1319 0.0374 0.6453 1\n O O45 1 0.3526 0.7857 0.8168 1\n O O46 1 0.3824 0.5910 0.9571 1\n O O47 1 0.8270 0.6517 0.1967 1\n O O48 1 0.1730 0.3483 0.8033 1\n O O49 1 0.6176 0.4090 0.0429 1\n O O50 1 0.6474 0.2143 0.1832 1\n O O51 1 0.8681 0.9626 0.3547 1\n O O52 1 0.8636 0.7267 0.5047 1\n O O53 1 0.8091 0.0875 0.2106 1\n O O54 1 0.6680 0.8229 0.0979 1\n O O55 1 0.1289 0.7050 0.8370 1\n O O56 1 0.9006 0.3213 0.5495 1\n O O57 1 0.1599 0.5370 0.9869 1\n O O58 1 0.6025 0.5324 0.3483 1\n O O59 1 0.8419 0.0796 0.6275 1\n O O60 1 0.8503 0.9367 0.7584 1\n O O61 1 0.7041 0.6670 0.6061 1\n O O62 1 0.6280 0.9796 0.2809 1\n O O63 1 0.8094 0.4986 0.5174 1\n O O64 1 0.3334 0.2074 0.2010 1\n O O65 1 0.3352 0.4362 0.0672 1\n O O66 1 0.8345 0.4525 0.7273 1\n O O67 1 0.6381 0.2725 0.4921 1\n O O68 1 0.9110 0.7778 0.8606 1\n O O69 1 0.3463 0.9355 0.0321 1\n O O70 1 0.3801 0.0255 0.3577 1\n O O71 1 0.1566 0.8243 0.1407 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Sb8P14O48Bh\n_chemical_formula_sum \"Li2 Sb8 P14 O48 Bh1\"\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5881 0.2670 0.6277 1.0000\n Li Li2 1.0000 0.4119 0.7330 0.3723 1.0000\n Sb Sb1 1.0000 0.5011 0.9058 0.7468 1.0000\n Sb Sb2 1.0000 0.9871 0.3569 0.0700 1.0000\n Sb Sb3 1.0000 0.5234 0.6597 0.8897 1.0000\n Sb Sb4 1.0000 0.9827 0.8080 0.4020 1.0000\n Sb Sb5 1.0000 0.0173 0.1920 0.5980 1.0000\n Sb Sb6 1.0000 0.4766 0.3403 0.1103 1.0000\n Sb Sb7 1.0000 0.0129 0.6431 0.9300 1.0000\n Sb Sb8 1.0000 0.4989 0.0942 0.2532 1.0000\n P P1 1.0000 0.7856 0.7937 0.7638 1.0000\n P P2 1.0000 0.2023 0.6182 0.4261 1.0000\n P P3 1.0000 0.2119 0.9512 0.2785 1.0000\n P P4 1.0000 0.2607 0.0434 0.7647 1.0000\n P P5 1.0000 0.2558 0.3930 0.5150 1.0000\n P P6 1.0000 0.7398 0.1663 0.1241 1.0000\n P P7 1.0000 0.7400 0.5228 0.0504 1.0000\n P P8 1.0000 0.2600 0.4772 0.9496 1.0000\n P P9 1.0000 0.2602 0.8337 0.8759 1.0000\n P P10 1.0000 0.7442 0.6070 0.4850 1.0000\n P P11 1.0000 0.7393 0.9566 0.2353 1.0000\n P P12 1.0000 0.7881 0.0488 0.7215 1.0000\n P P13 1.0000 0.7977 0.3818 0.5739 1.0000\n P P14 1.0000 0.2144 0.2063 0.2362 1.0000\n O O1 1.0000 0.8434 0.1757 0.8593 1.0000\n O O2 1.0000 0.6199 0.9745 0.6423 1.0000\n O O3 1.0000 0.6537 0.0645 0.9679 1.0000\n O O4 1.0000 0.0890 0.2222 0.1394 1.0000\n O O5 1.0000 0.3619 0.7275 0.5079 1.0000\n O O6 1.0000 0.1655 0.5475 0.2727 1.0000\n O O7 1.0000 0.6648 0.5638 0.9328 1.0000\n O O8 1.0000 0.6666 0.7926 0.7990 1.0000\n O O9 1.0000 0.1906 0.5014 0.4826 1.0000\n O O10 1.0000 0.3720 0.0204 0.7191 1.0000\n O O11 1.0000 0.2959 0.3330 0.3939 1.0000\n O O12 1.0000 0.1497 0.0633 0.2416 1.0000\n O O13 1.0000 0.1580 0.9204 0.3725 1.0000\n O O14 1.0000 0.3975 0.4676 0.6517 1.0000\n O O15 1.0000 0.8401 0.4630 0.0131 1.0000\n O O16 1.0000 0.0994 0.6787 0.4505 1.0000\n O O17 1.0000 0.8711 0.2950 0.1630 1.0000\n O O18 1.0000 0.3320 0.1771 0.9021 1.0000\n O O19 1.0000 0.1909 0.9125 0.7894 1.0000\n O O20 1.0000 0.1364 0.2733 0.4953 1.0000\n O O21 1.0000 0.1319 0.0374 0.6453 1.0000\n O O22 1.0000 0.3526 0.7857 0.8168 1.0000\n O O23 1.0000 0.3824 0.5910 0.9571 1.0000\n O O24 1.0000 0.8270 0.6517 0.1967 1.0000\n O O25 1.0000 0.1730 0.3483 0.8033 1.0000\n O O26 1.0000 0.6176 0.4090 0.0429 1.0000\n O O27 1.0000 0.6474 0.2143 0.1832 1.0000\n O O28 1.0000 0.8681 0.9626 0.3547 1.0000\n O O29 1.0000 0.8636 0.7267 0.5047 1.0000\n O O30 1.0000 0.8091 0.0875 0.2106 1.0000\n O O31 1.0000 0.6680 0.8229 0.0979 1.0000\n O O32 1.0000 0.1289 0.7050 0.8370 1.0000\n O O33 1.0000 0.9006 0.3213 0.5495 1.0000\n O O34 1.0000 0.1599 0.5370 0.9869 1.0000\n O O35 1.0000 0.6025 0.5324 0.3483 1.0000\n O O36 1.0000 0.8420 0.0796 0.6275 1.0000\n O O37 1.0000 0.8503 0.9367 0.7584 1.0000\n O O38 1.0000 0.7041 0.6670 0.6061 1.0000\n O O39 1.0000 0.6280 0.9796 0.2809 1.0000\n O O40 1.0000 0.8094 0.4986 0.5174 1.0000\n O O41 1.0000 0.3334 0.2074 0.2010 1.0000\n O O42 1.0000 0.3352 0.4362 0.0672 1.0000\n O O43 1.0000 0.8345 0.4525 0.7273 1.0000\n O O44 1.0000 0.6381 0.2725 0.4921 1.0000\n O O45 1.0000 0.9110 0.7778 0.8606 1.0000\n O O46 1.0000 0.3463 0.9355 0.0321 1.0000\n O O47 1.0000 0.3801 0.0255 0.3577 1.0000\n O O48 1.0000 0.1566 0.8243 0.1407 1.0000\n Bh Bh1 1.0000 0.8883 0.3103 0.3876 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 4 and 18 that are 2.6500 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3MnP2HO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnP2HO8\n_chemical_formula_sum 'Li6 Mn2 P4 H2 O16'\n_cell_volume 315.3996\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7935 0.0809 0.6839 1\n Li Li1 1 0.6400 0.1352 0.3881 1\n Li Li2 1 0.1400 0.8648 0.6119 1\n Li Li3 1 0.2935 0.9191 0.3161 1\n Li Li4 1 0.8465 0.6099 0.9443 1\n Li Li5 1 0.3465 0.3901 0.0557 1\n Mn Mn6 1 0.4965 0.7505 0.7481 1\n Mn Mn7 1 0.9965 0.2495 0.2519 1\n P P8 1 0.6425 0.1157 0.0262 1\n P P9 1 0.1425 0.8843 0.9738 1\n P P10 1 0.8577 0.6227 0.5292 1\n P P11 1 0.3577 0.3773 0.4708 1\n H H12 1 0.4996 0.7030 0.2423 1\n H H13 1 0.9996 0.2970 0.7577 1\n O O14 1 0.4805 0.1742 0.5732 1\n O O15 1 0.7951 0.2412 0.0860 1\n O O16 1 0.1848 0.0865 0.0936 1\n O O17 1 0.5537 0.9603 0.1999 1\n O O18 1 0.9805 0.8258 0.4268 1\n O O19 1 0.7085 0.7822 0.5649 1\n O O20 1 0.0537 0.0397 0.8001 1\n O O21 1 0.6848 0.9135 0.9064 1\n O O22 1 0.3222 0.6270 0.5526 1\n O O23 1 0.9281 0.4935 0.7232 1\n O O24 1 0.2951 0.7588 0.9140 1\n O O25 1 0.0341 0.6514 0.0772 1\n O O26 1 0.4281 0.5065 0.2768 1\n O O27 1 0.8222 0.3730 0.4474 1\n O O28 1 0.2085 0.2178 0.4351 1\n O O29 1 0.5341 0.3486 0.9228 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2P4H2O16Db\n_chemical_formula_sum \"Li6 Mn2 P4 H2 O16 Db1\"\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7935 0.0809 0.6839 1.0000\n Li Li2 1.0000 0.6400 0.1352 0.3881 1.0000\n Li Li3 1.0000 0.1400 0.8648 0.6119 1.0000\n Li Li4 1.0000 0.2935 0.9191 0.3161 1.0000\n Li Li5 1.0000 0.8465 0.6099 0.9443 1.0000\n Li Li6 1.0000 0.3465 0.3901 0.0557 1.0000\n Mn Mn1 1.0000 0.4965 0.7505 0.7481 1.0000\n Mn Mn2 1.0000 0.9965 0.2495 0.2519 1.0000\n P P1 1.0000 0.6425 0.1157 0.0262 1.0000\n P P2 1.0000 0.1425 0.8843 0.9738 1.0000\n P P3 1.0000 0.8577 0.6227 0.5292 1.0000\n P P4 1.0000 0.3577 0.3773 0.4708 1.0000\n H H1 1.0000 0.4996 0.7030 0.2423 1.0000\n H H2 1.0000 0.9996 0.2970 0.7577 1.0000\n O O1 1.0000 0.4805 0.1742 0.5732 1.0000\n O O2 1.0000 0.7951 0.2412 0.0860 1.0000\n O O3 1.0000 0.1848 0.0865 0.0936 1.0000\n O O4 1.0000 0.5537 0.9603 0.1999 1.0000\n O O5 1.0000 0.9805 0.8258 0.4268 1.0000\n O O6 1.0000 0.7085 0.7822 0.5649 1.0000\n O O7 1.0000 0.0537 0.0397 0.8001 1.0000\n O O8 1.0000 0.6848 0.9135 0.9064 1.0000\n O O9 1.0000 0.3222 0.6270 0.5526 1.0000\n O O10 1.0000 0.9281 0.4935 0.7232 1.0000\n O O11 1.0000 0.2951 0.7588 0.9140 1.0000\n O O12 1.0000 0.0341 0.6514 0.0772 1.0000\n O O13 1.0000 0.4281 0.5065 0.2768 1.0000\n O O14 1.0000 0.8222 0.3730 0.4474 1.0000\n O O15 1.0000 0.2085 0.2178 0.4351 1.0000\n O O16 1.0000 0.5341 0.3486 0.9228 1.0000\n Db Db1 1.0000 0.9340 0.7508 0.6067 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 1 and 3 that are 0.7800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Ag2Hg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2Hg5\n_chemical_formula_sum 'Ag4 Hg10'\n_cell_volume 325.5149\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.6809 0.1809 0.5000 1\n Ag Ag1 1 0.1809 0.3191 0.5000 1\n Ag Ag2 1 0.8191 0.6809 0.5000 1\n Ag Ag3 1 0.3191 0.8191 0.5000 1\n Hg Hg4 1 0.5000 0.0000 0.0000 1\n Hg Hg5 1 0.2013 0.0629 0.0000 1\n Hg Hg6 1 0.9371 0.2013 0.0000 1\n Hg Hg7 1 0.4371 0.2987 0.0000 1\n Hg Hg8 1 0.7013 0.4371 0.0000 1\n Hg Hg9 1 0.0000 0.5000 0.0000 1\n Hg Hg10 1 0.2987 0.5629 0.0000 1\n Hg Hg11 1 0.5629 0.7013 0.0000 1\n Hg Hg12 1 0.0629 0.7987 0.0000 1\n Hg Hg13 1 0.7987 0.9371 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ag4Hg10La\n_chemical_formula_sum \"Ag4 Hg10 La1\"\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.6809 0.1809 0.5000 1.0000\n Ag Ag2 1.0000 0.1809 0.3191 0.5000 1.0000\n Ag Ag3 1.0000 0.8191 0.6809 0.5000 1.0000\n Ag Ag4 1.0000 0.3191 0.8191 0.5000 1.0000\n Hg Hg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Hg Hg2 1.0000 0.2013 0.0629 0.0000 1.0000\n Hg Hg3 1.0000 0.9371 0.2013 0.0000 1.0000\n Hg Hg4 1.0000 0.4371 0.2987 0.0000 1.0000\n Hg Hg5 1.0000 0.7013 0.4371 0.0000 1.0000\n Hg Hg6 1.0000 0.0000 0.5000 0.0000 1.0000\n Hg Hg7 1.0000 0.2987 0.5629 0.0000 1.0000\n Hg Hg8 1.0000 0.5629 0.7013 0.0000 1.0000\n Hg Hg9 1.0000 0.0629 0.7987 0.0000 1.0000\n Hg Hg10 1.0000 0.7987 0.9371 0.0000 1.0000\n La La1 1.0000 0.2010 0.3920 0.5000 1.0000\n" + }, + { + "action_prompt": "Insert Mc between atoms at indices 23 and 2 that are 3.2800 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 440.0253\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9512 0.9793 0.0042 1\n V V1 1 0.5072 0.8129 0.6671 1\n V V2 1 0.9751 0.7325 0.3362 1\n V V3 1 0.4494 0.5229 0.9957 1\n V V4 1 0.0281 0.2825 0.6643 1\n V V5 1 0.5207 0.2296 0.3353 1\n O O6 1 0.8069 0.9850 0.3596 1\n O O7 1 0.7346 0.7708 0.0174 1\n O O8 1 0.6935 0.4839 0.3579 1\n O O9 1 0.2337 0.7268 0.9828 1\n O O10 1 0.2060 0.0371 0.6451 1\n F F11 1 0.2752 0.8496 0.3072 1\n F F12 1 0.9526 0.9581 0.8861 1\n F F13 1 0.5673 0.8056 0.5517 1\n F F14 1 0.9031 0.6061 0.2234 1\n F F15 1 0.4071 0.8866 0.7799 1\n F F16 1 0.0749 0.6782 0.4425 1\n F F17 1 0.4537 0.5407 0.1136 1\n F F18 1 0.7846 0.6388 0.6898 1\n F F19 1 0.7728 0.2621 0.0200 1\n F F20 1 0.2986 0.5148 0.6422 1\n F F21 1 0.2260 0.3468 0.3058 1\n F F22 1 0.5800 0.4414 0.8868 1\n F F23 1 0.9166 0.3061 0.5566 1\n F F24 1 0.5973 0.0989 0.2235 1\n F F25 1 0.0773 0.4027 0.7789 1\n F F26 1 0.4236 0.1809 0.4426 1\n F F27 1 0.0838 0.0596 0.1129 1\n F F28 1 0.7265 0.1265 0.6910 1\n F F29 1 0.2727 0.2333 0.9797 1\n", + "output": "data_image0\n_chemical_formula_structural V6O5F19Mc\n_chemical_formula_sum \"V6 O5 F19 Mc1\"\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9512 0.9793 0.0042 1.0000\n V V2 1.0000 0.5072 0.8129 0.6671 1.0000\n V V3 1.0000 0.9751 0.7325 0.3362 1.0000\n V V4 1.0000 0.4494 0.5229 0.9957 1.0000\n V V5 1.0000 0.0281 0.2825 0.6643 1.0000\n V V6 1.0000 0.5207 0.2296 0.3353 1.0000\n O O1 1.0000 0.8069 0.9850 0.3596 1.0000\n O O2 1.0000 0.7346 0.7708 0.0174 1.0000\n O O3 1.0000 0.6935 0.4839 0.3579 1.0000\n O O4 1.0000 0.2337 0.7268 0.9828 1.0000\n O O5 1.0000 0.2060 0.0371 0.6451 1.0000\n F F1 1.0000 0.2752 0.8496 0.3072 1.0000\n F F2 1.0000 0.9526 0.9581 0.8861 1.0000\n F F3 1.0000 0.5673 0.8056 0.5517 1.0000\n F F4 1.0000 0.9031 0.6061 0.2234 1.0000\n F F5 1.0000 0.4071 0.8866 0.7799 1.0000\n F F6 1.0000 0.0749 0.6782 0.4425 1.0000\n F F7 1.0000 0.4537 0.5407 0.1136 1.0000\n F F8 1.0000 0.7846 0.6388 0.6898 1.0000\n F F9 1.0000 0.7728 0.2621 0.0200 1.0000\n F F10 1.0000 0.2986 0.5148 0.6422 1.0000\n F F11 1.0000 0.2260 0.3468 0.3058 1.0000\n F F12 1.0000 0.5800 0.4414 0.8868 1.0000\n F F13 1.0000 0.9166 0.3061 0.5566 1.0000\n F F14 1.0000 0.5973 0.0989 0.2235 1.0000\n F F15 1.0000 0.0773 0.4027 0.7789 1.0000\n F F16 1.0000 0.4236 0.1809 0.4426 1.0000\n F F17 1.0000 0.0838 0.0596 0.1129 1.0000\n F F18 1.0000 0.7265 0.1265 0.6910 1.0000\n F F19 1.0000 0.2727 0.2333 0.9797 1.0000\n Mc Mc1 1.0000 0.9601 0.6232 0.3927 1.0000\n" + }, + { + "action_prompt": "Insert Sg between atoms at indices 17 and 24 that are 8.2700 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_H9PbC3I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9PbC3I\n_chemical_formula_sum 'H36 Pb4 C12 I4'\n_cell_volume 819.3465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0569 0.0241 0.4451 1\n H H1 1 0.0775 0.2194 0.0211 1\n H H2 1 0.1217 0.3389 0.6799 1\n H H3 1 0.1361 0.2300 0.8000 1\n H H4 1 0.1898 0.1764 0.6545 1\n H H5 1 0.1950 0.8382 0.5853 1\n H H6 1 0.2144 0.8867 0.9329 1\n H H7 1 0.2386 0.9841 0.3350 1\n H H8 1 0.2422 0.3274 0.0956 1\n H H9 1 0.2578 0.6726 0.5956 1\n H H10 1 0.2614 0.0159 0.8350 1\n H H11 1 0.2856 0.1133 0.4329 1\n H H12 1 0.3050 0.1618 0.0853 1\n H H13 1 0.3102 0.8236 0.1545 1\n H H14 1 0.3639 0.7700 0.3000 1\n H H15 1 0.3783 0.6611 0.1799 1\n H H16 1 0.4225 0.7806 0.5211 1\n H H17 1 0.4431 0.9759 0.9451 1\n H H18 1 0.5569 0.4759 0.5549 1\n H H19 1 0.5775 0.2806 0.9789 1\n H H20 1 0.6217 0.1611 0.3201 1\n H H21 1 0.6361 0.2700 0.2000 1\n H H22 1 0.6898 0.3236 0.3455 1\n H H23 1 0.6950 0.6618 0.4147 1\n H H24 1 0.7144 0.6133 0.0671 1\n H H25 1 0.7386 0.5159 0.6650 1\n H H26 1 0.7422 0.1726 0.9044 1\n H H27 1 0.7578 0.8274 0.4044 1\n H H28 1 0.7614 0.4841 0.1650 1\n H H29 1 0.7856 0.3867 0.5671 1\n H H30 1 0.8050 0.3382 0.9147 1\n H H31 1 0.8102 0.6764 0.8455 1\n H H32 1 0.8639 0.7300 0.7000 1\n H H33 1 0.8783 0.8389 0.8201 1\n H H34 1 0.9225 0.7194 0.4789 1\n H H35 1 0.9431 0.5241 0.0549 1\n Pb Pb36 1 0.0214 0.1933 0.2607 1\n Pb Pb37 1 0.4786 0.8067 0.7607 1\n Pb Pb38 1 0.5214 0.3067 0.7393 1\n Pb Pb39 1 0.9786 0.6933 0.2393 1\n C C40 1 0.1714 0.0600 0.3859 1\n C C41 1 0.1842 0.2311 0.0922 1\n C C42 1 0.1968 0.2557 0.7151 1\n C C43 1 0.3032 0.7443 0.2151 1\n C C44 1 0.3158 0.7689 0.5922 1\n C C45 1 0.3286 0.9400 0.8859 1\n C C46 1 0.6714 0.4400 0.6141 1\n C C47 1 0.6842 0.2689 0.9078 1\n C C48 1 0.6968 0.2443 0.2849 1\n C C49 1 0.8032 0.7557 0.7849 1\n C C50 1 0.8158 0.7311 0.4078 1\n C C51 1 0.8286 0.5600 0.1141 1\n I I52 1 0.1789 0.4361 0.3793 1\n I I53 1 0.3211 0.5639 0.8793 1\n I I54 1 0.6789 0.0639 0.6207 1\n I I55 1 0.8211 0.9361 0.1207 1\n", + "output": "data_image0\n_chemical_formula_structural H36Pb4C12I4Sg\n_chemical_formula_sum \"H36 Pb4 C12 I4 Sg1\"\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0569 0.0241 0.4451 1.0000\n H H2 1.0000 0.0775 0.2194 0.0211 1.0000\n H H3 1.0000 0.1217 0.3389 0.6799 1.0000\n H H4 1.0000 0.1361 0.2300 0.8000 1.0000\n H H5 1.0000 0.1898 0.1764 0.6545 1.0000\n H H6 1.0000 0.1950 0.8382 0.5853 1.0000\n H H7 1.0000 0.2144 0.8867 0.9329 1.0000\n H H8 1.0000 0.2386 0.9841 0.3350 1.0000\n H H9 1.0000 0.2422 0.3274 0.0956 1.0000\n H H10 1.0000 0.2578 0.6726 0.5956 1.0000\n H H11 1.0000 0.2614 0.0159 0.8350 1.0000\n H H12 1.0000 0.2856 0.1133 0.4329 1.0000\n H H13 1.0000 0.3050 0.1618 0.0853 1.0000\n H H14 1.0000 0.3102 0.8236 0.1545 1.0000\n H H15 1.0000 0.3639 0.7700 0.3000 1.0000\n H H16 1.0000 0.3783 0.6611 0.1799 1.0000\n H H17 1.0000 0.4225 0.7806 0.5211 1.0000\n H H18 1.0000 0.4431 0.9759 0.9451 1.0000\n H H19 1.0000 0.5569 0.4759 0.5549 1.0000\n H H20 1.0000 0.5775 0.2806 0.9789 1.0000\n H H21 1.0000 0.6217 0.1611 0.3201 1.0000\n H H22 1.0000 0.6361 0.2700 0.2000 1.0000\n H H23 1.0000 0.6898 0.3236 0.3455 1.0000\n H H24 1.0000 0.6950 0.6618 0.4147 1.0000\n H H25 1.0000 0.7144 0.6133 0.0671 1.0000\n H H26 1.0000 0.7386 0.5159 0.6650 1.0000\n H H27 1.0000 0.7422 0.1726 0.9044 1.0000\n H H28 1.0000 0.7578 0.8274 0.4044 1.0000\n H H29 1.0000 0.7614 0.4841 0.1650 1.0000\n H H30 1.0000 0.7856 0.3867 0.5671 1.0000\n H H31 1.0000 0.8050 0.3382 0.9147 1.0000\n H H32 1.0000 0.8102 0.6764 0.8455 1.0000\n H H33 1.0000 0.8639 0.7300 0.7000 1.0000\n H H34 1.0000 0.8783 0.8389 0.8201 1.0000\n H H35 1.0000 0.9225 0.7194 0.4789 1.0000\n H H36 1.0000 0.9431 0.5241 0.0549 1.0000\n Pb Pb1 1.0000 0.0214 0.1933 0.2607 1.0000\n Pb Pb2 1.0000 0.4786 0.8067 0.7607 1.0000\n Pb Pb3 1.0000 0.5214 0.3067 0.7393 1.0000\n Pb Pb4 1.0000 0.9786 0.6933 0.2393 1.0000\n C C1 1.0000 0.1714 0.0600 0.3859 1.0000\n C C2 1.0000 0.1842 0.2311 0.0922 1.0000\n C C3 1.0000 0.1968 0.2557 0.7151 1.0000\n C C4 1.0000 0.3032 0.7443 0.2151 1.0000\n C C5 1.0000 0.3158 0.7689 0.5922 1.0000\n C C6 1.0000 0.3286 0.9400 0.8859 1.0000\n C C7 1.0000 0.6714 0.4400 0.6141 1.0000\n C C8 1.0000 0.6842 0.2689 0.9078 1.0000\n C C9 1.0000 0.6968 0.2443 0.2849 1.0000\n C C10 1.0000 0.8032 0.7557 0.7849 1.0000\n C C11 1.0000 0.8158 0.7311 0.4078 1.0000\n C C12 1.0000 0.8286 0.5600 0.1141 1.0000\n I I1 1.0000 0.1789 0.4361 0.3793 1.0000\n I I2 1.0000 0.3211 0.5639 0.8793 1.0000\n I I3 1.0000 0.6789 0.0639 0.6207 1.0000\n I I4 1.0000 0.8211 0.9361 0.1207 1.0000\n Sg Sg1 1.0000 0.6472 0.7031 0.2845 1.0000\n" + }, + { + "action_prompt": "Insert Dy between atoms at indices 3 and 2 that are 0.8000 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li3Co2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Co2O2F3\n_chemical_formula_sum 'Li3 Co2 O2 F3'\n_cell_volume 90.5221\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5965 0.5965 0.0000 1\n Li Li1 1 0.4035 0.4035 0.0000 1\n Li Li2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.2069 0.2069 0.0000 1\n Co Co4 1 0.7931 0.7931 0.0000 1\n O O5 1 0.6950 0.6950 0.0000 1\n O O6 1 0.3050 0.3050 0.0000 1\n F F7 1 0.0958 0.0958 0.0000 1\n F F8 1 0.9042 0.9042 0.0000 1\n F F9 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Co2O2F3Dy\n_chemical_formula_sum \"Li3 Co2 O2 F3 Dy1\"\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5965 0.5965 0.0000 1.0000\n Li Li2 1.0000 0.4035 0.4035 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2069 0.2069 0.0000 1.0000\n Co Co2 1.0000 0.7931 0.7931 0.0000 1.0000\n O O1 1.0000 0.6950 0.6950 0.0000 1.0000\n O O2 1.0000 0.3050 0.3050 0.0000 1.0000\n F F1 1.0000 0.0958 0.0958 0.0000 1.0000\n F F2 1.0000 0.9042 0.9042 0.0000 1.0000\n F F3 1.0000 0.5000 0.5000 0.0000 1.0000\n Dy Dy1 1.0000 0.1687 0.1687 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 36 and 10 that are 2.5100 Å from 36 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5MnCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5MnCr3O8\n_chemical_formula_sum 'Li20 Mn4 Cr12 O32'\n_cell_volume 632.8188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1978 0.0488 0.0568 1\n Li Li1 1 0.1472 0.8528 0.2500 1\n Li Li2 1 0.1330 0.6104 0.4830 1\n Li Li3 1 0.1104 0.3670 0.7330 1\n Li Li4 1 0.9512 0.8022 0.4432 1\n Li Li5 1 0.0488 0.1978 0.9432 1\n Li Li6 1 0.8896 0.6330 0.2330 1\n Li Li7 1 0.8670 0.3896 0.9830 1\n Li Li8 1 0.8528 0.1472 0.7500 1\n Li Li9 1 0.8022 0.9512 0.5568 1\n Li Li10 1 0.6978 0.4512 0.1932 1\n Li Li11 1 0.6104 0.1330 0.5170 1\n Li Li12 1 0.6330 0.8896 0.7670 1\n Li Li13 1 0.6472 0.6472 0.0000 1\n Li Li14 1 0.4512 0.6978 0.8068 1\n Li Li15 1 0.5488 0.3022 0.3068 1\n Li Li16 1 0.3528 0.3528 0.5000 1\n Li Li17 1 0.3670 0.1104 0.2670 1\n Li Li18 1 0.3896 0.8670 0.0170 1\n Li Li19 1 0.3022 0.5488 0.6932 1\n Mn Mn20 1 0.1191 0.1191 0.5000 1\n Mn Mn21 1 0.8809 0.8809 0.0000 1\n Mn Mn22 1 0.6191 0.3809 0.7500 1\n Mn Mn23 1 0.3809 0.6191 0.2500 1\n Cr Cr24 1 0.1291 0.8709 0.7500 1\n Cr Cr25 1 0.1210 0.3737 0.2473 1\n Cr Cr26 1 0.8790 0.6263 0.7473 1\n Cr Cr27 1 0.8709 0.1291 0.2500 1\n Cr Cr28 1 0.6210 0.1263 0.0027 1\n Cr Cr29 1 0.6291 0.6291 0.5000 1\n Cr Cr30 1 0.3709 0.3709 0.0000 1\n Cr Cr31 1 0.3790 0.8737 0.5027 1\n Cr Cr32 1 0.1263 0.6210 0.9973 1\n Cr Cr33 1 0.8737 0.3790 0.4973 1\n Cr Cr34 1 0.6263 0.8790 0.2527 1\n Cr Cr35 1 0.3737 0.1210 0.7527 1\n O O36 1 0.1222 0.6137 0.2403 1\n O O37 1 0.1373 0.1066 0.7597 1\n O O38 1 0.1334 0.3870 0.0047 1\n O O39 1 0.1457 0.8665 0.5060 1\n O O40 1 0.1130 0.6334 0.7547 1\n O O41 1 0.1066 0.1373 0.2403 1\n O O42 1 0.1137 0.3778 0.4903 1\n O O43 1 0.1335 0.8543 0.9940 1\n O O44 1 0.8665 0.1457 0.4940 1\n O O45 1 0.8863 0.6222 0.9903 1\n O O46 1 0.8934 0.8627 0.7403 1\n O O47 1 0.8870 0.3666 0.2547 1\n O O48 1 0.8543 0.1335 0.0060 1\n O O49 1 0.8666 0.6130 0.5047 1\n O O50 1 0.8627 0.8934 0.2597 1\n O O51 1 0.8778 0.3863 0.7403 1\n O O52 1 0.6222 0.8863 0.0097 1\n O O53 1 0.6373 0.3934 0.4903 1\n O O54 1 0.6457 0.6335 0.7440 1\n O O55 1 0.6334 0.1130 0.2453 1\n O O56 1 0.6066 0.3627 0.0097 1\n O O57 1 0.6130 0.8666 0.4953 1\n O O58 1 0.6137 0.1222 0.7597 1\n O O59 1 0.6335 0.6457 0.2560 1\n O O60 1 0.3665 0.3543 0.7560 1\n O O61 1 0.3863 0.8778 0.2597 1\n O O62 1 0.3870 0.1334 0.9953 1\n O O63 1 0.3934 0.6373 0.5097 1\n O O64 1 0.3666 0.8870 0.7453 1\n O O65 1 0.3543 0.3665 0.2440 1\n O O66 1 0.3627 0.6066 0.9903 1\n O O67 1 0.3778 0.1137 0.5097 1\n", + "output": "data_image0\n_chemical_formula_structural Li20Mn4Cr12O32Cl\n_chemical_formula_sum \"Li20 Mn4 Cr12 O32 Cl1\"\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1978 0.0488 0.0568 1.0000\n Li Li2 1.0000 0.1472 0.8528 0.2500 1.0000\n Li Li3 1.0000 0.1330 0.6104 0.4830 1.0000\n Li Li4 1.0000 0.1104 0.3670 0.7330 1.0000\n Li Li5 1.0000 0.9512 0.8022 0.4432 1.0000\n Li Li6 1.0000 0.0488 0.1978 0.9432 1.0000\n Li Li7 1.0000 0.8896 0.6330 0.2330 1.0000\n Li Li8 1.0000 0.8670 0.3896 0.9830 1.0000\n Li Li9 1.0000 0.8528 0.1472 0.7500 1.0000\n Li Li10 1.0000 0.8022 0.9512 0.5568 1.0000\n Li Li11 1.0000 0.6978 0.4512 0.1932 1.0000\n Li Li12 1.0000 0.6104 0.1330 0.5170 1.0000\n Li Li13 1.0000 0.6330 0.8896 0.7670 1.0000\n Li Li14 1.0000 0.6472 0.6472 0.0000 1.0000\n Li Li15 1.0000 0.4512 0.6978 0.8068 1.0000\n Li Li16 1.0000 0.5488 0.3022 0.3068 1.0000\n Li Li17 1.0000 0.3528 0.3528 0.5000 1.0000\n Li Li18 1.0000 0.3670 0.1104 0.2670 1.0000\n Li Li19 1.0000 0.3896 0.8670 0.0170 1.0000\n Li Li20 1.0000 0.3022 0.5488 0.6932 1.0000\n Mn Mn1 1.0000 0.1191 0.1191 0.5000 1.0000\n Mn Mn2 1.0000 0.8809 0.8809 0.0000 1.0000\n Mn Mn3 1.0000 0.6191 0.3809 0.7500 1.0000\n Mn Mn4 1.0000 0.3809 0.6191 0.2500 1.0000\n Cr Cr1 1.0000 0.1291 0.8709 0.7500 1.0000\n Cr Cr2 1.0000 0.1210 0.3737 0.2473 1.0000\n Cr Cr3 1.0000 0.8790 0.6263 0.7473 1.0000\n Cr Cr4 1.0000 0.8709 0.1291 0.2500 1.0000\n Cr Cr5 1.0000 0.6210 0.1263 0.0027 1.0000\n Cr Cr6 1.0000 0.6291 0.6291 0.5000 1.0000\n Cr Cr7 1.0000 0.3709 0.3709 0.0000 1.0000\n Cr Cr8 1.0000 0.3790 0.8737 0.5027 1.0000\n Cr Cr9 1.0000 0.1263 0.6210 0.9973 1.0000\n Cr Cr10 1.0000 0.8737 0.3790 0.4973 1.0000\n Cr Cr11 1.0000 0.6263 0.8790 0.2527 1.0000\n Cr Cr12 1.0000 0.3737 0.1210 0.7527 1.0000\n O O1 1.0000 0.1222 0.6137 0.2403 1.0000\n O O2 1.0000 0.1373 0.1066 0.7597 1.0000\n O O3 1.0000 0.1334 0.3870 0.0047 1.0000\n O O4 1.0000 0.1457 0.8665 0.5060 1.0000\n O O5 1.0000 0.1130 0.6334 0.7547 1.0000\n O O6 1.0000 0.1066 0.1373 0.2403 1.0000\n O O7 1.0000 0.1137 0.3778 0.4903 1.0000\n O O8 1.0000 0.1335 0.8543 0.9940 1.0000\n O O9 1.0000 0.8665 0.1457 0.4940 1.0000\n O O10 1.0000 0.8863 0.6222 0.9903 1.0000\n O O11 1.0000 0.8934 0.8627 0.7403 1.0000\n O O12 1.0000 0.8870 0.3666 0.2547 1.0000\n O O13 1.0000 0.8543 0.1335 0.0060 1.0000\n O O14 1.0000 0.8666 0.6130 0.5047 1.0000\n O O15 1.0000 0.8627 0.8934 0.2597 1.0000\n O O16 1.0000 0.8778 0.3863 0.7403 1.0000\n O O17 1.0000 0.6222 0.8863 0.0097 1.0000\n O O18 1.0000 0.6373 0.3934 0.4903 1.0000\n O O19 1.0000 0.6457 0.6335 0.7440 1.0000\n O O20 1.0000 0.6334 0.1130 0.2453 1.0000\n O O21 1.0000 0.6066 0.3627 0.0097 1.0000\n O O22 1.0000 0.6130 0.8666 0.4953 1.0000\n O O23 1.0000 0.6137 0.1222 0.7597 1.0000\n O O24 1.0000 0.6335 0.6457 0.2560 1.0000\n O O25 1.0000 0.3665 0.3543 0.7560 1.0000\n O O26 1.0000 0.3863 0.8778 0.2597 1.0000\n O O27 1.0000 0.3870 0.1334 0.9953 1.0000\n O O28 1.0000 0.3934 0.6373 0.5097 1.0000\n O O29 1.0000 0.3666 0.8870 0.7453 1.0000\n O O30 1.0000 0.3543 0.3665 0.2440 1.0000\n O O31 1.0000 0.3627 0.6066 0.9903 1.0000\n O O32 1.0000 0.3778 0.1137 0.5097 1.0000\n Cl Cl1 1.0000 0.3996 0.5354 0.2176 1.0000\n" + }, + { + "action_prompt": "Insert Ho between atoms at indices 11 and 42 that are 1.6000 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2VCr(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr(P2O7)2\n_chemical_formula_sum 'Li4 V2 Cr2 P8 O28'\n_cell_volume 532.8174\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8630 0.6768 0.6615 1\n Li Li1 1 0.3630 0.3232 0.3385 1\n Li Li2 1 0.8628 0.6764 0.1617 1\n Li Li3 1 0.3628 0.3236 0.8383 1\n V V4 1 0.4995 0.7293 0.6419 1\n V V5 1 0.9995 0.2707 0.3581 1\n Cr Cr6 1 0.5002 0.7273 0.1426 1\n Cr Cr7 1 0.0002 0.2727 0.8574 1\n P P8 1 0.1798 0.5216 0.5504 1\n P P9 1 0.7846 0.0865 0.6449 1\n P P10 1 0.2846 0.9135 0.3551 1\n P P11 1 0.6798 0.4784 0.4496 1\n P P12 1 0.1806 0.5228 0.0496 1\n P P13 1 0.7831 0.0848 0.1430 1\n P P14 1 0.2831 0.9152 0.8570 1\n P P15 1 0.6806 0.4772 0.9504 1\n O O16 1 0.3223 0.8534 0.7245 1\n O O17 1 0.6969 0.8851 0.6850 1\n O O18 1 0.0365 0.4818 0.6567 1\n O O19 1 0.3440 0.5043 0.6269 1\n O O20 1 0.6783 0.6059 0.5515 1\n O O21 1 0.4349 0.9173 0.4483 1\n O O22 1 0.1524 0.7532 0.4528 1\n O O23 1 0.6524 0.2468 0.5472 1\n O O24 1 0.9349 0.0827 0.5517 1\n O O25 1 0.1783 0.3941 0.4485 1\n O O26 1 0.8440 0.4957 0.3731 1\n O O27 1 0.5365 0.5182 0.3433 1\n O O28 1 0.3242 0.8524 0.2230 1\n O O29 1 0.6933 0.8833 0.1842 1\n O O30 1 0.1969 0.1149 0.3150 1\n O O31 1 0.8223 0.1466 0.2755 1\n O O32 1 0.0383 0.4819 0.1570 1\n O O33 1 0.3460 0.5094 0.1256 1\n O O34 1 0.6797 0.6061 0.0506 1\n O O35 1 0.4336 0.9176 0.9493 1\n O O36 1 0.1514 0.7540 0.9528 1\n O O37 1 0.6514 0.2460 0.0472 1\n O O38 1 0.9336 0.0824 0.0507 1\n O O39 1 0.1797 0.3939 0.9494 1\n O O40 1 0.8460 0.4906 0.8744 1\n O O41 1 0.5383 0.5181 0.8430 1\n O O42 1 0.1933 0.1167 0.8158 1\n O O43 1 0.8242 0.1476 0.7770 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P8O28Ho\n_chemical_formula_sum \"Li4 V2 Cr2 P8 O28 Ho1\"\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8630 0.6768 0.6615 1.0000\n Li Li2 1.0000 0.3630 0.3232 0.3385 1.0000\n Li Li3 1.0000 0.8628 0.6764 0.1617 1.0000\n Li Li4 1.0000 0.3628 0.3236 0.8383 1.0000\n V V1 1.0000 0.4995 0.7293 0.6419 1.0000\n V V2 1.0000 0.9995 0.2707 0.3581 1.0000\n Cr Cr1 1.0000 0.5002 0.7273 0.1426 1.0000\n Cr Cr2 1.0000 0.0002 0.2727 0.8574 1.0000\n P P1 1.0000 0.1798 0.5216 0.5504 1.0000\n P P2 1.0000 0.7846 0.0865 0.6449 1.0000\n P P3 1.0000 0.2846 0.9135 0.3551 1.0000\n P P4 1.0000 0.6798 0.4784 0.4496 1.0000\n P P5 1.0000 0.1806 0.5228 0.0496 1.0000\n P P6 1.0000 0.7831 0.0848 0.1430 1.0000\n P P7 1.0000 0.2831 0.9152 0.8570 1.0000\n P P8 1.0000 0.6806 0.4772 0.9504 1.0000\n O O1 1.0000 0.3223 0.8534 0.7245 1.0000\n O O2 1.0000 0.6969 0.8851 0.6850 1.0000\n O O3 1.0000 0.0365 0.4818 0.6567 1.0000\n O O4 1.0000 0.3440 0.5043 0.6269 1.0000\n O O5 1.0000 0.6783 0.6059 0.5515 1.0000\n O O6 1.0000 0.4349 0.9173 0.4483 1.0000\n O O7 1.0000 0.1524 0.7532 0.4528 1.0000\n O O8 1.0000 0.6524 0.2468 0.5472 1.0000\n O O9 1.0000 0.9349 0.0827 0.5517 1.0000\n O O10 1.0000 0.1783 0.3941 0.4485 1.0000\n O O11 1.0000 0.8440 0.4957 0.3731 1.0000\n O O12 1.0000 0.5365 0.5182 0.3433 1.0000\n O O13 1.0000 0.3242 0.8524 0.2230 1.0000\n O O14 1.0000 0.6933 0.8833 0.1842 1.0000\n O O15 1.0000 0.1969 0.1149 0.3150 1.0000\n O O16 1.0000 0.8223 0.1466 0.2755 1.0000\n O O17 1.0000 0.0383 0.4819 0.1570 1.0000\n O O18 1.0000 0.3460 0.5094 0.1256 1.0000\n O O19 1.0000 0.6797 0.6061 0.0506 1.0000\n O O20 1.0000 0.4336 0.9176 0.9493 1.0000\n O O21 1.0000 0.1514 0.7540 0.9528 1.0000\n O O22 1.0000 0.6514 0.2460 0.0472 1.0000\n O O23 1.0000 0.9336 0.0824 0.0507 1.0000\n O O24 1.0000 0.1797 0.3939 0.9494 1.0000\n O O25 1.0000 0.8460 0.4906 0.8744 1.0000\n O O26 1.0000 0.5383 0.5181 0.8430 1.0000\n O O27 1.0000 0.1933 0.1167 0.8158 1.0000\n O O28 1.0000 0.8242 0.1476 0.7770 1.0000\n Ho Ho1 1.0000 0.5363 0.3717 0.5577 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 21 and 7 that are 2.8900 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_Si(Ag4S3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si(Ag4S3)2\n_chemical_formula_sum 'Si4 Ag32 S24'\n_cell_volume 1190.1726\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2646 0.0318 0.3766 1\n Si Si1 1 0.7354 0.5318 0.6234 1\n Si Si2 1 0.2354 0.0318 0.8766 1\n Si Si3 1 0.7646 0.5318 0.1234 1\n Ag Ag4 1 0.0739 0.3628 0.9318 1\n Ag Ag5 1 0.1323 0.4771 0.7598 1\n Ag Ag6 1 0.8677 0.9771 0.2402 1\n Ag Ag7 1 0.3677 0.4771 0.2598 1\n Ag Ag8 1 0.2633 0.5451 0.0630 1\n Ag Ag9 1 0.7367 0.0451 0.9370 1\n Ag Ag10 1 0.2367 0.5451 0.5630 1\n Ag Ag11 1 0.7633 0.0451 0.4370 1\n Ag Ag12 1 0.3866 0.6903 0.4117 1\n Ag Ag13 1 0.6134 0.1903 0.5883 1\n Ag Ag14 1 0.1134 0.6903 0.9117 1\n Ag Ag15 1 0.8866 0.1903 0.0883 1\n Ag Ag16 1 0.4929 0.7947 0.2256 1\n Ag Ag17 1 0.5071 0.2947 0.7744 1\n Ag Ag18 1 0.0071 0.7947 0.7256 1\n Ag Ag19 1 0.9929 0.2947 0.2744 1\n Ag Ag20 1 0.9261 0.8628 0.0682 1\n Ag Ag21 1 0.6323 0.9771 0.7402 1\n Ag Ag22 1 0.5739 0.8628 0.5682 1\n Ag Ag23 1 0.4261 0.3628 0.4318 1\n Ag Ag24 1 0.1200 0.6903 0.2685 1\n Ag Ag25 1 0.8800 0.1903 0.7315 1\n Ag Ag26 1 0.3800 0.6903 0.7685 1\n Ag Ag27 1 0.6200 0.1903 0.2315 1\n Ag Ag28 1 0.4831 0.7696 0.0137 1\n Ag Ag29 1 0.5169 0.2696 0.9863 1\n Ag Ag30 1 0.0169 0.7696 0.5137 1\n Ag Ag31 1 0.9831 0.2696 0.4863 1\n Ag Ag32 1 0.7286 0.5134 0.3684 1\n Ag Ag33 1 0.2714 0.0134 0.6316 1\n Ag Ag34 1 0.7714 0.5134 0.8684 1\n Ag Ag35 1 0.2286 0.0134 0.1316 1\n S S36 1 0.9942 0.4107 0.1215 1\n S S37 1 0.0058 0.9107 0.8785 1\n S S38 1 0.5058 0.4107 0.6215 1\n S S39 1 0.4942 0.9107 0.3785 1\n S S40 1 0.7704 0.6485 0.0079 1\n S S41 1 0.2296 0.1485 0.9921 1\n S S42 1 0.7296 0.6485 0.5079 1\n S S43 1 0.2704 0.1485 0.4921 1\n S S44 1 0.7695 0.6524 0.2364 1\n S S45 1 0.2305 0.1524 0.7636 1\n S S46 1 0.7305 0.6524 0.7364 1\n S S47 1 0.2695 0.1524 0.2636 1\n S S48 1 0.1741 0.5136 0.3871 1\n S S49 1 0.8259 0.0136 0.6129 1\n S S50 1 0.3259 0.5136 0.8871 1\n S S51 1 0.6741 0.0136 0.1129 1\n S S52 1 0.2288 0.7763 0.1208 1\n S S53 1 0.7712 0.2763 0.8792 1\n S S54 1 0.2712 0.7763 0.6208 1\n S S55 1 0.7288 0.2763 0.3792 1\n S S56 1 0.0328 0.9116 0.3727 1\n S S57 1 0.9672 0.4116 0.6273 1\n S S58 1 0.4672 0.9116 0.8727 1\n S S59 1 0.5328 0.4116 0.1273 1\n", + "output": "data_image0\n_chemical_formula_structural Si4Ag32S24Hg\n_chemical_formula_sum \"Si4 Ag32 S24 Hg1\"\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2646 0.0318 0.3766 1.0000\n Si Si2 1.0000 0.7354 0.5318 0.6234 1.0000\n Si Si3 1.0000 0.2354 0.0318 0.8766 1.0000\n Si Si4 1.0000 0.7646 0.5318 0.1234 1.0000\n Ag Ag1 1.0000 0.0739 0.3628 0.9318 1.0000\n Ag Ag2 1.0000 0.1323 0.4771 0.7598 1.0000\n Ag Ag3 1.0000 0.8677 0.9771 0.2402 1.0000\n Ag Ag4 1.0000 0.3677 0.4771 0.2598 1.0000\n Ag Ag5 1.0000 0.2633 0.5451 0.0630 1.0000\n Ag Ag6 1.0000 0.7367 0.0451 0.9370 1.0000\n Ag Ag7 1.0000 0.2367 0.5451 0.5630 1.0000\n Ag Ag8 1.0000 0.7633 0.0451 0.4370 1.0000\n Ag Ag9 1.0000 0.3866 0.6903 0.4117 1.0000\n Ag Ag10 1.0000 0.6134 0.1903 0.5883 1.0000\n Ag Ag11 1.0000 0.1134 0.6903 0.9117 1.0000\n Ag Ag12 1.0000 0.8866 0.1903 0.0883 1.0000\n Ag Ag13 1.0000 0.4929 0.7947 0.2256 1.0000\n Ag Ag14 1.0000 0.5071 0.2947 0.7744 1.0000\n Ag Ag15 1.0000 0.0071 0.7947 0.7256 1.0000\n Ag Ag16 1.0000 0.9929 0.2947 0.2744 1.0000\n Ag Ag17 1.0000 0.9261 0.8628 0.0682 1.0000\n Ag Ag18 1.0000 0.6323 0.9771 0.7402 1.0000\n Ag Ag19 1.0000 0.5739 0.8628 0.5682 1.0000\n Ag Ag20 1.0000 0.4261 0.3628 0.4318 1.0000\n Ag Ag21 1.0000 0.1200 0.6903 0.2685 1.0000\n Ag Ag22 1.0000 0.8800 0.1903 0.7315 1.0000\n Ag Ag23 1.0000 0.3800 0.6903 0.7685 1.0000\n Ag Ag24 1.0000 0.6200 0.1903 0.2315 1.0000\n Ag Ag25 1.0000 0.4831 0.7696 0.0137 1.0000\n Ag Ag26 1.0000 0.5169 0.2696 0.9863 1.0000\n Ag Ag27 1.0000 0.0169 0.7696 0.5137 1.0000\n Ag Ag28 1.0000 0.9831 0.2696 0.4863 1.0000\n Ag Ag29 1.0000 0.7286 0.5134 0.3684 1.0000\n Ag Ag30 1.0000 0.2714 0.0134 0.6316 1.0000\n Ag Ag31 1.0000 0.7714 0.5134 0.8684 1.0000\n Ag Ag32 1.0000 0.2286 0.0134 0.1316 1.0000\n S S1 1.0000 0.9942 0.4107 0.1215 1.0000\n S S2 1.0000 0.0058 0.9107 0.8785 1.0000\n S S3 1.0000 0.5058 0.4107 0.6215 1.0000\n S S4 1.0000 0.4942 0.9107 0.3785 1.0000\n S S5 1.0000 0.7704 0.6485 0.0079 1.0000\n S S6 1.0000 0.2296 0.1485 0.9921 1.0000\n S S7 1.0000 0.7296 0.6485 0.5079 1.0000\n S S8 1.0000 0.2704 0.1485 0.4921 1.0000\n S S9 1.0000 0.7695 0.6524 0.2364 1.0000\n S S10 1.0000 0.2305 0.1524 0.7636 1.0000\n S S11 1.0000 0.7305 0.6524 0.7364 1.0000\n S S12 1.0000 0.2695 0.1524 0.2636 1.0000\n S S13 1.0000 0.1741 0.5136 0.3871 1.0000\n S S14 1.0000 0.8259 0.0136 0.6129 1.0000\n S S15 1.0000 0.3259 0.5136 0.8871 1.0000\n S S16 1.0000 0.6741 0.0136 0.1129 1.0000\n S S17 1.0000 0.2288 0.7763 0.1208 1.0000\n S S18 1.0000 0.7712 0.2763 0.8792 1.0000\n S S19 1.0000 0.2712 0.7763 0.6208 1.0000\n S S20 1.0000 0.7288 0.2763 0.3792 1.0000\n S S21 1.0000 0.0328 0.9116 0.3727 1.0000\n S S22 1.0000 0.9672 0.4116 0.6273 1.0000\n S S23 1.0000 0.4672 0.9116 0.8727 1.0000\n S S24 1.0000 0.5328 0.4116 0.1273 1.0000\n Hg Hg1 1.0000 0.5488 0.8193 0.5887 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 6 and 2 that are 1.4400 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_BiOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOF\n_chemical_formula_sum 'Bi4 O4 F4'\n_cell_volume 199.6091\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2431 0.4560 0.6960 1\n Bi Bi1 1 0.2431 0.0440 0.1960 1\n Bi Bi2 1 0.7569 0.9560 0.8040 1\n Bi Bi3 1 0.7569 0.5440 0.3040 1\n O O4 1 0.0751 0.1702 0.8714 1\n O O5 1 0.0751 0.3298 0.3714 1\n O O6 1 0.9249 0.6702 0.6286 1\n O O7 1 0.9249 0.8298 0.1286 1\n F F8 1 0.4407 0.7595 0.9788 1\n F F9 1 0.4407 0.7405 0.4788 1\n F F10 1 0.5593 0.2595 0.5212 1\n F F11 1 0.5593 0.2405 0.0212 1\n", + "output": "data_image0\n_chemical_formula_structural Bi4O4F4K\n_chemical_formula_sum \"Bi4 O4 F4 K1\"\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2431 0.4560 0.6960 1.0000\n Bi Bi2 1.0000 0.2431 0.0440 0.1960 1.0000\n Bi Bi3 1.0000 0.7569 0.9560 0.8040 1.0000\n Bi Bi4 1.0000 0.7569 0.5440 0.3040 1.0000\n O O1 1.0000 0.0751 0.1702 0.8714 1.0000\n O O2 1.0000 0.0751 0.3298 0.3714 1.0000\n O O3 1.0000 0.9249 0.6702 0.6286 1.0000\n O O4 1.0000 0.9249 0.8298 0.1286 1.0000\n F F1 1.0000 0.4407 0.7595 0.9788 1.0000\n F F2 1.0000 0.4407 0.7405 0.4788 1.0000\n F F3 1.0000 0.5593 0.2595 0.5212 1.0000\n F F4 1.0000 0.5593 0.2405 0.0212 1.0000\n K K1 1.0000 0.8170 0.8538 0.7412 1.0000\n" + }, + { + "action_prompt": "Insert Ge between atoms at indices 18 and 4 that are 3.1600 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Y3ReB7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3ReB7\n_chemical_formula_sum 'Y6 Re2 B14'\n_cell_volume 262.1010\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.8953 0.1047 0.9402 1\n Y Y1 1 0.1047 0.8953 0.0598 1\n Y Y2 1 0.7583 0.2417 0.2500 1\n Y Y3 1 0.2417 0.7583 0.7500 1\n Y Y4 1 0.8953 0.1047 0.5598 1\n Y Y5 1 0.1047 0.8953 0.4402 1\n Re Re6 1 0.0533 0.9467 0.7500 1\n Re Re7 1 0.9467 0.0533 0.2500 1\n B B8 1 0.5424 0.4576 0.2500 1\n B B9 1 0.4576 0.5424 0.7500 1\n B B10 1 0.5207 0.4793 0.9039 1\n B B11 1 0.4793 0.5207 0.0961 1\n B B12 1 0.4793 0.5207 0.4039 1\n B B13 1 0.5207 0.4793 0.5961 1\n B B14 1 0.6315 0.3685 0.8492 1\n B B15 1 0.3685 0.6315 0.1508 1\n B B16 1 0.7270 0.2730 0.9658 1\n B B17 1 0.2730 0.7270 0.0342 1\n B B18 1 0.2730 0.7270 0.4658 1\n B B19 1 0.7270 0.2730 0.5342 1\n B B20 1 0.6315 0.3685 0.6508 1\n B B21 1 0.3685 0.6315 0.3492 1\n", + "output": "data_image0\n_chemical_formula_structural Y6Re2B14Ge\n_chemical_formula_sum \"Y6 Re2 B14 Ge1\"\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.8953 0.1047 0.9402 1.0000\n Y Y2 1.0000 0.1047 0.8953 0.0598 1.0000\n Y Y3 1.0000 0.7583 0.2417 0.2500 1.0000\n Y Y4 1.0000 0.2417 0.7583 0.7500 1.0000\n Y Y5 1.0000 0.8953 0.1047 0.5598 1.0000\n Y Y6 1.0000 0.1047 0.8953 0.4402 1.0000\n Re Re1 1.0000 0.0533 0.9467 0.7500 1.0000\n Re Re2 1.0000 0.9467 0.0533 0.2500 1.0000\n B B1 1.0000 0.5424 0.4576 0.2500 1.0000\n B B2 1.0000 0.4576 0.5424 0.7500 1.0000\n B B3 1.0000 0.5207 0.4793 0.9039 1.0000\n B B4 1.0000 0.4793 0.5207 0.0961 1.0000\n B B5 1.0000 0.4793 0.5207 0.4039 1.0000\n B B6 1.0000 0.5207 0.4793 0.5961 1.0000\n B B7 1.0000 0.6315 0.3685 0.8492 1.0000\n B B8 1.0000 0.3685 0.6315 0.1508 1.0000\n B B9 1.0000 0.7270 0.2730 0.9658 1.0000\n B B10 1.0000 0.2730 0.7270 0.0342 1.0000\n B B11 1.0000 0.2730 0.7270 0.4658 1.0000\n B B12 1.0000 0.7270 0.2730 0.5342 1.0000\n B B13 1.0000 0.6315 0.3685 0.6508 1.0000\n B B14 1.0000 0.3685 0.6315 0.3492 1.0000\n Ge Ge1 1.0000 0.4719 0.5281 0.4959 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 30 and 32 that are 1.8700 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_LiMn3Al2(HO2)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3Al2(HO2)6\n_chemical_formula_sum 'Li2 Mn6 Al4 H12 O24'\n_cell_volume 437.7313\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7581 0.0110 0.4992 1\n Li Li1 1 0.0753 0.3225 0.5009 1\n Mn Mn2 1 0.9954 0.9978 0.9961 1\n Mn Mn3 1 0.4959 0.9988 0.9975 1\n Mn Mn4 1 0.3344 0.3358 0.0027 1\n Mn Mn5 1 0.1676 0.6670 0.0008 1\n Mn Mn6 1 0.8382 0.3362 0.0048 1\n Mn Mn7 1 0.6656 0.6642 0.9967 1\n Al Al8 1 0.2468 0.0047 0.4973 1\n Al Al9 1 0.5863 0.3284 0.5023 1\n Al Al10 1 0.9172 0.6666 0.5001 1\n Al Al11 1 0.4164 0.6668 0.5003 1\n H H12 1 0.3889 0.0254 0.2899 1\n H H13 1 0.9109 0.3249 0.7099 1\n H H14 1 0.9211 0.0089 0.2898 1\n H H15 1 0.7715 0.6501 0.7132 1\n H H16 1 0.4469 0.3054 0.7102 1\n H H17 1 0.7208 0.3627 0.2955 1\n H H18 1 0.2612 0.6603 0.7048 1\n H H19 1 0.5684 0.6752 0.2958 1\n H H20 1 0.2561 0.3612 0.3006 1\n H H21 1 0.1137 0.9707 0.7047 1\n H H22 1 0.0672 0.6782 0.2866 1\n H H23 1 0.5762 0.9754 0.6997 1\n O O24 1 0.2171 0.0688 0.8995 1\n O O25 1 0.4482 0.0750 0.3939 1\n O O26 1 0.8533 0.2859 0.6072 1\n O O27 1 0.0514 0.3989 0.9006 1\n O O28 1 0.7021 0.0747 0.8946 1\n O O29 1 0.9797 0.0472 0.3924 1\n O O30 1 0.1226 0.2808 0.1063 1\n O O31 1 0.7033 0.6099 0.6079 1\n O O32 1 0.5524 0.3939 0.9004 1\n O O33 1 0.3847 0.2589 0.6063 1\n O O34 1 0.6172 0.2693 0.1050 1\n O O35 1 0.7840 0.4101 0.3994 1\n O O36 1 0.2029 0.6171 0.6004 1\n O O37 1 0.3582 0.7407 0.8902 1\n O O38 1 0.4498 0.6018 0.1015 1\n O O39 1 0.3233 0.4099 0.4045 1\n O O40 1 0.6306 0.7158 0.3996 1\n O O41 1 0.0495 0.9235 0.6009 1\n O O42 1 0.8826 0.7128 0.8927 1\n O O43 1 0.2943 0.9273 0.1043 1\n O O44 1 0.9741 0.5962 0.1111 1\n O O45 1 0.1303 0.7243 0.3926 1\n O O46 1 0.5105 0.9235 0.5957 1\n O O47 1 0.7777 0.9357 0.0944 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn6Al4H12O24Tm\n_chemical_formula_sum \"Li2 Mn6 Al4 H12 O24 Tm1\"\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7581 0.0110 0.4992 1.0000\n Li Li2 1.0000 0.0753 0.3225 0.5009 1.0000\n Mn Mn1 1.0000 0.9954 0.9978 0.9961 1.0000\n Mn Mn2 1.0000 0.4959 0.9988 0.9975 1.0000\n Mn Mn3 1.0000 0.3344 0.3358 0.0027 1.0000\n Mn Mn4 1.0000 0.1676 0.6670 0.0008 1.0000\n Mn Mn5 1.0000 0.8382 0.3362 0.0048 1.0000\n Mn Mn6 1.0000 0.6656 0.6642 0.9967 1.0000\n Al Al1 1.0000 0.2468 0.0047 0.4973 1.0000\n Al Al2 1.0000 0.5863 0.3284 0.5023 1.0000\n Al Al3 1.0000 0.9172 0.6666 0.5001 1.0000\n Al Al4 1.0000 0.4164 0.6668 0.5003 1.0000\n H H1 1.0000 0.3889 0.0254 0.2899 1.0000\n H H2 1.0000 0.9109 0.3249 0.7099 1.0000\n H H3 1.0000 0.9211 0.0089 0.2898 1.0000\n H H4 1.0000 0.7715 0.6501 0.7132 1.0000\n H H5 1.0000 0.4469 0.3054 0.7102 1.0000\n H H6 1.0000 0.7208 0.3627 0.2955 1.0000\n H H7 1.0000 0.2612 0.6603 0.7048 1.0000\n H H8 1.0000 0.5684 0.6752 0.2958 1.0000\n H H9 1.0000 0.2561 0.3612 0.3006 1.0000\n H H10 1.0000 0.1137 0.9707 0.7047 1.0000\n H H11 1.0000 0.0672 0.6782 0.2866 1.0000\n H H12 1.0000 0.5762 0.9754 0.6997 1.0000\n O O1 1.0000 0.2171 0.0688 0.8995 1.0000\n O O2 1.0000 0.4482 0.0750 0.3939 1.0000\n O O3 1.0000 0.8533 0.2859 0.6072 1.0000\n O O4 1.0000 0.0514 0.3989 0.9006 1.0000\n O O5 1.0000 0.7021 0.0747 0.8946 1.0000\n O O6 1.0000 0.9797 0.0472 0.3924 1.0000\n O O7 1.0000 0.1226 0.2808 0.1063 1.0000\n O O8 1.0000 0.7033 0.6099 0.6079 1.0000\n O O9 1.0000 0.5524 0.3939 0.9004 1.0000\n O O10 1.0000 0.3847 0.2589 0.6063 1.0000\n O O11 1.0000 0.6172 0.2693 0.1050 1.0000\n O O12 1.0000 0.7840 0.4101 0.3994 1.0000\n O O13 1.0000 0.2029 0.6171 0.6004 1.0000\n O O14 1.0000 0.3582 0.7407 0.8902 1.0000\n O O15 1.0000 0.4498 0.6018 0.1015 1.0000\n O O16 1.0000 0.3233 0.4099 0.4045 1.0000\n O O17 1.0000 0.6306 0.7158 0.3996 1.0000\n O O18 1.0000 0.0495 0.9235 0.6009 1.0000\n O O19 1.0000 0.8826 0.7128 0.8927 1.0000\n O O20 1.0000 0.2943 0.9273 0.1043 1.0000\n O O21 1.0000 0.9741 0.5962 0.1111 1.0000\n O O22 1.0000 0.1303 0.7243 0.3926 1.0000\n O O23 1.0000 0.5105 0.9235 0.5957 1.0000\n O O24 1.0000 0.7777 0.9357 0.0944 1.0000\n Tm Tm1 1.0000 0.2261 0.3081 0.2974 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 13 and 21 that are 1.0300 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(PO4)2\n_chemical_formula_sum 'Mn6 P4 O16'\n_cell_volume 346.1563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.5001 1\n Mn Mn1 1 0.4135 0.1423 0.6215 1\n Mn Mn2 1 0.5866 0.8578 0.3784 1\n Mn Mn3 1 -0.0000 -0.0000 0.0000 1\n Mn Mn4 1 0.0866 0.6422 0.8784 1\n Mn Mn5 1 0.9134 0.3578 0.1216 1\n P P6 1 0.0331 0.6939 0.2983 1\n P P7 1 0.4669 0.1939 0.2017 1\n P P8 1 0.5331 0.8061 0.7983 1\n P P9 1 0.9669 0.3061 0.7017 1\n O O10 1 0.0411 0.5815 0.1429 1\n O O11 1 0.4589 0.0815 0.3571 1\n O O12 1 0.5411 0.9185 0.6429 1\n O O13 1 0.9589 0.4185 0.8571 1\n O O14 1 0.0489 0.1430 0.7612 1\n O O15 1 0.4511 0.6430 0.7388 1\n O O16 1 0.5489 0.3570 0.2612 1\n O O17 1 0.9511 0.8570 0.2388 1\n O O18 1 0.2006 0.1950 0.1269 1\n O O19 1 0.2994 0.6950 0.3731 1\n O O20 1 0.7006 0.3050 0.6269 1\n O O21 1 0.7994 0.8050 0.8731 1\n O O22 1 0.1763 0.3559 0.5649 1\n O O23 1 0.3237 0.8559 0.9351 1\n O O24 1 0.6763 0.1441 0.0649 1\n O O25 1 0.8237 0.6441 0.4351 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6P4O16Ga\n_chemical_formula_sum \"Mn6 P4 O16 Ga1\"\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.5001 1.0000\n Mn Mn2 1.0000 0.4135 0.1423 0.6215 1.0000\n Mn Mn3 1.0000 0.5866 0.8578 0.3784 1.0000\n Mn Mn4 1.0000 1.0000 1.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.0866 0.6422 0.8784 1.0000\n Mn Mn6 1.0000 0.9134 0.3578 0.1216 1.0000\n P P1 1.0000 0.0331 0.6939 0.2983 1.0000\n P P2 1.0000 0.4669 0.1939 0.2017 1.0000\n P P3 1.0000 0.5331 0.8061 0.7983 1.0000\n P P4 1.0000 0.9669 0.3061 0.7017 1.0000\n O O1 1.0000 0.0411 0.5815 0.1429 1.0000\n O O2 1.0000 0.4589 0.0815 0.3571 1.0000\n O O3 1.0000 0.5411 0.9185 0.6429 1.0000\n O O4 1.0000 0.9589 0.4185 0.8571 1.0000\n O O5 1.0000 0.0489 0.1430 0.7612 1.0000\n O O6 1.0000 0.4511 0.6430 0.7388 1.0000\n O O7 1.0000 0.5489 0.3570 0.2612 1.0000\n O O8 1.0000 0.9511 0.8570 0.2388 1.0000\n O O9 1.0000 0.2006 0.1950 0.1269 1.0000\n O O10 1.0000 0.2994 0.6950 0.3731 1.0000\n O O11 1.0000 0.7006 0.3050 0.6269 1.0000\n O O12 1.0000 0.7994 0.8050 0.8731 1.0000\n O O13 1.0000 0.1763 0.3559 0.5649 1.0000\n O O14 1.0000 0.3237 0.8559 0.9351 1.0000\n O O15 1.0000 0.6763 0.1441 0.0649 1.0000\n O O16 1.0000 0.8237 0.6441 0.4351 1.0000\n Ga Ga1 1.0000 0.9111 0.5345 0.8619 1.0000\n" + }, + { + "action_prompt": "Insert Sn between atoms at indices 20 and 18 that are 2.2900 Å from 20 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe4OF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4OF7\n_chemical_formula_sum 'Fe8 O2 F14'\n_cell_volume 301.9170\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5143 0.1329 0.3746 1\n Fe Fe1 1 0.4875 0.6267 0.8680 1\n Fe Fe2 1 0.4810 0.3963 0.6306 1\n Fe Fe3 1 0.5031 0.8779 0.1239 1\n Fe Fe4 1 0.9875 0.3733 0.1320 1\n Fe Fe5 1 0.9810 0.6037 0.3694 1\n Fe Fe6 1 0.0143 0.8671 0.6254 1\n Fe Fe7 1 0.0031 0.1221 0.8761 1\n O O8 1 0.8094 0.3622 0.3087 1\n O O9 1 0.3094 0.6378 0.6913 1\n F F10 1 0.7944 0.5946 0.5391 1\n F F11 1 0.8045 0.8482 0.8003 1\n F F12 1 0.8004 0.0999 0.0491 1\n F F13 1 0.7004 0.6049 0.0461 1\n F F14 1 0.7092 0.8477 0.3013 1\n F F15 1 0.7025 0.3407 0.7901 1\n F F16 1 0.6932 0.1136 0.5622 1\n F F17 1 0.3004 0.9001 0.9509 1\n F F18 1 0.2944 0.4054 0.4609 1\n F F19 1 0.3045 0.1518 0.1997 1\n F F20 1 0.2092 0.1523 0.6987 1\n F F21 1 0.2004 0.3951 0.9539 1\n F F22 1 0.2025 0.6593 0.2099 1\n F F23 1 0.1932 0.8864 0.4378 1\n", + "output": "data_image0\n_chemical_formula_structural Fe8O2F14Sn\n_chemical_formula_sum \"Fe8 O2 F14 Sn1\"\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5143 0.1329 0.3746 1.0000\n Fe Fe2 1.0000 0.4875 0.6267 0.8680 1.0000\n Fe Fe3 1.0000 0.4810 0.3963 0.6306 1.0000\n Fe Fe4 1.0000 0.5031 0.8779 0.1239 1.0000\n Fe Fe5 1.0000 0.9875 0.3733 0.1320 1.0000\n Fe Fe6 1.0000 0.9810 0.6037 0.3694 1.0000\n Fe Fe7 1.0000 0.0143 0.8671 0.6254 1.0000\n Fe Fe8 1.0000 0.0031 0.1221 0.8761 1.0000\n O O1 1.0000 0.8094 0.3622 0.3087 1.0000\n O O2 1.0000 0.3094 0.6378 0.6913 1.0000\n F F1 1.0000 0.7944 0.5946 0.5391 1.0000\n F F2 1.0000 0.8045 0.8482 0.8003 1.0000\n F F3 1.0000 0.8004 0.0999 0.0491 1.0000\n F F4 1.0000 0.7004 0.6049 0.0461 1.0000\n F F5 1.0000 0.7092 0.8477 0.3013 1.0000\n F F6 1.0000 0.7025 0.3407 0.7901 1.0000\n F F7 1.0000 0.6932 0.1136 0.5622 1.0000\n F F8 1.0000 0.3004 0.9001 0.9509 1.0000\n F F9 1.0000 0.2944 0.4054 0.4609 1.0000\n F F10 1.0000 0.3045 0.1518 0.1997 1.0000\n F F11 1.0000 0.2092 0.1523 0.6987 1.0000\n F F12 1.0000 0.2004 0.3951 0.9539 1.0000\n F F13 1.0000 0.2025 0.6593 0.2099 1.0000\n F F14 1.0000 0.1932 0.8864 0.4378 1.0000\n Sn Sn1 1.0000 0.2781 0.3570 0.5064 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 10 and 15 that are 1.4400 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6Fe5CoO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Fe5CoO12\n_chemical_formula_sum 'Li6 Fe5 Co1 O12'\n_cell_volume 224.5518\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7343 0.0581 0.7580 1\n Li Li1 1 0.0581 0.7343 0.7580 1\n Li Li2 1 0.6198 0.6198 0.2417 1\n Li Li3 1 0.3802 0.3802 0.7583 1\n Li Li4 1 0.9419 0.2657 0.2420 1\n Li Li5 1 0.2657 0.9419 0.2420 1\n Fe Fe6 1 0.5000 0.5000 0.5000 1\n Fe Fe7 1 0.3334 0.6666 0.0000 1\n Fe Fe8 1 0.6666 0.3334 0.0000 1\n Fe Fe9 1 0.8328 0.1672 0.5000 1\n Fe Fe10 1 0.1672 0.8328 0.5000 1\n Co Co11 1 0.0000 0.0000 0.0000 1\n O O12 1 0.8707 0.8707 0.3851 1\n O O13 1 0.7088 0.7088 0.8907 1\n O O14 1 0.7964 0.4631 0.6155 1\n O O15 1 0.4631 0.7964 0.6155 1\n O O16 1 0.0301 0.3525 0.8904 1\n O O17 1 0.3525 0.0301 0.8904 1\n O O18 1 0.6475 0.9699 0.1096 1\n O O19 1 0.9699 0.6475 0.1096 1\n O O20 1 0.5369 0.2036 0.3845 1\n O O21 1 0.2036 0.5369 0.3845 1\n O O22 1 0.2912 0.2912 0.1093 1\n O O23 1 0.1293 0.1293 0.6149 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Fe5CoO12Au\n_chemical_formula_sum \"Li6 Fe5 Co1 O12 Au1\"\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7343 0.0581 0.7580 1.0000\n Li Li2 1.0000 0.0581 0.7343 0.7580 1.0000\n Li Li3 1.0000 0.6198 0.6198 0.2417 1.0000\n Li Li4 1.0000 0.3802 0.3802 0.7583 1.0000\n Li Li5 1.0000 0.9419 0.2657 0.2420 1.0000\n Li Li6 1.0000 0.2657 0.9419 0.2420 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.3334 0.6666 0.0000 1.0000\n Fe Fe3 1.0000 0.6666 0.3334 0.0000 1.0000\n Fe Fe4 1.0000 0.8328 0.1672 0.5000 1.0000\n Fe Fe5 1.0000 0.1672 0.8328 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8707 0.8707 0.3851 1.0000\n O O2 1.0000 0.7088 0.7088 0.8907 1.0000\n O O3 1.0000 0.7964 0.4631 0.6155 1.0000\n O O4 1.0000 0.4631 0.7964 0.6155 1.0000\n O O5 1.0000 0.0301 0.3525 0.8904 1.0000\n O O6 1.0000 0.3525 0.0301 0.8904 1.0000\n O O7 1.0000 0.6475 0.9699 0.1096 1.0000\n O O8 1.0000 0.9699 0.6475 0.1096 1.0000\n O O9 1.0000 0.5369 0.2036 0.3845 1.0000\n O O10 1.0000 0.2036 0.5369 0.3845 1.0000\n O O11 1.0000 0.2912 0.2912 0.1093 1.0000\n O O12 1.0000 0.1293 0.1293 0.6149 1.0000\n Au Au1 1.0000 0.3756 0.8072 0.5814 1.0000\n" + }, + { + "action_prompt": "Insert Fr between atoms at indices 4 and 2 that are 0.3100 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Ti2Fe3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Fe3O10\n_chemical_formula_sum 'Li5 Ti2 Fe3 O10'\n_cell_volume 190.3992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4948 0.7799 0.4050 1\n Li Li1 1 0.5137 0.6004 0.7901 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5052 0.2201 0.5950 1\n Li Li4 1 0.4863 0.3996 0.2099 1\n Ti Ti5 1 0.0218 0.9042 0.6942 1\n Ti Ti6 1 0.9782 0.0958 0.3058 1\n Fe Fe7 1 0.5000 0.0000 0.0000 1\n Fe Fe8 1 0.0009 0.6874 0.1061 1\n Fe Fe9 1 0.9991 0.3126 0.8939 1\n O O10 1 0.2452 0.9512 0.8458 1\n O O11 1 0.7815 0.8658 0.5399 1\n O O12 1 0.7497 0.6846 0.9330 1\n O O13 1 0.2528 0.7841 0.2401 1\n O O14 1 0.2289 0.5769 0.6603 1\n O O15 1 0.7711 0.4231 0.3397 1\n O O16 1 0.7472 0.2159 0.7599 1\n O O17 1 0.2503 0.3154 0.0670 1\n O O18 1 0.2185 0.1342 0.4601 1\n O O19 1 0.7548 0.0488 0.1542 1\n", + "output": "data_image0\n_chemical_formula_structural Li5Ti2Fe3O10Fr\n_chemical_formula_sum \"Li5 Ti2 Fe3 O10 Fr1\"\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4948 0.7799 0.4050 1.0000\n Li Li2 1.0000 0.5137 0.6004 0.7901 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5052 0.2201 0.5950 1.0000\n Li Li5 1.0000 0.4863 0.3996 0.2099 1.0000\n Ti Ti1 1.0000 0.0218 0.9042 0.6942 1.0000\n Ti Ti2 1.0000 0.9782 0.0958 0.3058 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0009 0.6874 0.1061 1.0000\n Fe Fe3 1.0000 0.9991 0.3126 0.8939 1.0000\n O O1 1.0000 0.2452 0.9512 0.8458 1.0000\n O O2 1.0000 0.7815 0.8658 0.5399 1.0000\n O O3 1.0000 0.7497 0.6846 0.9330 1.0000\n O O4 1.0000 0.2528 0.7841 0.2401 1.0000\n O O5 1.0000 0.2289 0.5769 0.6603 1.0000\n O O6 1.0000 0.7711 0.4231 0.3397 1.0000\n O O7 1.0000 0.7472 0.2159 0.7599 1.0000\n O O8 1.0000 0.2503 0.3154 0.0670 1.0000\n O O9 1.0000 0.2185 0.1342 0.4601 1.0000\n O O10 1.0000 0.7548 0.0488 0.1542 1.0000\n Fr Fr1 1.0000 0.4334 0.4106 0.2415 1.0000\n" + }, + { + "action_prompt": "Insert Te between atoms at indices 55 and 46 that are 4.2300 Å from 55 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4V2SiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V2SiO8\n_chemical_formula_sum 'Li16 V8 Si4 O32'\n_cell_volume 729.4606\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6689 0.3995 0.0963 1\n Li Li1 1 0.1663 0.3371 0.1625 1\n Li Li2 1 0.3368 0.8566 0.1573 1\n Li Li3 1 0.4216 0.5352 0.2190 1\n Li Li4 1 0.9216 0.4648 0.2810 1\n Li Li5 1 0.8368 0.1434 0.3427 1\n Li Li6 1 0.6663 0.6629 0.3375 1\n Li Li7 1 0.1689 0.6005 0.4037 1\n Li Li8 1 0.8311 0.3995 0.5963 1\n Li Li9 1 0.3337 0.3371 0.6625 1\n Li Li10 1 0.1632 0.8566 0.6573 1\n Li Li11 1 0.0784 0.5352 0.7190 1\n Li Li12 1 0.5784 0.4648 0.7810 1\n Li Li13 1 0.6632 0.1434 0.8427 1\n Li Li14 1 0.8337 0.6629 0.8375 1\n Li Li15 1 0.3311 0.6005 0.9037 1\n V V16 1 0.4107 0.2356 0.0419 1\n V V17 1 0.0869 0.7122 0.0310 1\n V V18 1 0.5869 0.2878 0.4690 1\n V V19 1 0.0893 0.2356 0.5419 1\n V V20 1 0.9107 0.7644 0.4581 1\n V V21 1 0.4130 0.7122 0.5310 1\n V V22 1 0.9131 0.2878 0.9690 1\n V V23 1 0.5893 0.7644 0.9581 1\n Si Si24 1 0.8341 0.9103 0.0862 1\n Si Si25 1 0.3341 0.0897 0.4138 1\n Si Si26 1 0.6659 0.9103 0.5862 1\n Si Si27 1 0.1659 0.0897 0.9138 1\n O O28 1 0.0814 0.2206 0.9914 1\n O O29 1 0.3339 0.4032 0.0907 1\n O O30 1 0.3858 0.0579 0.2363 1\n O O31 1 0.4369 0.7419 0.0205 1\n O O32 1 0.8428 0.3351 0.1425 1\n O O33 1 0.1728 0.9088 0.0486 1\n O O34 1 0.6953 0.8310 0.1169 1\n O O35 1 0.0885 0.5455 0.2079 1\n O O36 1 0.5885 0.4545 0.2921 1\n O O37 1 0.1953 0.1690 0.3831 1\n O O38 1 0.6728 0.0912 0.4514 1\n O O39 1 0.3428 0.6649 0.3575 1\n O O40 1 0.9369 0.2581 0.4795 1\n O O41 1 0.8858 0.9421 0.2637 1\n O O42 1 0.4186 0.2206 0.4914 1\n O O43 1 0.8339 0.5968 0.4093 1\n O O44 1 0.1661 0.4032 0.5907 1\n O O45 1 0.5814 0.7794 0.5086 1\n O O46 1 0.1142 0.0579 0.7363 1\n O O47 1 0.0631 0.7419 0.5205 1\n O O48 1 0.6572 0.3351 0.6425 1\n O O49 1 0.3272 0.9088 0.5486 1\n O O50 1 0.8047 0.8310 0.6169 1\n O O51 1 0.4115 0.5455 0.7079 1\n O O52 1 0.9115 0.4545 0.7921 1\n O O53 1 0.3047 0.1690 0.8831 1\n O O54 1 0.8272 0.0912 0.9514 1\n O O55 1 0.1572 0.6649 0.8575 1\n O O56 1 0.5631 0.2581 0.9795 1\n O O57 1 0.6142 0.9421 0.7637 1\n O O58 1 0.6661 0.5968 0.9093 1\n O O59 1 0.9186 0.7794 0.0086 1\n", + "output": "data_image0\n_chemical_formula_structural Li16V8Si4O32Te\n_chemical_formula_sum \"Li16 V8 Si4 O32 Te1\"\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6689 0.3995 0.0963 1.0000\n Li Li2 1.0000 0.1663 0.3371 0.1625 1.0000\n Li Li3 1.0000 0.3368 0.8566 0.1573 1.0000\n Li Li4 1.0000 0.4216 0.5352 0.2190 1.0000\n Li Li5 1.0000 0.9216 0.4648 0.2810 1.0000\n Li Li6 1.0000 0.8368 0.1434 0.3427 1.0000\n Li Li7 1.0000 0.6663 0.6629 0.3375 1.0000\n Li Li8 1.0000 0.1689 0.6005 0.4037 1.0000\n Li Li9 1.0000 0.8311 0.3995 0.5963 1.0000\n Li Li10 1.0000 0.3337 0.3371 0.6625 1.0000\n Li Li11 1.0000 0.1632 0.8566 0.6573 1.0000\n Li Li12 1.0000 0.0784 0.5352 0.7190 1.0000\n Li Li13 1.0000 0.5784 0.4648 0.7810 1.0000\n Li Li14 1.0000 0.6632 0.1434 0.8427 1.0000\n Li Li15 1.0000 0.8337 0.6629 0.8375 1.0000\n Li Li16 1.0000 0.3311 0.6005 0.9037 1.0000\n V V1 1.0000 0.4107 0.2356 0.0419 1.0000\n V V2 1.0000 0.0869 0.7122 0.0310 1.0000\n V V3 1.0000 0.5869 0.2878 0.4690 1.0000\n V V4 1.0000 0.0893 0.2356 0.5419 1.0000\n V V5 1.0000 0.9107 0.7644 0.4581 1.0000\n V V6 1.0000 0.4130 0.7122 0.5310 1.0000\n V V7 1.0000 0.9131 0.2878 0.9690 1.0000\n V V8 1.0000 0.5893 0.7644 0.9581 1.0000\n Si Si1 1.0000 0.8341 0.9103 0.0862 1.0000\n Si Si2 1.0000 0.3341 0.0897 0.4138 1.0000\n Si Si3 1.0000 0.6659 0.9103 0.5862 1.0000\n Si Si4 1.0000 0.1659 0.0897 0.9138 1.0000\n O O1 1.0000 0.0814 0.2206 0.9914 1.0000\n O O2 1.0000 0.3339 0.4032 0.0907 1.0000\n O O3 1.0000 0.3858 0.0579 0.2363 1.0000\n O O4 1.0000 0.4369 0.7419 0.0205 1.0000\n O O5 1.0000 0.8428 0.3351 0.1425 1.0000\n O O6 1.0000 0.1728 0.9088 0.0486 1.0000\n O O7 1.0000 0.6953 0.8310 0.1169 1.0000\n O O8 1.0000 0.0885 0.5455 0.2079 1.0000\n O O9 1.0000 0.5885 0.4545 0.2921 1.0000\n O O10 1.0000 0.1953 0.1690 0.3831 1.0000\n O O11 1.0000 0.6728 0.0912 0.4514 1.0000\n O O12 1.0000 0.3428 0.6649 0.3575 1.0000\n O O13 1.0000 0.9369 0.2581 0.4795 1.0000\n O O14 1.0000 0.8858 0.9421 0.2637 1.0000\n O O15 1.0000 0.4186 0.2206 0.4914 1.0000\n O O16 1.0000 0.8339 0.5968 0.4093 1.0000\n O O17 1.0000 0.1661 0.4032 0.5907 1.0000\n O O18 1.0000 0.5814 0.7794 0.5086 1.0000\n O O19 1.0000 0.1142 0.0579 0.7363 1.0000\n O O20 1.0000 0.0631 0.7419 0.5205 1.0000\n O O21 1.0000 0.6572 0.3351 0.6425 1.0000\n O O22 1.0000 0.3272 0.9088 0.5486 1.0000\n O O23 1.0000 0.8047 0.8310 0.6169 1.0000\n O O24 1.0000 0.4115 0.5455 0.7079 1.0000\n O O25 1.0000 0.9115 0.4545 0.7921 1.0000\n O O26 1.0000 0.3047 0.1690 0.8831 1.0000\n O O27 1.0000 0.8272 0.0912 0.9514 1.0000\n O O28 1.0000 0.1572 0.6649 0.8575 1.0000\n O O29 1.0000 0.5631 0.2581 0.9795 1.0000\n O O30 1.0000 0.6142 0.9421 0.7637 1.0000\n O O31 1.0000 0.6661 0.5968 0.9093 1.0000\n O O32 1.0000 0.9186 0.7794 0.0086 1.0000\n Te Te1 1.0000 0.1233 0.1858 0.7618 1.0000\n" + }, + { + "action_prompt": "Insert W between atoms at indices 22 and 6 that are 3.4200 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_LiVSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVSiO4\n_chemical_formula_sum 'Li4 V4 Si4 O16'\n_cell_volume 350.6128\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5853 0.8419 0.7423 1\n Li Li1 1 0.4409 0.6642 0.3278 1\n Li Li2 1 0.5591 0.3358 0.6722 1\n Li Li3 1 0.4147 0.1581 0.2577 1\n V V4 1 0.9887 0.9299 0.2921 1\n V V5 1 0.8113 0.6431 0.0741 1\n V V6 1 0.1887 0.3569 0.9259 1\n V V7 1 0.0113 0.0701 0.7079 1\n Si Si8 1 0.1492 0.7112 0.6179 1\n Si Si9 1 0.2832 0.8253 0.0012 1\n Si Si10 1 0.7168 0.1747 0.9988 1\n Si Si11 1 0.8508 0.2888 0.3821 1\n O O12 1 0.5468 0.7320 0.9517 1\n O O13 1 0.3009 0.8838 0.6466 1\n O O14 1 0.8945 0.8228 0.6741 1\n O O15 1 0.8087 0.9425 0.1131 1\n O O16 1 0.1152 0.6552 0.9808 1\n O O17 1 0.1602 0.7028 0.4471 1\n O O18 1 0.2773 0.8394 0.1688 1\n O O19 1 0.7588 0.5340 0.2833 1\n O O20 1 0.2412 0.4660 0.7167 1\n O O21 1 0.7227 0.1606 0.8312 1\n O O22 1 0.8398 0.2972 0.5529 1\n O O23 1 0.8848 0.3448 0.0192 1\n O O24 1 0.1913 0.0575 0.8869 1\n O O25 1 0.1055 0.1772 0.3259 1\n O O26 1 0.6991 0.1162 0.3534 1\n O O27 1 0.4532 0.2680 0.0483 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4Si4O16W\n_chemical_formula_sum \"Li4 V4 Si4 O16 W1\"\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5853 0.8419 0.7423 1.0000\n Li Li2 1.0000 0.4409 0.6642 0.3278 1.0000\n Li Li3 1.0000 0.5591 0.3358 0.6722 1.0000\n Li Li4 1.0000 0.4147 0.1581 0.2577 1.0000\n V V1 1.0000 0.9887 0.9299 0.2921 1.0000\n V V2 1.0000 0.8113 0.6431 0.0741 1.0000\n V V3 1.0000 0.1887 0.3569 0.9259 1.0000\n V V4 1.0000 0.0113 0.0701 0.7079 1.0000\n Si Si1 1.0000 0.1492 0.7112 0.6179 1.0000\n Si Si2 1.0000 0.2832 0.8253 0.0012 1.0000\n Si Si3 1.0000 0.7168 0.1747 0.9988 1.0000\n Si Si4 1.0000 0.8508 0.2888 0.3821 1.0000\n O O1 1.0000 0.5468 0.7320 0.9517 1.0000\n O O2 1.0000 0.3009 0.8838 0.6466 1.0000\n O O3 1.0000 0.8945 0.8228 0.6741 1.0000\n O O4 1.0000 0.8087 0.9425 0.1131 1.0000\n O O5 1.0000 0.1152 0.6552 0.9808 1.0000\n O O6 1.0000 0.1602 0.7028 0.4471 1.0000\n O O7 1.0000 0.2773 0.8394 0.1688 1.0000\n O O8 1.0000 0.7588 0.5340 0.2833 1.0000\n O O9 1.0000 0.2412 0.4660 0.7167 1.0000\n O O10 1.0000 0.7227 0.1606 0.8312 1.0000\n O O11 1.0000 0.8398 0.2972 0.5529 1.0000\n O O12 1.0000 0.8848 0.3448 0.0192 1.0000\n O O13 1.0000 0.1913 0.0575 0.8869 1.0000\n O O14 1.0000 0.1055 0.1772 0.3259 1.0000\n O O15 1.0000 0.6991 0.1162 0.3534 1.0000\n O O16 1.0000 0.4532 0.2680 0.0483 1.0000\n W W1 1.0000 0.4025 0.3373 0.8034 1.0000\n" + }, + { + "action_prompt": "Insert Bk between atoms at indices 15 and 20 that are 3.8200 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8MnO5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnO5F\n_chemical_formula_sum 'Li16 Mn2 O10 F2'\n_cell_volume 299.2003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3154 0.9734 0.7716 1\n Li Li1 1 0.3593 0.0190 0.1236 1\n Li Li2 1 0.6445 0.9793 0.6216 1\n Li Li3 1 0.6884 0.0251 0.2714 1\n Li Li4 1 0.3374 0.3275 0.4123 1\n Li Li5 1 0.3288 0.3343 0.9235 1\n Li Li6 1 0.7094 0.3119 0.7732 1\n Li Li7 1 0.6130 0.3684 0.1220 1\n Li Li8 1 0.3857 0.6311 0.6228 1\n Li Li9 1 0.0185 0.2908 0.2722 1\n Li Li10 1 0.2880 0.6868 0.2735 1\n Li Li11 1 0.9772 0.3841 0.6225 1\n Li Li12 1 0.6652 0.6666 0.9123 1\n Li Li13 1 0.6647 0.6687 0.4237 1\n Li Li14 1 0.0226 0.6194 0.1222 1\n Li Li15 1 0.9787 0.7137 0.7716 1\n Mn Mn16 1 0.9934 0.0065 0.9818 1\n Mn Mn17 1 0.0116 0.9972 0.4820 1\n O O18 1 0.3311 0.9889 0.9481 1\n O O19 1 0.6785 0.0016 0.4457 1\n O O20 1 0.3315 0.3338 0.2139 1\n O O21 1 0.0040 0.0030 0.6754 1\n O O22 1 0.0003 0.0006 0.1758 1\n O O23 1 0.6664 0.3297 0.9492 1\n O O24 1 0.9812 0.3373 0.4480 1\n O O25 1 0.3243 0.6637 0.4504 1\n O O26 1 0.6685 0.6664 0.7137 1\n O O27 1 0.0120 0.6719 0.9463 1\n F F28 1 0.3363 0.3303 0.7108 1\n F F29 1 0.6640 0.6692 0.2105 1\n", + "output": "data_image0\n_chemical_formula_structural Li16Mn2O10F2Bk\n_chemical_formula_sum \"Li16 Mn2 O10 F2 Bk1\"\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3154 0.9734 0.7716 1.0000\n Li Li2 1.0000 0.3593 0.0190 0.1236 1.0000\n Li Li3 1.0000 0.6445 0.9793 0.6216 1.0000\n Li Li4 1.0000 0.6884 0.0251 0.2714 1.0000\n Li Li5 1.0000 0.3374 0.3275 0.4123 1.0000\n Li Li6 1.0000 0.3288 0.3343 0.9235 1.0000\n Li Li7 1.0000 0.7094 0.3119 0.7732 1.0000\n Li Li8 1.0000 0.6130 0.3684 0.1220 1.0000\n Li Li9 1.0000 0.3857 0.6311 0.6228 1.0000\n Li Li10 1.0000 0.0185 0.2908 0.2722 1.0000\n Li Li11 1.0000 0.2880 0.6868 0.2735 1.0000\n Li Li12 1.0000 0.9772 0.3841 0.6225 1.0000\n Li Li13 1.0000 0.6652 0.6666 0.9123 1.0000\n Li Li14 1.0000 0.6647 0.6687 0.4237 1.0000\n Li Li15 1.0000 0.0226 0.6194 0.1222 1.0000\n Li Li16 1.0000 0.9787 0.7137 0.7716 1.0000\n Mn Mn1 1.0000 0.9934 0.0065 0.9818 1.0000\n Mn Mn2 1.0000 0.0116 0.9972 0.4820 1.0000\n O O1 1.0000 0.3311 0.9889 0.9481 1.0000\n O O2 1.0000 0.6785 0.0016 0.4457 1.0000\n O O3 1.0000 0.3315 0.3338 0.2139 1.0000\n O O4 1.0000 0.0040 0.0030 0.6754 1.0000\n O O5 1.0000 0.0003 0.0006 0.1758 1.0000\n O O6 1.0000 0.6664 0.3297 0.9492 1.0000\n O O7 1.0000 0.9812 0.3373 0.4480 1.0000\n O O8 1.0000 0.3243 0.6637 0.4504 1.0000\n O O9 1.0000 0.6685 0.6664 0.7137 1.0000\n O O10 1.0000 0.0120 0.6719 0.9463 1.0000\n F F1 1.0000 0.3363 0.3303 0.7108 1.0000\n F F2 1.0000 0.6640 0.6692 0.2105 1.0000\n Bk Bk1 1.0000 0.6661 0.5302 0.5022 1.0000\n" + }, + { + "action_prompt": "Insert Lr between atoms at indices 17 and 29 that are 7.4000 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2V(Si2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2V(Si2O5)2\n_chemical_formula_sum 'Li4 V2 Si8 O20'\n_cell_volume 427.8054\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3878 0.2545 0.0562 1\n Li Li1 1 0.2180 0.6817 0.5720 1\n Li Li2 1 0.7820 0.3183 0.4280 1\n Li Li3 1 0.6122 0.7455 0.9438 1\n V V4 1 0.2409 0.3002 0.4257 1\n V V5 1 0.7591 0.6998 0.5743 1\n Si Si6 1 0.2475 0.9496 0.1872 1\n Si Si7 1 0.3890 0.6380 0.2571 1\n Si Si8 1 0.8110 0.6149 0.2394 1\n Si Si9 1 0.8953 0.2762 0.1420 1\n Si Si10 1 0.1047 0.7238 0.8580 1\n Si Si11 1 0.1890 0.3851 0.7606 1\n Si Si12 1 0.6110 0.3620 0.7429 1\n Si Si13 1 0.7525 0.0504 0.8128 1\n O O14 1 0.2226 0.9222 0.0091 1\n O O15 1 0.1438 0.4503 0.1377 1\n O O16 1 0.4096 0.8629 0.2605 1\n O O17 1 0.5744 0.6226 0.1818 1\n O O18 1 0.9931 0.8070 0.1964 1\n O O19 1 0.7362 0.3881 0.1239 1\n O O20 1 0.4280 0.6157 0.4216 1\n O O21 1 0.3536 0.1923 0.2576 1\n O O22 1 0.0884 0.7885 0.7103 1\n O O23 1 0.1066 0.3805 0.5924 1\n O O24 1 0.8934 0.6195 0.4076 1\n O O25 1 0.9116 0.2115 0.2897 1\n O O26 1 0.6464 0.8077 0.7424 1\n O O27 1 0.5720 0.3843 0.5784 1\n O O28 1 0.2638 0.6119 0.8761 1\n O O29 1 0.0069 0.1930 0.8036 1\n O O30 1 0.4256 0.3774 0.8182 1\n O O31 1 0.5904 0.1371 0.7395 1\n O O32 1 0.8562 0.5497 0.8623 1\n O O33 1 0.7774 0.0778 0.9909 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Si8O20Lr\n_chemical_formula_sum \"Li4 V2 Si8 O20 Lr1\"\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3878 0.2545 0.0562 1.0000\n Li Li2 1.0000 0.2180 0.6817 0.5720 1.0000\n Li Li3 1.0000 0.7820 0.3183 0.4280 1.0000\n Li Li4 1.0000 0.6122 0.7455 0.9438 1.0000\n V V1 1.0000 0.2409 0.3002 0.4257 1.0000\n V V2 1.0000 0.7591 0.6998 0.5743 1.0000\n Si Si1 1.0000 0.2475 0.9496 0.1872 1.0000\n Si Si2 1.0000 0.3890 0.6380 0.2571 1.0000\n Si Si3 1.0000 0.8110 0.6149 0.2394 1.0000\n Si Si4 1.0000 0.8953 0.2762 0.1420 1.0000\n Si Si5 1.0000 0.1047 0.7238 0.8580 1.0000\n Si Si6 1.0000 0.1890 0.3851 0.7606 1.0000\n Si Si7 1.0000 0.6110 0.3620 0.7429 1.0000\n Si Si8 1.0000 0.7525 0.0504 0.8128 1.0000\n O O1 1.0000 0.2226 0.9222 0.0091 1.0000\n O O2 1.0000 0.1438 0.4503 0.1377 1.0000\n O O3 1.0000 0.4096 0.8629 0.2605 1.0000\n O O4 1.0000 0.5744 0.6226 0.1818 1.0000\n O O5 1.0000 0.9931 0.8070 0.1964 1.0000\n O O6 1.0000 0.7362 0.3881 0.1239 1.0000\n O O7 1.0000 0.4280 0.6157 0.4216 1.0000\n O O8 1.0000 0.3536 0.1923 0.2576 1.0000\n O O9 1.0000 0.0884 0.7885 0.7103 1.0000\n O O10 1.0000 0.1066 0.3805 0.5924 1.0000\n O O11 1.0000 0.8934 0.6195 0.4076 1.0000\n O O12 1.0000 0.9116 0.2115 0.2897 1.0000\n O O13 1.0000 0.6464 0.8077 0.7424 1.0000\n O O14 1.0000 0.5720 0.3843 0.5784 1.0000\n O O15 1.0000 0.2638 0.6119 0.8761 1.0000\n O O16 1.0000 0.0069 0.1930 0.8036 1.0000\n O O17 1.0000 0.4256 0.3774 0.8182 1.0000\n O O18 1.0000 0.5904 0.1371 0.7395 1.0000\n O O19 1.0000 0.8562 0.5497 0.8623 1.0000\n O O20 1.0000 0.7774 0.0778 0.9909 1.0000\n Lr Lr1 1.0000 0.0653 0.2372 0.7396 1.0000\n" + }, + { + "action_prompt": "Insert I between atoms at indices 7 and 31 that are 2.7500 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Cu4S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cu4S3\n_chemical_formula_sum 'Li8 Cu16 S12'\n_cell_volume 579.3707\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.6103 0.0251 0.7500 1\n Li Li3 1 0.1103 0.4749 0.2500 1\n Li Li4 1 0.5000 0.5000 0.0000 1\n Li Li5 1 0.5000 0.5000 0.5000 1\n Li Li6 1 0.8897 0.5251 0.7500 1\n Li Li7 1 0.3897 0.9749 0.2500 1\n Cu Cu8 1 0.6276 0.1699 0.0852 1\n Cu Cu9 1 0.6276 0.1699 0.4148 1\n Cu Cu10 1 0.9861 0.1407 0.7500 1\n Cu Cu11 1 0.0602 0.1628 0.2500 1\n Cu Cu12 1 0.5602 0.3372 0.7500 1\n Cu Cu13 1 0.4861 0.3593 0.2500 1\n Cu Cu14 1 0.1276 0.3301 0.5852 1\n Cu Cu15 1 0.1276 0.3301 0.9148 1\n Cu Cu16 1 0.8724 0.6699 0.0852 1\n Cu Cu17 1 0.8724 0.6699 0.4148 1\n Cu Cu18 1 0.5139 0.6407 0.7500 1\n Cu Cu19 1 0.4398 0.6628 0.2500 1\n Cu Cu20 1 0.9398 0.8372 0.7500 1\n Cu Cu21 1 0.0139 0.8593 0.2500 1\n Cu Cu22 1 0.3724 0.8301 0.5852 1\n Cu Cu23 1 0.3724 0.8301 0.9148 1\n S S24 1 0.7547 0.0373 0.2500 1\n S S25 1 0.7774 0.2512 0.5913 1\n S S26 1 0.7774 0.2512 0.9087 1\n S S27 1 0.2774 0.2488 0.0913 1\n S S28 1 0.2774 0.2488 0.4087 1\n S S29 1 0.2547 0.4627 0.7500 1\n S S30 1 0.7453 0.5373 0.2500 1\n S S31 1 0.7226 0.7512 0.5913 1\n S S32 1 0.7226 0.7512 0.9087 1\n S S33 1 0.2226 0.7488 0.0913 1\n S S34 1 0.2226 0.7488 0.4087 1\n S S35 1 0.2453 0.9627 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Cu16S12I\n_chemical_formula_sum \"Li8 Cu16 S12 I1\"\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li3 1.0000 0.6103 0.0251 0.7500 1.0000\n Li Li4 1.0000 0.1103 0.4749 0.2500 1.0000\n Li Li5 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li6 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li7 1.0000 0.8897 0.5251 0.7500 1.0000\n Li Li8 1.0000 0.3897 0.9749 0.2500 1.0000\n Cu Cu1 1.0000 0.6276 0.1699 0.0852 1.0000\n Cu Cu2 1.0000 0.6276 0.1699 0.4148 1.0000\n Cu Cu3 1.0000 0.9861 0.1407 0.7500 1.0000\n Cu Cu4 1.0000 0.0602 0.1628 0.2500 1.0000\n Cu Cu5 1.0000 0.5602 0.3372 0.7500 1.0000\n Cu Cu6 1.0000 0.4861 0.3593 0.2500 1.0000\n Cu Cu7 1.0000 0.1276 0.3301 0.5852 1.0000\n Cu Cu8 1.0000 0.1276 0.3301 0.9148 1.0000\n Cu Cu9 1.0000 0.8724 0.6699 0.0852 1.0000\n Cu Cu10 1.0000 0.8724 0.6699 0.4148 1.0000\n Cu Cu11 1.0000 0.5139 0.6407 0.7500 1.0000\n Cu Cu12 1.0000 0.4398 0.6628 0.2500 1.0000\n Cu Cu13 1.0000 0.9398 0.8372 0.7500 1.0000\n Cu Cu14 1.0000 0.0139 0.8593 0.2500 1.0000\n Cu Cu15 1.0000 0.3724 0.8301 0.5852 1.0000\n Cu Cu16 1.0000 0.3724 0.8301 0.9148 1.0000\n S S1 1.0000 0.7547 0.0373 0.2500 1.0000\n S S2 1.0000 0.7774 0.2512 0.5913 1.0000\n S S3 1.0000 0.7774 0.2512 0.9087 1.0000\n S S4 1.0000 0.2774 0.2488 0.0913 1.0000\n S S5 1.0000 0.2774 0.2488 0.4087 1.0000\n S S6 1.0000 0.2547 0.4627 0.7500 1.0000\n S S7 1.0000 0.7453 0.5373 0.2500 1.0000\n S S8 1.0000 0.7226 0.7512 0.5913 1.0000\n S S9 1.0000 0.7226 0.7512 0.9087 1.0000\n S S10 1.0000 0.2226 0.7488 0.0913 1.0000\n S S11 1.0000 0.2226 0.7488 0.4087 1.0000\n S S12 1.0000 0.2453 0.9627 0.7500 1.0000\n I I1 1.0000 0.5871 0.8422 0.4524 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 7 and 35 that are 1.2000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Li12FeNi3P4(CO7)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li12FeNi3P4(CO7)4\n_chemical_formula_sum 'Li12 Fe1 Ni3 P4 C4 O28'\n_cell_volume 535.2340\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.9017 0.6186 1\n Li Li1 1 0.0000 0.9049 0.1178 1\n Li Li2 1 0.2294 0.7236 0.8765 1\n Li Li3 1 0.7706 0.7236 0.8765 1\n Li Li4 1 0.2300 0.7247 0.3771 1\n Li Li5 1 0.7700 0.7247 0.3771 1\n Li Li6 1 0.7287 0.2766 0.6234 1\n Li Li7 1 0.2713 0.2766 0.6234 1\n Li Li8 1 0.7276 0.2765 0.1222 1\n Li Li9 1 0.2724 0.2765 0.1222 1\n Li Li10 1 0.5000 0.0969 0.8822 1\n Li Li11 1 0.5000 0.0971 0.3828 1\n Fe Fe12 1 0.0000 0.3373 0.3904 1\n Ni Ni13 1 0.5000 0.6673 0.6044 1\n Ni Ni14 1 0.5000 0.6678 0.1033 1\n Ni Ni15 1 0.0000 0.3327 0.8969 1\n P P16 1 0.0000 0.5858 0.6413 1\n P P17 1 0.0000 0.5884 0.1383 1\n P P18 1 0.5000 0.4150 0.8606 1\n P P19 1 0.5000 0.4142 0.3605 1\n C C20 1 0.5000 0.9608 0.6484 1\n C C21 1 0.5000 0.9610 0.1485 1\n C C22 1 0.0000 0.0394 0.8515 1\n C C23 1 0.0000 0.0335 0.3523 1\n O O24 1 0.5000 0.9234 0.5244 1\n O O25 1 0.0000 0.8919 0.8210 1\n O O26 1 0.5000 0.9242 0.0244 1\n O O27 1 0.5000 0.8443 0.7435 1\n O O28 1 0.0000 0.8866 0.3209 1\n O O29 1 0.5000 0.8444 0.2436 1\n O O30 1 0.1871 0.6905 0.5893 1\n O O31 1 0.8129 0.6905 0.5893 1\n O O32 1 0.1874 0.6920 0.0858 1\n O O33 1 0.8126 0.6920 0.0858 1\n O O34 1 0.5000 0.5823 0.9148 1\n O O35 1 0.0000 0.5631 0.7989 1\n O O36 1 0.5000 0.5816 0.4155 1\n O O37 1 0.0000 0.5699 0.2958 1\n O O38 1 0.5000 0.4376 0.7029 1\n O O39 1 0.0000 0.4182 0.5865 1\n O O40 1 0.5000 0.4374 0.2029 1\n O O41 1 0.0000 0.4178 0.0882 1\n O O42 1 0.3129 0.3093 0.9121 1\n O O43 1 0.6871 0.3093 0.9121 1\n O O44 1 0.6857 0.3087 0.4122 1\n O O45 1 0.3143 0.3087 0.4122 1\n O O46 1 0.0000 0.1561 0.7563 1\n O O47 1 0.5000 0.1084 0.6791 1\n O O48 1 0.0000 0.1495 0.2560 1\n O O49 1 0.0000 0.0773 0.9754 1\n O O50 1 0.5000 0.1087 0.1795 1\n O O51 1 0.0000 0.0703 0.4759 1\n", + "output": "data_image0\n_chemical_formula_structural Li12FeNi3P4C4O28Yb\n_chemical_formula_sum \"Li12 Fe1 Ni3 P4 C4 O28 Yb1\"\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.9017 0.6186 1.0000\n Li Li2 1.0000 0.0000 0.9049 0.1178 1.0000\n Li Li3 1.0000 0.2294 0.7236 0.8765 1.0000\n Li Li4 1.0000 0.7706 0.7236 0.8765 1.0000\n Li Li5 1.0000 0.2300 0.7247 0.3771 1.0000\n Li Li6 1.0000 0.7700 0.7247 0.3771 1.0000\n Li Li7 1.0000 0.7287 0.2766 0.6234 1.0000\n Li Li8 1.0000 0.2713 0.2766 0.6234 1.0000\n Li Li9 1.0000 0.7276 0.2765 0.1222 1.0000\n Li Li10 1.0000 0.2724 0.2765 0.1222 1.0000\n Li Li11 1.0000 0.5000 0.0969 0.8822 1.0000\n Li Li12 1.0000 0.5000 0.0971 0.3828 1.0000\n Fe Fe1 1.0000 0.0000 0.3373 0.3904 1.0000\n Ni Ni1 1.0000 0.5000 0.6673 0.6044 1.0000\n Ni Ni2 1.0000 0.5000 0.6678 0.1033 1.0000\n Ni Ni3 1.0000 0.0000 0.3327 0.8969 1.0000\n P P1 1.0000 0.0000 0.5858 0.6413 1.0000\n P P2 1.0000 0.0000 0.5884 0.1383 1.0000\n P P3 1.0000 0.5000 0.4150 0.8606 1.0000\n P P4 1.0000 0.5000 0.4142 0.3605 1.0000\n C C1 1.0000 0.5000 0.9608 0.6484 1.0000\n C C2 1.0000 0.5000 0.9610 0.1485 1.0000\n C C3 1.0000 0.0000 0.0394 0.8515 1.0000\n C C4 1.0000 0.0000 0.0335 0.3523 1.0000\n O O1 1.0000 0.5000 0.9234 0.5244 1.0000\n O O2 1.0000 0.0000 0.8919 0.8210 1.0000\n O O3 1.0000 0.5000 0.9242 0.0244 1.0000\n O O4 1.0000 0.5000 0.8443 0.7435 1.0000\n O O5 1.0000 0.0000 0.8866 0.3209 1.0000\n O O6 1.0000 0.5000 0.8444 0.2436 1.0000\n O O7 1.0000 0.1871 0.6905 0.5893 1.0000\n O O8 1.0000 0.8129 0.6905 0.5893 1.0000\n O O9 1.0000 0.1874 0.6920 0.0858 1.0000\n O O10 1.0000 0.8126 0.6920 0.0858 1.0000\n O O11 1.0000 0.5000 0.5823 0.9148 1.0000\n O O12 1.0000 0.0000 0.5631 0.7989 1.0000\n O O13 1.0000 0.5000 0.5816 0.4155 1.0000\n O O14 1.0000 0.0000 0.5699 0.2958 1.0000\n O O15 1.0000 0.5000 0.4376 0.7029 1.0000\n O O16 1.0000 0.0000 0.4182 0.5865 1.0000\n O O17 1.0000 0.5000 0.4374 0.2029 1.0000\n O O18 1.0000 0.0000 0.4178 0.0882 1.0000\n O O19 1.0000 0.3129 0.3093 0.9121 1.0000\n O O20 1.0000 0.6871 0.3093 0.9121 1.0000\n O O21 1.0000 0.6857 0.3087 0.4122 1.0000\n O O22 1.0000 0.3143 0.3087 0.4122 1.0000\n O O23 1.0000 0.0000 0.1561 0.7563 1.0000\n O O24 1.0000 0.5000 0.1084 0.6791 1.0000\n O O25 1.0000 0.0000 0.1495 0.2560 1.0000\n O O26 1.0000 0.0000 0.0773 0.9754 1.0000\n O O27 1.0000 0.5000 0.1087 0.1795 1.0000\n O O28 1.0000 0.0000 0.0703 0.4759 1.0000\n Yb Yb1 1.0000 0.1794 0.3736 0.6828 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 30 and 9 that are 3.9200 Å from 30 in the cif file.", + "input": "# generated using pymatgen\ndata_InFe17O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFe17O24\n_chemical_formula_sum 'In1 Fe17 O24'\n_cell_volume 468.1515\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8703 0.0000 0.8703 1\n Fe Fe1 1 0.7549 0.2518 0.5031 1\n Fe Fe2 1 0.9213 0.4175 0.5038 1\n Fe Fe3 1 0.9650 0.8352 0.1298 1\n Fe Fe4 1 0.9158 0.9154 0.4948 1\n Fe Fe5 1 0.9158 0.4209 0.0004 1\n Fe Fe6 1 0.1999 0.3344 0.8655 1\n Fe Fe7 1 0.0862 0.5825 0.5038 1\n Fe Fe8 1 0.2514 0.7482 0.5031 1\n Fe Fe9 1 0.4071 0.9155 0.4916 1\n Fe Fe10 1 0.2946 0.1648 0.1298 1\n Fe Fe11 1 0.2522 0.2548 0.5071 1\n Fe Fe12 1 0.2522 0.7452 0.9974 1\n Fe Fe13 1 0.5794 0.5791 0.4948 1\n Fe Fe14 1 0.5794 0.0846 0.0004 1\n Fe Fe15 1 0.5311 0.6656 0.8655 1\n Fe Fe16 1 0.5761 0.0845 0.4916 1\n Fe Fe17 1 0.6357 0.5000 0.1357 1\n O O18 1 0.8372 0.1054 0.2707 1\n O O19 1 0.8372 0.5666 0.7319 1\n O O20 1 0.9869 0.2507 0.7362 1\n O O21 1 0.8195 0.0916 0.7279 1\n O O22 1 0.1513 0.4191 0.7323 1\n O O23 1 0.1805 0.9215 0.2590 1\n O O24 1 0.0077 0.7487 0.2590 1\n O O25 1 0.8570 0.5833 0.2737 1\n O O26 1 0.1653 0.8946 0.7319 1\n O O27 1 0.1653 0.4334 0.2707 1\n O O28 1 0.3265 0.5980 0.2594 1\n O O29 1 0.0104 0.7145 0.7249 1\n O O30 1 0.0104 0.2855 0.2959 1\n O O31 1 0.3265 0.0671 0.7285 1\n O O32 1 0.3132 0.5809 0.7323 1\n O O33 1 0.4855 0.7493 0.7362 1\n O O34 1 0.6362 0.9084 0.7279 1\n O O35 1 0.3375 0.0785 0.2590 1\n O O36 1 0.5103 0.2513 0.2590 1\n O O37 1 0.6904 0.4167 0.2737 1\n O O38 1 0.4975 0.2376 0.7351 1\n O O39 1 0.4975 0.7624 0.2600 1\n O O40 1 0.6614 0.9329 0.2594 1\n O O41 1 0.6614 0.4020 0.7285 1\n", + "output": "data_image0\n_chemical_formula_structural InFe17O24At\n_chemical_formula_sum \"In1 Fe17 O24 At1\"\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8703 0.0000 0.8703 1.0000\n Fe Fe1 1.0000 0.7549 0.2518 0.5031 1.0000\n Fe Fe2 1.0000 0.9213 0.4175 0.5038 1.0000\n Fe Fe3 1.0000 0.9650 0.8352 0.1298 1.0000\n Fe Fe4 1.0000 0.9158 0.9154 0.4948 1.0000\n Fe Fe5 1.0000 0.9158 0.4209 0.0004 1.0000\n Fe Fe6 1.0000 0.1999 0.3344 0.8655 1.0000\n Fe Fe7 1.0000 0.0862 0.5825 0.5038 1.0000\n Fe Fe8 1.0000 0.2514 0.7482 0.5031 1.0000\n Fe Fe9 1.0000 0.4071 0.9155 0.4916 1.0000\n Fe Fe10 1.0000 0.2946 0.1648 0.1298 1.0000\n Fe Fe11 1.0000 0.2522 0.2548 0.5071 1.0000\n Fe Fe12 1.0000 0.2522 0.7452 0.9974 1.0000\n Fe Fe13 1.0000 0.5794 0.5791 0.4948 1.0000\n Fe Fe14 1.0000 0.5794 0.0846 0.0004 1.0000\n Fe Fe15 1.0000 0.5311 0.6656 0.8655 1.0000\n Fe Fe16 1.0000 0.5761 0.0845 0.4916 1.0000\n Fe Fe17 1.0000 0.6357 0.5000 0.1357 1.0000\n O O1 1.0000 0.8372 0.1054 0.2707 1.0000\n O O2 1.0000 0.8372 0.5666 0.7319 1.0000\n O O3 1.0000 0.9869 0.2507 0.7362 1.0000\n O O4 1.0000 0.8195 0.0916 0.7279 1.0000\n O O5 1.0000 0.1513 0.4191 0.7323 1.0000\n O O6 1.0000 0.1805 0.9215 0.2590 1.0000\n O O7 1.0000 0.0077 0.7487 0.2590 1.0000\n O O8 1.0000 0.8570 0.5833 0.2737 1.0000\n O O9 1.0000 0.1653 0.8946 0.7319 1.0000\n O O10 1.0000 0.1653 0.4334 0.2707 1.0000\n O O11 1.0000 0.3265 0.5980 0.2594 1.0000\n O O12 1.0000 0.0104 0.7145 0.7249 1.0000\n O O13 1.0000 0.0104 0.2855 0.2959 1.0000\n O O14 1.0000 0.3265 0.0671 0.7285 1.0000\n O O15 1.0000 0.3132 0.5809 0.7323 1.0000\n O O16 1.0000 0.4855 0.7493 0.7362 1.0000\n O O17 1.0000 0.6362 0.9084 0.7279 1.0000\n O O18 1.0000 0.3375 0.0785 0.2590 1.0000\n O O19 1.0000 0.5103 0.2513 0.2590 1.0000\n O O20 1.0000 0.6904 0.4167 0.2737 1.0000\n O O21 1.0000 0.4975 0.2376 0.7351 1.0000\n O O22 1.0000 0.4975 0.7624 0.2600 1.0000\n O O23 1.0000 0.6614 0.9329 0.2594 1.0000\n O O24 1.0000 0.6614 0.4020 0.7285 1.0000\n At At1 1.0000 0.2139 0.6086 0.3963 1.0000\n" + }, + { + "action_prompt": "Insert Cl between atoms at indices 7 and 9 that are 1.4000 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba2YBr7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YBr7\n_chemical_formula_sum 'Ba8 Y4 Br28'\n_cell_volume 1445.1061\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5443 0.7692 0.7440 1\n Ba Ba1 1 0.1363 0.7351 0.6247 1\n Ba Ba2 1 0.7855 0.7474 0.1251 1\n Ba Ba3 1 0.3690 0.7017 0.2332 1\n Ba Ba4 1 0.8690 0.2983 0.7668 1\n Ba Ba5 1 0.2855 0.2526 0.8749 1\n Ba Ba6 1 0.6363 0.2649 0.3753 1\n Ba Ba7 1 0.0443 0.2308 0.2560 1\n Y Y8 1 0.8449 0.8132 0.5471 1\n Y Y9 1 0.0761 0.7953 0.0444 1\n Y Y10 1 0.5761 0.2047 0.9556 1\n Y Y11 1 0.3449 0.1868 0.4529 1\n Br Br12 1 0.7060 0.9623 0.8902 1\n Br Br13 1 0.4372 0.9411 0.9837 1\n Br Br14 1 0.4972 0.9581 0.5023 1\n Br Br15 1 0.1514 0.8841 0.8556 1\n Br Br16 1 0.2332 0.9102 0.3943 1\n Br Br17 1 0.7713 0.8927 0.3560 1\n Br Br18 1 0.9148 0.7912 0.7443 1\n Br Br19 1 0.0105 0.7722 0.2446 1\n Br Br20 1 0.3361 0.6162 0.7273 1\n Br Br21 1 0.5871 0.6228 0.2245 1\n Br Br22 1 0.7015 0.5703 0.6073 1\n Br Br23 1 0.7052 0.4795 0.9027 1\n Br Br24 1 0.9546 0.5185 0.5296 1\n Br Br25 1 0.4507 0.4652 0.9890 1\n Br Br26 1 0.9507 0.5348 0.0110 1\n Br Br27 1 0.4546 0.4815 0.4704 1\n Br Br28 1 0.2052 0.5205 0.0973 1\n Br Br29 1 0.2015 0.4297 0.3927 1\n Br Br30 1 0.0871 0.3772 0.7755 1\n Br Br31 1 0.8361 0.3838 0.2727 1\n Br Br32 1 0.5105 0.2278 0.7554 1\n Br Br33 1 0.4148 0.2088 0.2557 1\n Br Br34 1 0.2713 0.1073 0.6440 1\n Br Br35 1 0.7332 0.0898 0.6057 1\n Br Br36 1 0.6514 0.1159 0.1444 1\n Br Br37 1 0.9972 0.0419 0.4977 1\n Br Br38 1 0.9372 0.0589 0.0163 1\n Br Br39 1 0.2060 0.0377 0.1098 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Y4Br28Cl\n_chemical_formula_sum \"Ba8 Y4 Br28 Cl1\"\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5443 0.7692 0.7440 1.0000\n Ba Ba2 1.0000 0.1363 0.7351 0.6247 1.0000\n Ba Ba3 1.0000 0.7855 0.7474 0.1251 1.0000\n Ba Ba4 1.0000 0.3690 0.7017 0.2332 1.0000\n Ba Ba5 1.0000 0.8690 0.2983 0.7668 1.0000\n Ba Ba6 1.0000 0.2855 0.2526 0.8749 1.0000\n Ba Ba7 1.0000 0.6363 0.2649 0.3753 1.0000\n Ba Ba8 1.0000 0.0443 0.2308 0.2560 1.0000\n Y Y1 1.0000 0.8450 0.8132 0.5471 1.0000\n Y Y2 1.0000 0.0761 0.7953 0.0444 1.0000\n Y Y3 1.0000 0.5761 0.2047 0.9556 1.0000\n Y Y4 1.0000 0.3449 0.1868 0.4529 1.0000\n Br Br1 1.0000 0.7060 0.9623 0.8902 1.0000\n Br Br2 1.0000 0.4372 0.9411 0.9837 1.0000\n Br Br3 1.0000 0.4972 0.9581 0.5023 1.0000\n Br Br4 1.0000 0.1514 0.8841 0.8556 1.0000\n Br Br5 1.0000 0.2332 0.9102 0.3943 1.0000\n Br Br6 1.0000 0.7713 0.8927 0.3560 1.0000\n Br Br7 1.0000 0.9148 0.7912 0.7443 1.0000\n Br Br8 1.0000 0.0105 0.7722 0.2446 1.0000\n Br Br9 1.0000 0.3361 0.6162 0.7273 1.0000\n Br Br10 1.0000 0.5871 0.6228 0.2245 1.0000\n Br Br11 1.0000 0.7015 0.5703 0.6073 1.0000\n Br Br12 1.0000 0.7052 0.4795 0.9027 1.0000\n Br Br13 1.0000 0.9546 0.5185 0.5296 1.0000\n Br Br14 1.0000 0.4507 0.4652 0.9890 1.0000\n Br Br15 1.0000 0.9507 0.5348 0.0110 1.0000\n Br Br16 1.0000 0.4546 0.4815 0.4704 1.0000\n Br Br17 1.0000 0.2052 0.5205 0.0973 1.0000\n Br Br18 1.0000 0.2015 0.4297 0.3927 1.0000\n Br Br19 1.0000 0.0871 0.3772 0.7755 1.0000\n Br Br20 1.0000 0.8361 0.3838 0.2727 1.0000\n Br Br21 1.0000 0.5105 0.2278 0.7554 1.0000\n Br Br22 1.0000 0.4148 0.2088 0.2557 1.0000\n Br Br23 1.0000 0.2713 0.1073 0.6440 1.0000\n Br Br24 1.0000 0.7332 0.0898 0.6057 1.0000\n Br Br25 1.0000 0.6514 0.1159 0.1444 1.0000\n Br Br26 1.0000 0.9972 0.0419 0.4977 1.0000\n Br Br27 1.0000 0.9372 0.0589 0.0163 1.0000\n Br Br28 1.0000 0.2060 0.0377 0.1098 1.0000\n Cl Cl1 1.0000 0.0535 0.3934 0.1951 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 22 and 29 that are 0.9400 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9050 0.8659 1\n Li Li1 1 0.9831 0.7460 0.6134 1\n Li Li2 1 0.5169 0.7460 0.6134 1\n Li Li3 1 0.9769 0.7416 0.1302 1\n Li Li4 1 0.5231 0.7416 0.1302 1\n Li Li5 1 0.4831 0.2540 0.3866 1\n Li Li6 1 0.0169 0.2540 0.3866 1\n Li Li7 1 0.4769 0.2584 0.8698 1\n Li Li8 1 0.0231 0.2584 0.8698 1\n Li Li9 1 0.2500 0.0950 0.1341 1\n Mn Mn10 1 0.2500 0.6576 0.3551 1\n Mn Mn11 1 0.2500 0.6642 0.8537 1\n Mn Mn12 1 0.7500 0.3424 0.6449 1\n Mn Mn13 1 0.7500 0.3358 0.1463 1\n P P14 1 0.7500 0.5823 0.3879 1\n P P15 1 0.7500 0.5853 0.8897 1\n P P16 1 0.2500 0.4177 0.6121 1\n P P17 1 0.2500 0.4147 0.1103 1\n C C18 1 0.2500 0.9586 0.3885 1\n C C19 1 0.2500 0.9592 0.8983 1\n C C20 1 0.7500 0.0414 0.6115 1\n C C21 1 0.7500 0.0408 0.1017 1\n O O22 1 0.2500 0.9202 0.2668 1\n O O23 1 0.7500 0.8985 0.5804 1\n O O24 1 0.2500 0.9236 0.7784 1\n O O25 1 0.2500 0.8406 0.4812 1\n O O26 1 0.7500 0.8964 0.0656 1\n O O27 1 0.2500 0.8439 0.9939 1\n O O28 1 0.9406 0.6743 0.3306 1\n O O29 1 0.5594 0.6743 0.3306 1\n O O30 1 0.9360 0.6878 0.8363 1\n O O31 1 0.5640 0.6878 0.8363 1\n O O32 1 0.2500 0.5899 0.6559 1\n O O33 1 0.7500 0.5744 0.5423 1\n O O34 1 0.2500 0.5816 0.1617 1\n O O35 1 0.7500 0.5687 0.0438 1\n O O36 1 0.2500 0.4256 0.4577 1\n O O37 1 0.7500 0.4101 0.3441 1\n O O38 1 0.2500 0.4313 0.9562 1\n O O39 1 0.7500 0.4184 0.8383 1\n O O40 1 0.0594 0.3257 0.6694 1\n O O41 1 0.4406 0.3257 0.6694 1\n O O42 1 0.4360 0.3122 0.1637 1\n O O43 1 0.0640 0.3122 0.1637 1\n O O44 1 0.7500 0.1594 0.5188 1\n O O45 1 0.2500 0.1015 0.4196 1\n O O46 1 0.7500 0.1561 0.0061 1\n O O47 1 0.7500 0.0798 0.7332 1\n O O48 1 0.2500 0.1036 0.9344 1\n O O49 1 0.7500 0.0764 0.2216 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O28Md\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O28 Md1\"\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.9050 0.8659 1.0000\n Li Li2 1.0000 0.9831 0.7460 0.6134 1.0000\n Li Li3 1.0000 0.5169 0.7460 0.6134 1.0000\n Li Li4 1.0000 0.9769 0.7416 0.1302 1.0000\n Li Li5 1.0000 0.5231 0.7416 0.1302 1.0000\n Li Li6 1.0000 0.4831 0.2540 0.3866 1.0000\n Li Li7 1.0000 0.0169 0.2540 0.3866 1.0000\n Li Li8 1.0000 0.4769 0.2584 0.8698 1.0000\n Li Li9 1.0000 0.0231 0.2584 0.8698 1.0000\n Li Li10 1.0000 0.2500 0.0950 0.1341 1.0000\n Mn Mn1 1.0000 0.2500 0.6576 0.3551 1.0000\n Mn Mn2 1.0000 0.2500 0.6642 0.8537 1.0000\n Mn Mn3 1.0000 0.7500 0.3424 0.6449 1.0000\n Mn Mn4 1.0000 0.7500 0.3358 0.1463 1.0000\n P P1 1.0000 0.7500 0.5823 0.3879 1.0000\n P P2 1.0000 0.7500 0.5853 0.8897 1.0000\n P P3 1.0000 0.2500 0.4177 0.6121 1.0000\n P P4 1.0000 0.2500 0.4147 0.1103 1.0000\n C C1 1.0000 0.2500 0.9586 0.3885 1.0000\n C C2 1.0000 0.2500 0.9592 0.8983 1.0000\n C C3 1.0000 0.7500 0.0414 0.6115 1.0000\n C C4 1.0000 0.7500 0.0408 0.1017 1.0000\n O O1 1.0000 0.2500 0.9202 0.2668 1.0000\n O O2 1.0000 0.7500 0.8985 0.5804 1.0000\n O O3 1.0000 0.2500 0.9236 0.7784 1.0000\n O O4 1.0000 0.2500 0.8406 0.4812 1.0000\n O O5 1.0000 0.7500 0.8964 0.0656 1.0000\n O O6 1.0000 0.2500 0.8439 0.9939 1.0000\n O O7 1.0000 0.9406 0.6743 0.3306 1.0000\n O O8 1.0000 0.5594 0.6743 0.3306 1.0000\n O O9 1.0000 0.9360 0.6878 0.8363 1.0000\n O O10 1.0000 0.5640 0.6878 0.8363 1.0000\n O O11 1.0000 0.2500 0.5899 0.6559 1.0000\n O O12 1.0000 0.7500 0.5744 0.5423 1.0000\n O O13 1.0000 0.2500 0.5816 0.1617 1.0000\n O O14 1.0000 0.7500 0.5687 0.0438 1.0000\n O O15 1.0000 0.2500 0.4256 0.4577 1.0000\n O O16 1.0000 0.7500 0.4101 0.3441 1.0000\n O O17 1.0000 0.2500 0.4313 0.9562 1.0000\n O O18 1.0000 0.7500 0.4184 0.8383 1.0000\n O O19 1.0000 0.0594 0.3257 0.6694 1.0000\n O O20 1.0000 0.4406 0.3257 0.6694 1.0000\n O O21 1.0000 0.4360 0.3122 0.1637 1.0000\n O O22 1.0000 0.0640 0.3122 0.1637 1.0000\n O O23 1.0000 0.7500 0.1594 0.5188 1.0000\n O O24 1.0000 0.2500 0.1015 0.4196 1.0000\n O O25 1.0000 0.7500 0.1561 0.0061 1.0000\n O O26 1.0000 0.7500 0.0798 0.7332 1.0000\n O O27 1.0000 0.2500 0.1036 0.9344 1.0000\n O O28 1.0000 0.7500 0.0764 0.2216 1.0000\n Md Md1 1.0000 0.3492 0.8414 0.2872 1.0000\n" + }, + { + "action_prompt": "Insert Ru between atoms at indices 10 and 24 that are 1.0300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.1851\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9030 0.6171 1\n Li Li1 1 0.9799 0.7523 0.8807 1\n Li Li2 1 0.5201 0.7523 0.8807 1\n Li Li3 1 0.9793 0.7383 0.3640 1\n Li Li4 1 0.5207 0.7383 0.3640 1\n Li Li5 1 0.4793 0.2617 0.6360 1\n Li Li6 1 0.0207 0.2617 0.6360 1\n Li Li7 1 0.4799 0.2477 0.1193 1\n Li Li8 1 0.0201 0.2477 0.1193 1\n Li Li9 1 0.2500 0.0970 0.3829 1\n Mn Mn10 1 0.2500 0.6613 0.6074 1\n Mn Mn11 1 0.2500 0.6588 0.1014 1\n Mn Mn12 1 0.7500 0.3412 0.8986 1\n Mn Mn13 1 0.7500 0.3387 0.3926 1\n P P14 1 0.7500 0.5857 0.6389 1\n P P15 1 0.7500 0.5816 0.1367 1\n P P16 1 0.2500 0.4184 0.8633 1\n P P17 1 0.2500 0.4143 0.3611 1\n C C18 1 0.2500 0.9642 0.6394 1\n C C19 1 0.2500 0.9535 0.1463 1\n C C20 1 0.7500 0.0465 0.8537 1\n C C21 1 0.7500 0.0358 0.3606 1\n O O22 1 0.2500 0.9241 0.5168 1\n O O23 1 0.7500 0.9039 0.8148 1\n O O24 1 0.2500 0.9198 0.0255 1\n O O25 1 0.2500 0.8480 0.7328 1\n O O26 1 0.7500 0.8928 0.3318 1\n O O27 1 0.2500 0.8350 0.2401 1\n O O28 1 0.9363 0.6880 0.5856 1\n O O29 1 0.5637 0.6880 0.5856 1\n O O30 1 0.9401 0.6736 0.0793 1\n O O31 1 0.5599 0.6736 0.0793 1\n O O32 1 0.2500 0.5915 0.9052 1\n O O33 1 0.7500 0.5702 0.7930 1\n O O34 1 0.2500 0.5807 0.4137 1\n O O35 1 0.7500 0.5728 0.2919 1\n O O36 1 0.2500 0.4272 0.7081 1\n O O37 1 0.7500 0.4193 0.5863 1\n O O38 1 0.2500 0.4298 0.2070 1\n O O39 1 0.7500 0.4085 0.0948 1\n O O40 1 0.0599 0.3264 0.9207 1\n O O41 1 0.4401 0.3264 0.9207 1\n O O42 1 0.4363 0.3120 0.4144 1\n O O43 1 0.0637 0.3120 0.4144 1\n O O44 1 0.7500 0.1650 0.7599 1\n O O45 1 0.2500 0.1072 0.6682 1\n O O46 1 0.7500 0.1520 0.2672 1\n O O47 1 0.7500 0.0802 0.9745 1\n O O48 1 0.2500 0.0961 0.1852 1\n O O49 1 0.7500 0.0759 0.4832 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O28Ru\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O28 Ru1\"\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.9030 0.6171 1.0000\n Li Li2 1.0000 0.9799 0.7523 0.8807 1.0000\n Li Li3 1.0000 0.5201 0.7523 0.8807 1.0000\n Li Li4 1.0000 0.9793 0.7383 0.3640 1.0000\n Li Li5 1.0000 0.5207 0.7383 0.3640 1.0000\n Li Li6 1.0000 0.4793 0.2617 0.6360 1.0000\n Li Li7 1.0000 0.0207 0.2617 0.6360 1.0000\n Li Li8 1.0000 0.4799 0.2477 0.1193 1.0000\n Li Li9 1.0000 0.0201 0.2477 0.1193 1.0000\n Li Li10 1.0000 0.2500 0.0970 0.3829 1.0000\n Mn Mn1 1.0000 0.2500 0.6613 0.6074 1.0000\n Mn Mn2 1.0000 0.2500 0.6588 0.1014 1.0000\n Mn Mn3 1.0000 0.7500 0.3412 0.8986 1.0000\n Mn Mn4 1.0000 0.7500 0.3387 0.3926 1.0000\n P P1 1.0000 0.7500 0.5857 0.6389 1.0000\n P P2 1.0000 0.7500 0.5816 0.1367 1.0000\n P P3 1.0000 0.2500 0.4184 0.8633 1.0000\n P P4 1.0000 0.2500 0.4143 0.3611 1.0000\n C C1 1.0000 0.2500 0.9642 0.6394 1.0000\n C C2 1.0000 0.2500 0.9535 0.1463 1.0000\n C C3 1.0000 0.7500 0.0465 0.8537 1.0000\n C C4 1.0000 0.7500 0.0358 0.3606 1.0000\n O O1 1.0000 0.2500 0.9241 0.5168 1.0000\n O O2 1.0000 0.7500 0.9039 0.8148 1.0000\n O O3 1.0000 0.2500 0.9198 0.0255 1.0000\n O O4 1.0000 0.2500 0.8480 0.7328 1.0000\n O O5 1.0000 0.7500 0.8928 0.3318 1.0000\n O O6 1.0000 0.2500 0.8350 0.2401 1.0000\n O O7 1.0000 0.9363 0.6880 0.5856 1.0000\n O O8 1.0000 0.5637 0.6880 0.5856 1.0000\n O O9 1.0000 0.9401 0.6736 0.0793 1.0000\n O O10 1.0000 0.5599 0.6736 0.0793 1.0000\n O O11 1.0000 0.2500 0.5915 0.9052 1.0000\n O O12 1.0000 0.7500 0.5702 0.7930 1.0000\n O O13 1.0000 0.2500 0.5807 0.4137 1.0000\n O O14 1.0000 0.7500 0.5728 0.2919 1.0000\n O O15 1.0000 0.2500 0.4272 0.7081 1.0000\n O O16 1.0000 0.7500 0.4193 0.5863 1.0000\n O O17 1.0000 0.2500 0.4298 0.2070 1.0000\n O O18 1.0000 0.7500 0.4085 0.0948 1.0000\n O O19 1.0000 0.0599 0.3264 0.9207 1.0000\n O O20 1.0000 0.4401 0.3264 0.9207 1.0000\n O O21 1.0000 0.4363 0.3120 0.4144 1.0000\n O O22 1.0000 0.0637 0.3120 0.4144 1.0000\n O O23 1.0000 0.7500 0.1650 0.7599 1.0000\n O O24 1.0000 0.2500 0.1072 0.6682 1.0000\n O O25 1.0000 0.7500 0.1520 0.2672 1.0000\n O O26 1.0000 0.7500 0.0802 0.9745 1.0000\n O O27 1.0000 0.2500 0.0961 0.1852 1.0000\n O O28 1.0000 0.7500 0.0759 0.4832 1.0000\n Ru Ru1 1.0000 0.2500 0.7047 0.5098 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 10 and 12 that are 1.4500 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_BaLaCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaCl5\n_chemical_formula_sum 'Ba4 La4 Cl20'\n_cell_volume 832.3733\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7817 0.2500 0.0564 1\n Ba Ba1 1 0.2817 0.7500 0.4436 1\n Ba Ba2 1 0.7183 0.2500 0.5564 1\n Ba Ba3 1 0.2183 0.7500 0.9436 1\n La La4 1 0.4332 0.7500 0.1787 1\n La La5 1 0.9332 0.2500 0.3213 1\n La La6 1 0.0668 0.7500 0.6787 1\n La La7 1 0.5668 0.2500 0.8213 1\n Cl Cl8 1 0.7230 0.7500 0.0630 1\n Cl Cl9 1 0.2430 0.4936 0.0860 1\n Cl Cl10 1 0.2430 0.0064 0.0860 1\n Cl Cl11 1 0.7635 0.4774 0.2074 1\n Cl Cl12 1 0.7635 0.0226 0.2074 1\n Cl Cl13 1 0.2635 0.9774 0.2926 1\n Cl Cl14 1 0.2635 0.5226 0.2926 1\n Cl Cl15 1 0.7430 0.9936 0.4140 1\n Cl Cl16 1 0.7430 0.5064 0.4140 1\n Cl Cl17 1 0.2230 0.2500 0.4370 1\n Cl Cl18 1 0.7770 0.7500 0.5630 1\n Cl Cl19 1 0.2570 0.4936 0.5860 1\n Cl Cl20 1 0.2570 0.0064 0.5860 1\n Cl Cl21 1 0.7365 0.4774 0.7074 1\n Cl Cl22 1 0.7365 0.0226 0.7074 1\n Cl Cl23 1 0.2365 0.9774 0.7926 1\n Cl Cl24 1 0.2365 0.5226 0.7926 1\n Cl Cl25 1 0.7570 0.9936 0.9140 1\n Cl Cl26 1 0.7570 0.5064 0.9140 1\n Cl Cl27 1 0.2770 0.2500 0.9370 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4La4Cl20Au\n_chemical_formula_sum \"Ba4 La4 Cl20 Au1\"\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7817 0.2500 0.0564 1.0000\n Ba Ba2 1.0000 0.2817 0.7500 0.4436 1.0000\n Ba Ba3 1.0000 0.7183 0.2500 0.5564 1.0000\n Ba Ba4 1.0000 0.2183 0.7500 0.9436 1.0000\n La La1 1.0000 0.4332 0.7500 0.1787 1.0000\n La La2 1.0000 0.9332 0.2500 0.3213 1.0000\n La La3 1.0000 0.0668 0.7500 0.6787 1.0000\n La La4 1.0000 0.5668 0.2500 0.8213 1.0000\n Cl Cl1 1.0000 0.7230 0.7500 0.0630 1.0000\n Cl Cl2 1.0000 0.2430 0.4936 0.0860 1.0000\n Cl Cl3 1.0000 0.2430 0.0064 0.0860 1.0000\n Cl Cl4 1.0000 0.7635 0.4774 0.2074 1.0000\n Cl Cl5 1.0000 0.7635 0.0226 0.2074 1.0000\n Cl Cl6 1.0000 0.2635 0.9774 0.2926 1.0000\n Cl Cl7 1.0000 0.2635 0.5226 0.2926 1.0000\n Cl Cl8 1.0000 0.7430 0.9936 0.4140 1.0000\n Cl Cl9 1.0000 0.7430 0.5064 0.4140 1.0000\n Cl Cl10 1.0000 0.2230 0.2500 0.4370 1.0000\n Cl Cl11 1.0000 0.7770 0.7500 0.5630 1.0000\n Cl Cl12 1.0000 0.2570 0.4936 0.5860 1.0000\n Cl Cl13 1.0000 0.2570 0.0064 0.5860 1.0000\n Cl Cl14 1.0000 0.7365 0.4774 0.7074 1.0000\n Cl Cl15 1.0000 0.7365 0.0226 0.7074 1.0000\n Cl Cl16 1.0000 0.2365 0.9774 0.7926 1.0000\n Cl Cl17 1.0000 0.2365 0.5226 0.7926 1.0000\n Cl Cl18 1.0000 0.7570 0.9936 0.9140 1.0000\n Cl Cl19 1.0000 0.7570 0.5064 0.9140 1.0000\n Cl Cl20 1.0000 0.2770 0.2500 0.9370 1.0000\n Au Au1 1.0000 0.4383 0.0125 0.1315 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 17 and 23 that are 1.8000 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Y2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ge2O7\n_chemical_formula_sum 'Y8 Ge8 O28'\n_cell_volume 580.7274\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6853 0.1684 0.8811 1\n Y Y1 1 0.9544 0.6681 0.8874 1\n Y Y2 1 0.3663 0.2300 0.6307 1\n Y Y3 1 0.8890 0.9192 0.6436 1\n Y Y4 1 0.1110 0.0808 0.3564 1\n Y Y5 1 0.6337 0.7700 0.3693 1\n Y Y6 1 0.0456 0.3319 0.1126 1\n Y Y7 1 0.3147 0.8316 0.1189 1\n Ge Ge8 1 0.1685 0.1470 0.8864 1\n Ge Ge9 1 0.4860 0.6677 0.8362 1\n Ge Ge10 1 0.8553 0.3858 0.6223 1\n Ge Ge11 1 0.3899 0.7351 0.6028 1\n Ge Ge12 1 0.6101 0.2649 0.3972 1\n Ge Ge13 1 0.1447 0.6142 0.3777 1\n Ge Ge14 1 0.5140 0.3323 0.1638 1\n Ge Ge15 1 0.8315 0.8530 0.1136 1\n O O16 1 0.7554 0.9035 0.9818 1\n O O17 1 0.0010 0.3363 0.9176 1\n O O18 1 0.2915 0.7168 0.9185 1\n O O19 1 0.6589 0.5078 0.8826 1\n O O20 1 0.3664 0.2113 0.8123 1\n O O21 1 0.9919 0.9797 0.8167 1\n O O22 1 0.6006 0.8688 0.7767 1\n O O23 1 0.3909 0.5539 0.7006 1\n O O24 1 0.7064 0.2132 0.6887 1\n O O25 1 0.9296 0.6042 0.6967 1\n O O26 1 0.2251 0.9190 0.6225 1\n O O27 1 0.0386 0.2250 0.5823 1\n O O28 1 0.6026 0.8365 0.5490 1\n O O29 1 0.7043 0.4404 0.5070 1\n O O30 1 0.2957 0.5596 0.4930 1\n O O31 1 0.3974 0.1635 0.4510 1\n O O32 1 0.9614 0.7750 0.4177 1\n O O33 1 0.7749 0.0810 0.3775 1\n O O34 1 0.0704 0.3958 0.3033 1\n O O35 1 0.2936 0.7868 0.3113 1\n O O36 1 0.6091 0.4461 0.2994 1\n O O37 1 0.3994 0.1312 0.2233 1\n O O38 1 0.0081 0.0203 0.1833 1\n O O39 1 0.6336 0.7887 0.1877 1\n O O40 1 0.3411 0.4922 0.1174 1\n O O41 1 0.7085 0.2832 0.0815 1\n O O42 1 0.9990 0.6636 0.0824 1\n O O43 1 0.2446 0.0965 0.0182 1\n", + "output": "data_image0\n_chemical_formula_structural Y8Ge8O28Rn\n_chemical_formula_sum \"Y8 Ge8 O28 Rn1\"\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6853 0.1684 0.8811 1.0000\n Y Y2 1.0000 0.9544 0.6681 0.8874 1.0000\n Y Y3 1.0000 0.3663 0.2300 0.6307 1.0000\n Y Y4 1.0000 0.8890 0.9192 0.6436 1.0000\n Y Y5 1.0000 0.1110 0.0808 0.3564 1.0000\n Y Y6 1.0000 0.6337 0.7700 0.3693 1.0000\n Y Y7 1.0000 0.0456 0.3319 0.1126 1.0000\n Y Y8 1.0000 0.3147 0.8316 0.1189 1.0000\n Ge Ge1 1.0000 0.1685 0.1470 0.8864 1.0000\n Ge Ge2 1.0000 0.4860 0.6677 0.8362 1.0000\n Ge Ge3 1.0000 0.8553 0.3858 0.6223 1.0000\n Ge Ge4 1.0000 0.3899 0.7351 0.6028 1.0000\n Ge Ge5 1.0000 0.6101 0.2649 0.3972 1.0000\n Ge Ge6 1.0000 0.1447 0.6142 0.3777 1.0000\n Ge Ge7 1.0000 0.5140 0.3323 0.1638 1.0000\n Ge Ge8 1.0000 0.8315 0.8530 0.1136 1.0000\n O O1 1.0000 0.7554 0.9035 0.9818 1.0000\n O O2 1.0000 0.0010 0.3363 0.9176 1.0000\n O O3 1.0000 0.2915 0.7168 0.9185 1.0000\n O O4 1.0000 0.6589 0.5078 0.8826 1.0000\n O O5 1.0000 0.3664 0.2113 0.8123 1.0000\n O O6 1.0000 0.9919 0.9797 0.8167 1.0000\n O O7 1.0000 0.6006 0.8688 0.7767 1.0000\n O O8 1.0000 0.3909 0.5539 0.7006 1.0000\n O O9 1.0000 0.7064 0.2132 0.6887 1.0000\n O O10 1.0000 0.9296 0.6042 0.6967 1.0000\n O O11 1.0000 0.2251 0.9190 0.6225 1.0000\n O O12 1.0000 0.0386 0.2250 0.5823 1.0000\n O O13 1.0000 0.6026 0.8365 0.5490 1.0000\n O O14 1.0000 0.7043 0.4404 0.5070 1.0000\n O O15 1.0000 0.2957 0.5596 0.4930 1.0000\n O O16 1.0000 0.3974 0.1635 0.4510 1.0000\n O O17 1.0000 0.9614 0.7750 0.4177 1.0000\n O O18 1.0000 0.7749 0.0810 0.3775 1.0000\n O O19 1.0000 0.0704 0.3958 0.3033 1.0000\n O O20 1.0000 0.2936 0.7868 0.3113 1.0000\n O O21 1.0000 0.6091 0.4461 0.2994 1.0000\n O O22 1.0000 0.3994 0.1312 0.2233 1.0000\n O O23 1.0000 0.0081 0.0203 0.1833 1.0000\n O O24 1.0000 0.6336 0.7887 0.1877 1.0000\n O O25 1.0000 0.3411 0.4922 0.1174 1.0000\n O O26 1.0000 0.7085 0.2832 0.0815 1.0000\n O O27 1.0000 0.9990 0.6637 0.0824 1.0000\n O O28 1.0000 0.2446 0.0965 0.0182 1.0000\n Rn Rn1 1.0000 0.1689 0.4300 0.8241 1.0000\n" + }, + { + "action_prompt": "Insert Zn between atoms at indices 1 and 24 that are 0.9800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_RbB3Te2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbB3Te2O9\n_chemical_formula_sum 'Rb2 B6 Te4 O18'\n_cell_volume 467.5639\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6759 0.0000 0.7500 1\n Rb Rb1 1 0.3241 0.0000 0.2500 1\n B B2 1 0.1569 0.8009 0.9423 1\n B B3 1 0.8431 0.8009 0.4423 1\n B B4 1 0.1607 0.5000 0.7500 1\n B B5 1 0.8393 0.5000 0.2500 1\n B B6 1 0.1569 0.1991 0.5577 1\n B B7 1 0.8431 0.1991 0.0577 1\n Te Te8 1 0.2948 0.7027 0.5646 1\n Te Te9 1 0.7052 0.7027 0.0646 1\n Te Te10 1 0.2948 0.2973 0.9354 1\n Te Te11 1 0.7052 0.2973 0.4354 1\n O O12 1 0.3002 0.9794 0.9047 1\n O O13 1 0.6998 0.9794 0.4047 1\n O O14 1 0.9137 0.8360 0.9498 1\n O O15 1 0.0863 0.8360 0.4498 1\n O O16 1 0.7420 0.5956 0.4702 1\n O O17 1 0.2580 0.5956 0.9702 1\n O O18 1 0.0362 0.6198 0.6648 1\n O O19 1 0.9638 0.6198 0.1648 1\n O O20 1 0.3985 0.5000 0.7500 1\n O O21 1 0.6015 0.5000 0.2500 1\n O O22 1 0.0362 0.3802 0.8352 1\n O O23 1 0.9638 0.3802 0.3352 1\n O O24 1 0.7420 0.4044 0.0298 1\n O O25 1 0.2580 0.4044 0.5298 1\n O O26 1 0.9137 0.1640 0.5502 1\n O O27 1 0.0863 0.1640 0.0502 1\n O O28 1 0.3002 0.0206 0.5953 1\n O O29 1 0.6998 0.0206 0.0953 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2B6Te4O18Zn\n_chemical_formula_sum \"Rb2 B6 Te4 O18 Zn1\"\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6759 0.0000 0.7500 1.0000\n Rb Rb2 1.0000 0.3241 0.0000 0.2500 1.0000\n B B1 1.0000 0.1569 0.8009 0.9423 1.0000\n B B2 1.0000 0.8431 0.8009 0.4423 1.0000\n B B3 1.0000 0.1607 0.5000 0.7500 1.0000\n B B4 1.0000 0.8393 0.5000 0.2500 1.0000\n B B5 1.0000 0.1569 0.1991 0.5577 1.0000\n B B6 1.0000 0.8431 0.1991 0.0577 1.0000\n Te Te1 1.0000 0.2948 0.7027 0.5646 1.0000\n Te Te2 1.0000 0.7052 0.7027 0.0646 1.0000\n Te Te3 1.0000 0.2948 0.2973 0.9354 1.0000\n Te Te4 1.0000 0.7052 0.2973 0.4354 1.0000\n O O1 1.0000 0.3002 0.9794 0.9047 1.0000\n O O2 1.0000 0.6998 0.9794 0.4047 1.0000\n O O3 1.0000 0.9137 0.8360 0.9498 1.0000\n O O4 1.0000 0.0863 0.8360 0.4498 1.0000\n O O5 1.0000 0.7420 0.5956 0.4702 1.0000\n O O6 1.0000 0.2580 0.5956 0.9702 1.0000\n O O7 1.0000 0.0362 0.6198 0.6648 1.0000\n O O8 1.0000 0.9638 0.6198 0.1648 1.0000\n O O9 1.0000 0.3985 0.5000 0.7500 1.0000\n O O10 1.0000 0.6015 0.5000 0.2500 1.0000\n O O11 1.0000 0.0362 0.3802 0.8352 1.0000\n O O12 1.0000 0.9638 0.3802 0.3352 1.0000\n O O13 1.0000 0.7420 0.4044 0.0298 1.0000\n O O14 1.0000 0.2580 0.4044 0.5298 1.0000\n O O15 1.0000 0.9137 0.1640 0.5502 1.0000\n O O16 1.0000 0.0863 0.1640 0.0502 1.0000\n O O17 1.0000 0.3002 0.0206 0.5953 1.0000\n O O18 1.0000 0.6998 0.0206 0.0953 1.0000\n Zn Zn1 1.0000 0.4226 0.0953 0.1981 1.0000\n" + }, + { + "action_prompt": "Insert Hf between atoms at indices 17 and 23 that are 3.1100 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2WO6\n_chemical_formula_sum 'Sm8 W4 O24'\n_cell_volume 495.9445\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0238 0.3963 0.0357 1\n Sm Sm1 1 0.0331 0.2811 0.6296 1\n Sm Sm2 1 0.4669 0.7189 0.1296 1\n Sm Sm3 1 0.4762 0.6037 0.5357 1\n Sm Sm4 1 0.5238 0.1037 0.9643 1\n Sm Sm5 1 0.5331 0.2189 0.3704 1\n Sm Sm6 1 0.9669 0.7811 0.8704 1\n Sm Sm7 1 0.9762 0.8963 0.4643 1\n W W8 1 0.0419 0.0041 0.1506 1\n W W9 1 0.4581 0.9959 0.6506 1\n W W10 1 0.5419 0.4959 0.8494 1\n W W11 1 0.9581 0.5041 0.3494 1\n O O12 1 0.0715 0.6520 0.4732 1\n O O13 1 0.1717 0.5491 0.2097 1\n O O14 1 0.1876 0.8640 0.6796 1\n O O15 1 0.1875 0.8617 0.2618 1\n O O16 1 0.2238 0.3887 0.4340 1\n O O17 1 0.2486 0.0900 0.5089 1\n O O18 1 0.2514 0.9100 0.0089 1\n O O19 1 0.2762 0.6113 0.9340 1\n O O20 1 0.3125 0.1383 0.7618 1\n O O21 1 0.3124 0.1360 0.1796 1\n O O22 1 0.3283 0.4509 0.7097 1\n O O23 1 0.4285 0.3480 0.9732 1\n O O24 1 0.5715 0.8480 0.5268 1\n O O25 1 0.6717 0.9509 0.7903 1\n O O26 1 0.6876 0.6360 0.3204 1\n O O27 1 0.6875 0.6383 0.7382 1\n O O28 1 0.7238 0.1113 0.5660 1\n O O29 1 0.7486 0.4100 0.4911 1\n O O30 1 0.7514 0.5900 0.9911 1\n O O31 1 0.7762 0.8887 0.0660 1\n O O32 1 0.8125 0.3617 0.2382 1\n O O33 1 0.8124 0.3640 0.8204 1\n O O34 1 0.8283 0.0491 0.2903 1\n O O35 1 0.9285 0.1520 0.0268 1\n", + "output": "data_image0\n_chemical_formula_structural Sm8W4O24Hf\n_chemical_formula_sum \"Sm8 W4 O24 Hf1\"\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0238 0.3963 0.0357 1.0000\n Sm Sm2 1.0000 0.0331 0.2811 0.6296 1.0000\n Sm Sm3 1.0000 0.4669 0.7189 0.1296 1.0000\n Sm Sm4 1.0000 0.4762 0.6037 0.5357 1.0000\n Sm Sm5 1.0000 0.5238 0.1037 0.9643 1.0000\n Sm Sm6 1.0000 0.5331 0.2189 0.3704 1.0000\n Sm Sm7 1.0000 0.9669 0.7811 0.8704 1.0000\n Sm Sm8 1.0000 0.9762 0.8963 0.4643 1.0000\n W W1 1.0000 0.0419 0.0041 0.1506 1.0000\n W W2 1.0000 0.4581 0.9959 0.6506 1.0000\n W W3 1.0000 0.5419 0.4959 0.8494 1.0000\n W W4 1.0000 0.9581 0.5041 0.3494 1.0000\n O O1 1.0000 0.0715 0.6520 0.4732 1.0000\n O O2 1.0000 0.1717 0.5491 0.2097 1.0000\n O O3 1.0000 0.1876 0.8640 0.6796 1.0000\n O O4 1.0000 0.1875 0.8617 0.2618 1.0000\n O O5 1.0000 0.2238 0.3887 0.4340 1.0000\n O O6 1.0000 0.2486 0.0900 0.5089 1.0000\n O O7 1.0000 0.2514 0.9100 0.0089 1.0000\n O O8 1.0000 0.2762 0.6113 0.9340 1.0000\n O O9 1.0000 0.3125 0.1383 0.7618 1.0000\n O O10 1.0000 0.3124 0.1360 0.1796 1.0000\n O O11 1.0000 0.3283 0.4509 0.7097 1.0000\n O O12 1.0000 0.4285 0.3480 0.9732 1.0000\n O O13 1.0000 0.5715 0.8480 0.5268 1.0000\n O O14 1.0000 0.6717 0.9509 0.7903 1.0000\n O O15 1.0000 0.6876 0.6360 0.3204 1.0000\n O O16 1.0000 0.6875 0.6383 0.7382 1.0000\n O O17 1.0000 0.7238 0.1113 0.5660 1.0000\n O O18 1.0000 0.7486 0.4100 0.4911 1.0000\n O O19 1.0000 0.7514 0.5900 0.9911 1.0000\n O O20 1.0000 0.7762 0.8887 0.0660 1.0000\n O O21 1.0000 0.8125 0.3617 0.2382 1.0000\n O O22 1.0000 0.8124 0.3640 0.8204 1.0000\n O O23 1.0000 0.8283 0.0491 0.2903 1.0000\n O O24 1.0000 0.9285 0.1520 0.0268 1.0000\n Hf Hf1 1.0000 0.3534 0.2403 0.7794 1.0000\n" + }, + { + "action_prompt": "Insert Pr between atoms at indices 2 and 14 that are 3.9300 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Ti3Mn3(FeO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti3Mn3(FeO8)2\n_chemical_formula_sum 'Li4 Ti3 Mn3 Fe2 O16'\n_cell_volume 293.0602\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3265 0.6677 0.8903 1\n Li Li1 1 0.0020 0.0024 0.9954 1\n Li Li2 1 0.0059 0.9950 0.4967 1\n Li Li3 1 0.6673 0.3289 0.3953 1\n Ti Ti4 1 0.1687 0.3399 0.2163 1\n Ti Ti5 1 0.6593 0.8326 0.2157 1\n Ti Ti6 1 0.8319 0.1719 0.7141 1\n Mn Mn7 1 0.1670 0.8291 0.2122 1\n Mn Mn8 1 0.3410 0.1689 0.7138 1\n Mn Mn9 1 0.8271 0.6601 0.7156 1\n Fe Fe10 1 0.3358 0.6693 0.4926 1\n Fe Fe11 1 0.6580 0.3383 0.9897 1\n O O12 1 0.1646 0.3233 0.6020 1\n O O13 1 0.4878 0.5195 0.3318 1\n O O14 1 0.3278 0.6686 0.1061 1\n O O15 1 0.0048 0.9970 0.3088 1\n O O16 1 0.0167 0.0202 0.8103 1\n O O17 1 0.6797 0.8348 0.6035 1\n O O18 1 0.0408 0.5022 0.3456 1\n O O19 1 0.4932 0.9584 0.3410 1\n O O20 1 0.8320 0.1650 0.1046 1\n O O21 1 0.1795 0.8492 0.6016 1\n O O22 1 0.5209 0.0392 0.8358 1\n O O23 1 0.9561 0.4812 0.8351 1\n O O24 1 0.6546 0.3098 0.6030 1\n O O25 1 0.3268 0.1835 0.0984 1\n O O26 1 0.5009 0.4671 0.8367 1\n O O27 1 0.8230 0.6766 0.0960 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti3Mn3Fe2O16Pr\n_chemical_formula_sum \"Li4 Ti3 Mn3 Fe2 O16 Pr1\"\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3265 0.6677 0.8903 1.0000\n Li Li2 1.0000 0.0020 0.0024 0.9954 1.0000\n Li Li3 1.0000 0.0059 0.9950 0.4967 1.0000\n Li Li4 1.0000 0.6673 0.3289 0.3953 1.0000\n Ti Ti1 1.0000 0.1687 0.3399 0.2163 1.0000\n Ti Ti2 1.0000 0.6593 0.8326 0.2157 1.0000\n Ti Ti3 1.0000 0.8319 0.1719 0.7141 1.0000\n Mn Mn1 1.0000 0.1670 0.8291 0.2122 1.0000\n Mn Mn2 1.0000 0.3410 0.1689 0.7138 1.0000\n Mn Mn3 1.0000 0.8271 0.6601 0.7156 1.0000\n Fe Fe1 1.0000 0.3358 0.6693 0.4926 1.0000\n Fe Fe2 1.0000 0.6580 0.3383 0.9897 1.0000\n O O1 1.0000 0.1646 0.3233 0.6020 1.0000\n O O2 1.0000 0.4878 0.5195 0.3318 1.0000\n O O3 1.0000 0.3278 0.6686 0.1061 1.0000\n O O4 1.0000 0.0048 0.9970 0.3088 1.0000\n O O5 1.0000 0.0167 0.0202 0.8103 1.0000\n O O6 1.0000 0.6797 0.8348 0.6035 1.0000\n O O7 1.0000 0.0408 0.5022 0.3456 1.0000\n O O8 1.0000 0.4932 0.9584 0.3410 1.0000\n O O9 1.0000 0.8320 0.1650 0.1046 1.0000\n O O10 1.0000 0.1795 0.8492 0.6016 1.0000\n O O11 1.0000 0.5209 0.0392 0.8358 1.0000\n O O12 1.0000 0.9561 0.4812 0.8351 1.0000\n O O13 1.0000 0.6546 0.3098 0.6030 1.0000\n O O14 1.0000 0.3268 0.1835 0.0984 1.0000\n O O15 1.0000 0.5009 0.4671 0.8367 1.0000\n O O16 1.0000 0.8230 0.6766 0.0960 1.0000\n Pr Pr1 1.0000 0.2596 0.7378 0.1888 1.0000\n" + }, + { + "action_prompt": "Insert H between atoms at indices 6 and 14 that are 1.2500 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_LiAlFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlFeO4\n_chemical_formula_sum 'Li4 Al4 Fe4 O16'\n_cell_volume 281.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.1012 0.6132 1\n Li Li1 1 0.7500 0.3988 0.1132 1\n Li Li2 1 0.2500 0.6012 0.8868 1\n Li Li3 1 0.7500 0.8988 0.3868 1\n Al Al4 1 0.2500 0.0109 0.1250 1\n Al Al5 1 0.7500 0.4891 0.6250 1\n Al Al6 1 0.2500 0.5109 0.3750 1\n Al Al7 1 0.7500 0.9891 0.8750 1\n Fe Fe8 1 0.7500 0.2314 0.3406 1\n Fe Fe9 1 0.2500 0.2686 0.8406 1\n Fe Fe10 1 0.7500 0.7314 0.1594 1\n Fe Fe11 1 0.2500 0.7686 0.6594 1\n O O12 1 0.2500 0.0986 0.9576 1\n O O13 1 0.2500 0.1303 0.4258 1\n O O14 1 0.7500 0.1087 0.1931 1\n O O15 1 0.7500 0.1434 0.7537 1\n O O16 1 0.2500 0.3566 0.2537 1\n O O17 1 0.2500 0.3913 0.6931 1\n O O18 1 0.7500 0.3697 0.9258 1\n O O19 1 0.7500 0.4014 0.4576 1\n O O20 1 0.2500 0.5986 0.5424 1\n O O21 1 0.2500 0.6303 0.0742 1\n O O22 1 0.7500 0.6087 0.3069 1\n O O23 1 0.7500 0.6434 0.7463 1\n O O24 1 0.2500 0.8566 0.2463 1\n O O25 1 0.2500 0.8913 0.8069 1\n O O26 1 0.7500 0.8697 0.5742 1\n O O27 1 0.7500 0.9014 0.0424 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Al4Fe4O16H\n_chemical_formula_sum \"Li4 Al4 Fe4 O16 H1\"\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.1012 0.6132 1.0000\n Li Li2 1.0000 0.7500 0.3988 0.1132 1.0000\n Li Li3 1.0000 0.2500 0.6012 0.8868 1.0000\n Li Li4 1.0000 0.7500 0.8988 0.3868 1.0000\n Al Al1 1.0000 0.2500 0.0109 0.1250 1.0000\n Al Al2 1.0000 0.7500 0.4891 0.6250 1.0000\n Al Al3 1.0000 0.2500 0.5109 0.3750 1.0000\n Al Al4 1.0000 0.7500 0.9891 0.8750 1.0000\n Fe Fe1 1.0000 0.7500 0.2314 0.3406 1.0000\n Fe Fe2 1.0000 0.2500 0.2686 0.8406 1.0000\n Fe Fe3 1.0000 0.7500 0.7314 0.1594 1.0000\n Fe Fe4 1.0000 0.2500 0.7686 0.6594 1.0000\n O O1 1.0000 0.2500 0.0986 0.9576 1.0000\n O O2 1.0000 0.2500 0.1303 0.4258 1.0000\n O O3 1.0000 0.7500 0.1087 0.1931 1.0000\n O O4 1.0000 0.7500 0.1434 0.7537 1.0000\n O O5 1.0000 0.2500 0.3566 0.2537 1.0000\n O O6 1.0000 0.2500 0.3913 0.6931 1.0000\n O O7 1.0000 0.7500 0.3697 0.9258 1.0000\n O O8 1.0000 0.7500 0.4014 0.4576 1.0000\n O O9 1.0000 0.2500 0.5986 0.5424 1.0000\n O O10 1.0000 0.2500 0.6303 0.0742 1.0000\n O O11 1.0000 0.7500 0.6087 0.3069 1.0000\n O O12 1.0000 0.7500 0.6434 0.7463 1.0000\n O O13 1.0000 0.2500 0.8566 0.2463 1.0000\n O O14 1.0000 0.2500 0.8913 0.8069 1.0000\n O O15 1.0000 0.7500 0.8697 0.5742 1.0000\n O O16 1.0000 0.7500 0.9014 0.0424 1.0000\n H H1 1.0000 0.3906 0.3978 0.3239 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 10 and 17 that are 4.5300 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_La2Cd2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Cd2O5\n_chemical_formula_sum 'La8 Cd8 O20'\n_cell_volume 601.3303\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4927 0.9379 0.1158 1\n La La1 1 0.4927 0.9379 0.3842 1\n La La2 1 0.9927 0.5621 0.6158 1\n La La3 1 0.9927 0.5621 0.8842 1\n La La4 1 0.0073 0.4379 0.1158 1\n La La5 1 0.0073 0.4379 0.3842 1\n La La6 1 0.5073 0.0621 0.6158 1\n La La7 1 0.5073 0.0621 0.8842 1\n Cd Cd8 1 0.0000 0.0000 0.0000 1\n Cd Cd9 1 0.0000 0.0000 0.5000 1\n Cd Cd10 1 0.0236 0.0723 0.7500 1\n Cd Cd11 1 0.5236 0.4277 0.2500 1\n Cd Cd12 1 0.5000 0.5000 0.0000 1\n Cd Cd13 1 0.5000 0.5000 0.5000 1\n Cd Cd14 1 0.4764 0.5723 0.7500 1\n Cd Cd15 1 0.9764 0.9277 0.2500 1\n O O16 1 0.1353 0.0735 0.1403 1\n O O17 1 0.1353 0.0735 0.3597 1\n O O18 1 0.6214 0.0723 0.2500 1\n O O19 1 0.1835 0.3125 0.5352 1\n O O20 1 0.1835 0.3125 0.9648 1\n O O21 1 0.6835 0.1875 0.4648 1\n O O22 1 0.6835 0.1875 0.0352 1\n O O23 1 0.1214 0.4277 0.7500 1\n O O24 1 0.6353 0.4265 0.6403 1\n O O25 1 0.6353 0.4265 0.8597 1\n O O26 1 0.3647 0.5735 0.1403 1\n O O27 1 0.3647 0.5735 0.3597 1\n O O28 1 0.8786 0.5723 0.2500 1\n O O29 1 0.3165 0.8125 0.9648 1\n O O30 1 0.3165 0.8125 0.5352 1\n O O31 1 0.8165 0.6875 0.0352 1\n O O32 1 0.8165 0.6875 0.4648 1\n O O33 1 0.3786 0.9277 0.7500 1\n O O34 1 0.8647 0.9265 0.6403 1\n O O35 1 0.8647 0.9265 0.8597 1\n", + "output": "data_image0\n_chemical_formula_structural La8Cd8O20Ir\n_chemical_formula_sum \"La8 Cd8 O20 Ir1\"\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4927 0.9379 0.1158 1.0000\n La La2 1.0000 0.4927 0.9379 0.3842 1.0000\n La La3 1.0000 0.9927 0.5621 0.6158 1.0000\n La La4 1.0000 0.9927 0.5621 0.8842 1.0000\n La La5 1.0000 0.0073 0.4379 0.1158 1.0000\n La La6 1.0000 0.0073 0.4379 0.3842 1.0000\n La La7 1.0000 0.5073 0.0621 0.6158 1.0000\n La La8 1.0000 0.5073 0.0621 0.8842 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Cd Cd3 1.0000 0.0236 0.0723 0.7500 1.0000\n Cd Cd4 1.0000 0.5236 0.4277 0.2500 1.0000\n Cd Cd5 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd6 1.0000 0.5000 0.5000 0.5000 1.0000\n Cd Cd7 1.0000 0.4764 0.5723 0.7500 1.0000\n Cd Cd8 1.0000 0.9764 0.9277 0.2500 1.0000\n O O1 1.0000 0.1353 0.0735 0.1403 1.0000\n O O2 1.0000 0.1353 0.0735 0.3597 1.0000\n O O3 1.0000 0.6214 0.0723 0.2500 1.0000\n O O4 1.0000 0.1835 0.3125 0.5352 1.0000\n O O5 1.0000 0.1835 0.3125 0.9648 1.0000\n O O6 1.0000 0.6835 0.1875 0.4648 1.0000\n O O7 1.0000 0.6835 0.1875 0.0352 1.0000\n O O8 1.0000 0.1214 0.4277 0.7500 1.0000\n O O9 1.0000 0.6353 0.4265 0.6403 1.0000\n O O10 1.0000 0.6353 0.4265 0.8597 1.0000\n O O11 1.0000 0.3647 0.5735 0.1403 1.0000\n O O12 1.0000 0.3647 0.5735 0.3597 1.0000\n O O13 1.0000 0.8786 0.5723 0.2500 1.0000\n O O14 1.0000 0.3165 0.8125 0.9648 1.0000\n O O15 1.0000 0.3165 0.8125 0.5352 1.0000\n O O16 1.0000 0.8165 0.6875 0.0352 1.0000\n O O17 1.0000 0.8165 0.6875 0.4648 1.0000\n O O18 1.0000 0.3786 0.9277 0.7500 1.0000\n O O19 1.0000 0.8647 0.9265 0.6403 1.0000\n O O20 1.0000 0.8647 0.9265 0.8597 1.0000\n Ir Ir1 1.0000 0.1040 0.0732 0.4691 1.0000\n" + }, + { + "action_prompt": "Insert P between atoms at indices 11 and 34 that are 1.7700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3SnO8\n_chemical_formula_sum 'Mn12 Sn4 O32'\n_cell_volume 602.7158\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1115 0.1385 0.6250 1\n Mn Mn1 1 0.1250 0.3885 0.8615 1\n Mn Mn2 1 0.1385 0.6250 0.1115 1\n Mn Mn3 1 0.3615 0.3750 0.6115 1\n Mn Mn4 1 0.3750 0.6115 0.3615 1\n Mn Mn5 1 0.3885 0.8615 0.1250 1\n Mn Mn6 1 0.6115 0.3615 0.3750 1\n Mn Mn7 1 0.6250 0.1115 0.1385 1\n Mn Mn8 1 0.6385 0.8750 0.8885 1\n Mn Mn9 1 0.8615 0.1250 0.3885 1\n Mn Mn10 1 0.8750 0.8885 0.6385 1\n Mn Mn11 1 0.8885 0.6385 0.8750 1\n Sn Sn12 1 0.1250 0.8750 0.3750 1\n Sn Sn13 1 0.3750 0.1250 0.8750 1\n Sn Sn14 1 0.6250 0.6250 0.6250 1\n Sn Sn15 1 0.8750 0.3750 0.1250 1\n O O16 1 0.0917 0.1233 0.3958 1\n O O17 1 0.1042 0.9083 0.6233 1\n O O18 1 0.1179 0.6179 0.8821 1\n O O19 1 0.1267 0.1583 0.8542 1\n O O20 1 0.1233 0.3958 0.0917 1\n O O21 1 0.1321 0.3679 0.6321 1\n O O22 1 0.1458 0.6267 0.3417 1\n O O23 1 0.1583 0.8542 0.1267 1\n O O24 1 0.3417 0.1458 0.6267 1\n O O25 1 0.3542 0.3733 0.8417 1\n O O26 1 0.3679 0.6321 0.1321 1\n O O27 1 0.3767 0.6042 0.5917 1\n O O28 1 0.3733 0.8417 0.3542 1\n O O29 1 0.3821 0.3821 0.3821 1\n O O30 1 0.3958 0.0917 0.1233 1\n O O31 1 0.4083 0.8767 0.8958 1\n O O32 1 0.5917 0.3767 0.6042 1\n O O33 1 0.6042 0.5917 0.3767 1\n O O34 1 0.6179 0.8821 0.1179 1\n O O35 1 0.6267 0.3417 0.1458 1\n O O36 1 0.6233 0.1042 0.9083 1\n O O37 1 0.6321 0.1321 0.3679 1\n O O38 1 0.6458 0.8733 0.6583 1\n O O39 1 0.6583 0.6458 0.8733 1\n O O40 1 0.8417 0.3542 0.3733 1\n O O41 1 0.8542 0.1267 0.1583 1\n O O42 1 0.8679 0.8679 0.8679 1\n O O43 1 0.8767 0.8958 0.4083 1\n O O44 1 0.8733 0.6583 0.6458 1\n O O45 1 0.8821 0.1179 0.6179 1\n O O46 1 0.8958 0.4083 0.8767 1\n O O47 1 0.9083 0.6233 0.1042 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12Sn4O32P\n_chemical_formula_sum \"Mn12 Sn4 O32 P1\"\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1115 0.1385 0.6250 1.0000\n Mn Mn2 1.0000 0.1250 0.3885 0.8615 1.0000\n Mn Mn3 1.0000 0.1385 0.6250 0.1115 1.0000\n Mn Mn4 1.0000 0.3615 0.3750 0.6115 1.0000\n Mn Mn5 1.0000 0.3750 0.6115 0.3615 1.0000\n Mn Mn6 1.0000 0.3885 0.8615 0.1250 1.0000\n Mn Mn7 1.0000 0.6115 0.3615 0.3750 1.0000\n Mn Mn8 1.0000 0.6250 0.1115 0.1385 1.0000\n Mn Mn9 1.0000 0.6385 0.8750 0.8885 1.0000\n Mn Mn10 1.0000 0.8615 0.1250 0.3885 1.0000\n Mn Mn11 1.0000 0.8750 0.8885 0.6385 1.0000\n Mn Mn12 1.0000 0.8885 0.6385 0.8750 1.0000\n Sn Sn1 1.0000 0.1250 0.8750 0.3750 1.0000\n Sn Sn2 1.0000 0.3750 0.1250 0.8750 1.0000\n Sn Sn3 1.0000 0.6250 0.6250 0.6250 1.0000\n Sn Sn4 1.0000 0.8750 0.3750 0.1250 1.0000\n O O1 1.0000 0.0917 0.1233 0.3958 1.0000\n O O2 1.0000 0.1042 0.9083 0.6233 1.0000\n O O3 1.0000 0.1179 0.6179 0.8821 1.0000\n O O4 1.0000 0.1267 0.1583 0.8542 1.0000\n O O5 1.0000 0.1233 0.3958 0.0917 1.0000\n O O6 1.0000 0.1321 0.3679 0.6321 1.0000\n O O7 1.0000 0.1458 0.6267 0.3417 1.0000\n O O8 1.0000 0.1583 0.8542 0.1267 1.0000\n O O9 1.0000 0.3417 0.1458 0.6267 1.0000\n O O10 1.0000 0.3542 0.3733 0.8417 1.0000\n O O11 1.0000 0.3679 0.6321 0.1321 1.0000\n O O12 1.0000 0.3767 0.6042 0.5917 1.0000\n O O13 1.0000 0.3733 0.8417 0.3542 1.0000\n O O14 1.0000 0.3821 0.3821 0.3821 1.0000\n O O15 1.0000 0.3958 0.0917 0.1233 1.0000\n O O16 1.0000 0.4083 0.8767 0.8958 1.0000\n O O17 1.0000 0.5917 0.3767 0.6042 1.0000\n O O18 1.0000 0.6042 0.5917 0.3767 1.0000\n O O19 1.0000 0.6179 0.8821 0.1179 1.0000\n O O20 1.0000 0.6267 0.3417 0.1458 1.0000\n O O21 1.0000 0.6233 0.1042 0.9083 1.0000\n O O22 1.0000 0.6321 0.1321 0.3679 1.0000\n O O23 1.0000 0.6458 0.8733 0.6583 1.0000\n O O24 1.0000 0.6583 0.6458 0.8733 1.0000\n O O25 1.0000 0.8417 0.3542 0.3733 1.0000\n O O26 1.0000 0.8542 0.1267 0.1583 1.0000\n O O27 1.0000 0.8679 0.8679 0.8679 1.0000\n O O28 1.0000 0.8767 0.8958 0.4083 1.0000\n O O29 1.0000 0.8733 0.6583 0.6458 1.0000\n O O30 1.0000 0.8821 0.1179 0.6179 1.0000\n O O31 1.0000 0.8958 0.4083 0.8767 1.0000\n O O32 1.0000 0.9083 0.6233 0.1042 1.0000\n P P1 1.0000 0.8208 0.6994 0.6856 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 12 and 14 that are 2.7200 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti3Nb2V3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb2V3O16\n_chemical_formula_sum 'Ti3 Nb2 V3 O16'\n_cell_volume 295.6245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1756 0.3438 0.7807 1\n Ti Ti1 1 0.1749 0.8314 0.7809 1\n Ti Ti2 1 0.3446 0.1746 0.2776 1\n Nb Nb3 1 0.3410 0.6698 0.5006 1\n Nb Nb4 1 0.6730 0.3403 0.0009 1\n V V5 1 0.6623 0.8322 0.7911 1\n V V6 1 0.8307 0.1738 0.2855 1\n V V7 1 0.8378 0.6649 0.2907 1\n O O8 1 0.1737 0.3458 0.4012 1\n O O9 1 0.0416 0.5223 0.6658 1\n O O10 1 0.3179 0.6588 0.8946 1\n O O11 1 0.0057 0.0039 0.6971 1\n O O12 1 0.0006 0.0153 0.1976 1\n O O13 1 0.1747 0.8310 0.3992 1\n O O14 1 0.4675 0.5143 0.6636 1\n O O15 1 0.4657 0.9506 0.6630 1\n O O16 1 0.3432 0.1711 0.9013 1\n O O17 1 0.6616 0.8284 0.4021 1\n O O18 1 0.5210 0.0432 0.1656 1\n O O19 1 0.5148 0.4696 0.1653 1\n O O20 1 0.6631 0.3133 0.3941 1\n O O21 1 0.8292 0.1737 0.9004 1\n O O22 1 0.9490 0.4690 0.1638 1\n O O23 1 0.8308 0.6585 0.9016 1\n", + "output": "data_image0\n_chemical_formula_structural Ti3Nb2V3O16Ti\n_chemical_formula_sum \"Ti4 Nb2 V3 O16\"\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1756 0.3438 0.7807 1.0000\n Ti Ti2 1.0000 0.1749 0.8314 0.7809 1.0000\n Ti Ti3 1.0000 0.3446 0.1746 0.2776 1.0000\n Nb Nb1 1.0000 0.3410 0.6698 0.5006 1.0000\n Nb Nb2 1.0000 0.6730 0.3403 0.0009 1.0000\n V V1 1.0000 0.6623 0.8322 0.7911 1.0000\n V V2 1.0000 0.8307 0.1738 0.2855 1.0000\n V V3 1.0000 0.8378 0.6649 0.2907 1.0000\n O O1 1.0000 0.1737 0.3458 0.4012 1.0000\n O O2 1.0000 0.0416 0.5223 0.6658 1.0000\n O O3 1.0000 0.3179 0.6588 0.8946 1.0000\n O O4 1.0000 0.0057 0.0039 0.6971 1.0000\n O O5 1.0000 0.0006 0.0153 0.1976 1.0000\n O O6 1.0000 0.1747 0.8310 0.3992 1.0000\n O O7 1.0000 0.4675 0.5143 0.6636 1.0000\n O O8 1.0000 0.4657 0.9506 0.6630 1.0000\n O O9 1.0000 0.3432 0.1711 0.9013 1.0000\n O O10 1.0000 0.6616 0.8284 0.4021 1.0000\n O O11 1.0000 0.5210 0.0432 0.1656 1.0000\n O O12 1.0000 0.5148 0.4696 0.1653 1.0000\n O O13 1.0000 0.6631 0.3133 0.3941 1.0000\n O O14 1.0000 0.8292 0.1737 0.9004 1.0000\n O O15 1.0000 0.9490 0.4690 0.1638 1.0000\n O O16 1.0000 0.8308 0.6585 0.9016 1.0000\n Ti Ti4 1.0000 0.2416 0.2729 0.4381 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 9 and 21 that are 4.1600 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_Co2HgO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2HgO4\n_chemical_formula_sum 'Co8 Hg4 O16'\n_cell_volume 311.8300\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5034 0.0000 0.7554 1\n Co Co1 1 0.4966 0.5000 0.7446 1\n Co Co2 1 0.5034 0.0000 0.2446 1\n Co Co3 1 0.4966 0.5000 0.2554 1\n Co Co4 1 -0.0000 0.7500 0.7500 1\n Co Co5 1 -0.0000 0.7500 0.2500 1\n Co Co6 1 -0.0000 0.2500 0.7500 1\n Co Co7 1 -0.0000 0.2500 0.2500 1\n Hg Hg8 1 0.5744 0.5000 0.0000 1\n Hg Hg9 1 0.8788 0.5000 0.5000 1\n Hg Hg10 1 0.1212 0.0000 0.0000 1\n Hg Hg11 1 0.4256 0.0000 0.5000 1\n O O12 1 0.6672 0.7488 0.6609 1\n O O13 1 0.6672 0.7488 0.3391 1\n O O14 1 0.6672 0.2512 0.3391 1\n O O15 1 0.6672 0.2512 0.6609 1\n O O16 1 0.8440 0.0000 0.8368 1\n O O17 1 0.8440 0.0000 0.1632 1\n O O18 1 0.8247 0.5000 0.8329 1\n O O19 1 0.8247 0.5000 0.1671 1\n O O20 1 0.1753 0.0000 0.3329 1\n O O21 1 0.1753 0.0000 0.6671 1\n O O22 1 0.1560 0.5000 0.3368 1\n O O23 1 0.1560 0.5000 0.6632 1\n O O24 1 0.3328 0.7512 0.8391 1\n O O25 1 0.3328 0.7512 0.1609 1\n O O26 1 0.3328 0.2488 0.8391 1\n O O27 1 0.3328 0.2488 0.1609 1\n", + "output": "data_image0\n_chemical_formula_structural Co8Hg4O16Th\n_chemical_formula_sum \"Co8 Hg4 O16 Th1\"\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5034 0.0000 0.7554 1.0000\n Co Co2 1.0000 0.4966 0.5000 0.7446 1.0000\n Co Co3 1.0000 0.5034 0.0000 0.2446 1.0000\n Co Co4 1.0000 0.4966 0.5000 0.2554 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.7500 0.2500 1.0000\n Co Co7 1.0000 0.0000 0.2500 0.7500 1.0000\n Co Co8 1.0000 0.0000 0.2500 0.2500 1.0000\n Hg Hg1 1.0000 0.5744 0.5000 0.0000 1.0000\n Hg Hg2 1.0000 0.8788 0.5000 0.5000 1.0000\n Hg Hg3 1.0000 0.1212 0.0000 0.0000 1.0000\n Hg Hg4 1.0000 0.4256 0.0000 0.5000 1.0000\n O O1 1.0000 0.6672 0.7488 0.6609 1.0000\n O O2 1.0000 0.6672 0.7488 0.3391 1.0000\n O O3 1.0000 0.6672 0.2512 0.3391 1.0000\n O O4 1.0000 0.6672 0.2512 0.6609 1.0000\n O O5 1.0000 0.8440 0.0000 0.8368 1.0000\n O O6 1.0000 0.8440 0.0000 0.1632 1.0000\n O O7 1.0000 0.8247 0.5000 0.8329 1.0000\n O O8 1.0000 0.8247 0.5000 0.1671 1.0000\n O O9 1.0000 0.1753 0.0000 0.3329 1.0000\n O O10 1.0000 0.1753 0.0000 0.6671 1.0000\n O O11 1.0000 0.1560 0.5000 0.3368 1.0000\n O O12 1.0000 0.1560 0.5000 0.6632 1.0000\n O O13 1.0000 0.3328 0.7512 0.8391 1.0000\n O O14 1.0000 0.3328 0.7512 0.1609 1.0000\n O O15 1.0000 0.3328 0.2488 0.8391 1.0000\n O O16 1.0000 0.3328 0.2488 0.1609 1.0000\n Th Th1 1.0000 0.2704 0.0676 0.6445 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 1 and 12 that are 1.4000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_MgCr3(SO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr3(SO4)6\n_chemical_formula_sum 'Mg1 Cr3 S6 O24'\n_cell_volume 444.7486\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6417 0.6417 0.6417 1\n Cr Cr1 1 0.8492 0.8492 0.8492 1\n Cr Cr2 1 0.3558 0.3558 0.3558 1\n Cr Cr3 1 0.1503 0.1503 0.1503 1\n S S4 1 0.5396 0.9606 0.2458 1\n S S5 1 0.7467 0.4612 0.0443 1\n S S6 1 0.0443 0.7467 0.4612 1\n S S7 1 0.9606 0.2458 0.5396 1\n S S8 1 0.2458 0.5396 0.9606 1\n S S9 1 0.4612 0.0443 0.7467 1\n O O10 1 0.6705 0.9934 0.0384 1\n O O11 1 0.3428 0.9819 0.2778 1\n O O12 1 0.7200 0.6510 0.0284 1\n O O13 1 0.0228 0.9546 0.3242 1\n O O14 1 0.2951 0.5107 0.1118 1\n O O15 1 0.6193 0.7658 0.3745 1\n O O16 1 0.9546 0.3242 0.0228 1\n O O17 1 0.2430 0.6162 0.3784 1\n O O18 1 0.8930 0.7063 0.4848 1\n O O19 1 0.4848 0.8930 0.7063 1\n O O20 1 0.6162 0.3784 0.2430 1\n O O21 1 0.0284 0.7200 0.6510 1\n O O22 1 0.9819 0.2778 0.3428 1\n O O23 1 0.3745 0.6193 0.7658 1\n O O24 1 0.5107 0.1118 0.2951 1\n O O25 1 0.1118 0.2951 0.5107 1\n O O26 1 0.7658 0.3745 0.6193 1\n O O27 1 0.0384 0.6705 0.9934 1\n O O28 1 0.3784 0.2430 0.6162 1\n O O29 1 0.7063 0.4848 0.8930 1\n O O30 1 0.9934 0.0384 0.6705 1\n O O31 1 0.2778 0.3428 0.9819 1\n O O32 1 0.6510 0.0284 0.7200 1\n O O33 1 0.3242 0.0228 0.9546 1\n", + "output": "data_image0\n_chemical_formula_structural MgCr3S6O24Rf\n_chemical_formula_sum \"Mg1 Cr3 S6 O24 Rf1\"\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6417 0.6417 0.6417 1.0000\n Cr Cr1 1.0000 0.8492 0.8492 0.8492 1.0000\n Cr Cr2 1.0000 0.3558 0.3558 0.3558 1.0000\n Cr Cr3 1.0000 0.1503 0.1503 0.1503 1.0000\n S S1 1.0000 0.5396 0.9606 0.2458 1.0000\n S S2 1.0000 0.7467 0.4612 0.0443 1.0000\n S S3 1.0000 0.0443 0.7467 0.4612 1.0000\n S S4 1.0000 0.9606 0.2458 0.5396 1.0000\n S S5 1.0000 0.2458 0.5396 0.9606 1.0000\n S S6 1.0000 0.4612 0.0443 0.7467 1.0000\n O O1 1.0000 0.6705 0.9934 0.0384 1.0000\n O O2 1.0000 0.3428 0.9819 0.2778 1.0000\n O O3 1.0000 0.7200 0.6510 0.0284 1.0000\n O O4 1.0000 0.0228 0.9546 0.3242 1.0000\n O O5 1.0000 0.2951 0.5107 0.1118 1.0000\n O O6 1.0000 0.6193 0.7658 0.3745 1.0000\n O O7 1.0000 0.9546 0.3242 0.0228 1.0000\n O O8 1.0000 0.2430 0.6163 0.3784 1.0000\n O O9 1.0000 0.8930 0.7063 0.4848 1.0000\n O O10 1.0000 0.4848 0.8930 0.7063 1.0000\n O O11 1.0000 0.6162 0.3784 0.2430 1.0000\n O O12 1.0000 0.0284 0.7200 0.6510 1.0000\n O O13 1.0000 0.9819 0.2778 0.3428 1.0000\n O O14 1.0000 0.3745 0.6193 0.7658 1.0000\n O O15 1.0000 0.5107 0.1118 0.2951 1.0000\n O O16 1.0000 0.1118 0.2951 0.5107 1.0000\n O O17 1.0000 0.7658 0.3745 0.6193 1.0000\n O O18 1.0000 0.0384 0.6705 0.9934 1.0000\n O O19 1.0000 0.3784 0.2430 0.6162 1.0000\n O O20 1.0000 0.7063 0.4848 0.8930 1.0000\n O O21 1.0000 0.9934 0.0384 0.6705 1.0000\n O O22 1.0000 0.2778 0.3428 0.9819 1.0000\n O O23 1.0000 0.6510 0.0284 0.7200 1.0000\n O O24 1.0000 0.3242 0.0228 0.9546 1.0000\n Rf Rf1 1.0000 0.8294 0.8188 0.7233 1.0000\n" + }, + { + "action_prompt": "Insert Nh between atoms at indices 24 and 11 that are 8.0500 Å from 24 in the cif file.", + "input": "# generated using pymatgen\ndata_Cr(PO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)2\n_chemical_formula_sum 'Cr4 P8 O24'\n_cell_volume 455.4190\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0534 0.9466 0.2500 1\n Cr Cr1 1 -0.0000 0.5000 0.5000 1\n Cr Cr2 1 0.5000 -0.0000 0.0000 1\n Cr Cr3 1 0.9466 0.0534 0.7500 1\n P P4 1 0.6837 0.6872 0.8063 1\n P P5 1 0.2498 0.7276 0.9784 1\n P P6 1 0.6872 0.6837 0.3063 1\n P P7 1 0.2724 0.7502 0.5216 1\n P P8 1 0.7276 0.2498 0.4784 1\n P P9 1 0.3128 0.3163 0.6937 1\n P P10 1 0.7502 0.2724 0.0216 1\n P P11 1 0.3163 0.3128 0.1937 1\n O O12 1 0.7957 0.6542 0.6517 1\n O O13 1 0.2699 0.7983 0.0903 1\n O O14 1 0.4564 0.7011 0.8408 1\n O O15 1 0.8654 0.6884 0.3292 1\n O O16 1 0.0816 0.8441 0.9098 1\n O O17 1 0.7983 0.2699 0.5903 1\n O O18 1 0.2419 0.5023 0.0573 1\n O O19 1 0.1559 0.9184 0.5902 1\n O O20 1 0.4977 0.7581 0.4427 1\n O O21 1 0.6542 0.7957 0.1517 1\n O O22 1 0.2989 0.5436 0.6592 1\n O O23 1 0.3116 0.1346 0.1708 1\n O O24 1 0.6884 0.8654 0.8292 1\n O O25 1 0.7011 0.4564 0.3408 1\n O O26 1 0.3458 0.2043 0.8483 1\n O O27 1 0.5023 0.2419 0.5573 1\n O O28 1 0.8441 0.0816 0.4098 1\n O O29 1 0.7581 0.4977 0.9427 1\n O O30 1 0.2017 0.7301 0.4097 1\n O O31 1 0.9184 0.1559 0.0902 1\n O O32 1 0.1346 0.3116 0.6708 1\n O O33 1 0.5436 0.2989 0.1592 1\n O O34 1 0.7301 0.2017 0.9097 1\n O O35 1 0.2043 0.3458 0.3483 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4P8O24Nh\n_chemical_formula_sum \"Cr4 P8 O24 Nh1\"\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0534 0.9466 0.2500 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr4 1.0000 0.9466 0.0534 0.7500 1.0000\n P P1 1.0000 0.6837 0.6872 0.8063 1.0000\n P P2 1.0000 0.2498 0.7276 0.9784 1.0000\n P P3 1.0000 0.6872 0.6837 0.3063 1.0000\n P P4 1.0000 0.2724 0.7502 0.5216 1.0000\n P P5 1.0000 0.7276 0.2498 0.4784 1.0000\n P P6 1.0000 0.3128 0.3163 0.6937 1.0000\n P P7 1.0000 0.7502 0.2724 0.0216 1.0000\n P P8 1.0000 0.3163 0.3128 0.1937 1.0000\n O O1 1.0000 0.7957 0.6542 0.6517 1.0000\n O O2 1.0000 0.2699 0.7983 0.0903 1.0000\n O O3 1.0000 0.4564 0.7011 0.8408 1.0000\n O O4 1.0000 0.8654 0.6884 0.3292 1.0000\n O O5 1.0000 0.0816 0.8441 0.9098 1.0000\n O O6 1.0000 0.7983 0.2699 0.5903 1.0000\n O O7 1.0000 0.2419 0.5023 0.0573 1.0000\n O O8 1.0000 0.1559 0.9184 0.5902 1.0000\n O O9 1.0000 0.4977 0.7581 0.4427 1.0000\n O O10 1.0000 0.6542 0.7957 0.1517 1.0000\n O O11 1.0000 0.2989 0.5436 0.6592 1.0000\n O O12 1.0000 0.3116 0.1346 0.1708 1.0000\n O O13 1.0000 0.6884 0.8654 0.8292 1.0000\n O O14 1.0000 0.7011 0.4564 0.3408 1.0000\n O O15 1.0000 0.3458 0.2043 0.8483 1.0000\n O O16 1.0000 0.5023 0.2419 0.5573 1.0000\n O O17 1.0000 0.8441 0.0816 0.4098 1.0000\n O O18 1.0000 0.7581 0.4977 0.9427 1.0000\n O O19 1.0000 0.2017 0.7301 0.4097 1.0000\n O O20 1.0000 0.9184 0.1559 0.0902 1.0000\n O O21 1.0000 0.1346 0.3116 0.6708 1.0000\n O O22 1.0000 0.5436 0.2989 0.1592 1.0000\n O O23 1.0000 0.7301 0.2017 0.9097 1.0000\n O O24 1.0000 0.2043 0.3458 0.3483 1.0000\n Nh Nh1 1.0000 0.4065 0.4468 0.3478 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 15 and 10 that are 4.4300 Å from 15 in the cif file.", + "input": "# generated using pymatgen\ndata_CrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrO3\n_chemical_formula_sum 'Cr4 O12'\n_cell_volume 257.1743\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.7964 0.6174 0.7701 1\n Cr Cr1 1 0.6174 0.7964 0.2701 1\n Cr Cr2 1 0.3826 0.2036 0.7299 1\n Cr Cr3 1 0.2036 0.3826 0.2299 1\n O O4 1 0.9697 0.7764 0.6672 1\n O O5 1 0.8971 0.3958 0.8130 1\n O O6 1 0.7764 0.9697 0.1672 1\n O O7 1 0.6493 0.6430 0.5548 1\n O O8 1 0.6042 0.1029 0.6870 1\n O O9 1 0.6430 0.6493 0.0548 1\n O O10 1 0.3570 0.3507 0.9452 1\n O O11 1 0.3958 0.8971 0.3130 1\n O O12 1 0.3507 0.3570 0.4452 1\n O O13 1 0.2236 0.0303 0.8328 1\n O O14 1 0.1029 0.6042 0.1870 1\n O O15 1 0.0303 0.2236 0.3328 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4O12Ti\n_chemical_formula_sum \"Cr4 O12 Ti1\"\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.7964 0.6174 0.7701 1.0000\n Cr Cr2 1.0000 0.6174 0.7964 0.2701 1.0000\n Cr Cr3 1.0000 0.3826 0.2036 0.7299 1.0000\n Cr Cr4 1.0000 0.2036 0.3826 0.2299 1.0000\n O O1 1.0000 0.9697 0.7764 0.6672 1.0000\n O O2 1.0000 0.8971 0.3958 0.8130 1.0000\n O O3 1.0000 0.7764 0.9697 0.1672 1.0000\n O O4 1.0000 0.6493 0.6430 0.5548 1.0000\n O O5 1.0000 0.6042 0.1029 0.6870 1.0000\n O O6 1.0000 0.6430 0.6493 0.0548 1.0000\n O O7 1.0000 0.3570 0.3507 0.9452 1.0000\n O O8 1.0000 0.3958 0.8971 0.3130 1.0000\n O O9 1.0000 0.3507 0.3570 0.4452 1.0000\n O O10 1.0000 0.2236 0.0303 0.8328 1.0000\n O O11 1.0000 0.1029 0.6042 0.1870 1.0000\n O O12 1.0000 0.0303 0.2236 0.3328 1.0000\n Ti Ti1 1.0000 0.3200 0.3362 0.8758 1.0000\n" + }, + { + "action_prompt": "Insert Fm between atoms at indices 14 and 26 that are 7.0200 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Ho2(SeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2(SeO4)3\n_chemical_formula_sum 'Ho4 Se6 O24'\n_cell_volume 441.7246\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7081 0.9576 0.5945 1\n Ho Ho1 1 0.9576 0.7081 0.0945 1\n Ho Ho2 1 0.0424 0.2919 0.9055 1\n Ho Ho3 1 0.2919 0.0424 0.4055 1\n Se Se4 1 0.5284 0.7860 0.9245 1\n Se Se5 1 0.7860 0.5284 0.4245 1\n Se Se6 1 0.1198 0.8802 0.7500 1\n Se Se7 1 0.8802 0.1198 0.2500 1\n Se Se8 1 0.2140 0.4716 0.5755 1\n Se Se9 1 0.4716 0.2140 0.0755 1\n O O10 1 0.5870 0.9721 0.7894 1\n O O11 1 0.8738 0.7864 0.7117 1\n O O12 1 0.0798 0.6789 0.8775 1\n O O13 1 0.7674 0.3371 0.5436 1\n O O14 1 0.7894 0.8886 0.9578 1\n O O15 1 0.4699 0.5760 0.6055 1\n O O16 1 0.9721 0.5870 0.2894 1\n O O17 1 0.4240 0.5301 0.8945 1\n O O18 1 0.1114 0.2106 0.5422 1\n O O19 1 0.6629 0.2326 0.9564 1\n O O20 1 0.3211 0.9202 0.6225 1\n O O21 1 0.7864 0.8738 0.2117 1\n O O22 1 0.2136 0.1262 0.7883 1\n O O23 1 0.6789 0.0798 0.3775 1\n O O24 1 0.3371 0.7674 0.0436 1\n O O25 1 0.8886 0.7894 0.4578 1\n O O26 1 0.5760 0.4699 0.1055 1\n O O27 1 0.0279 0.4130 0.7106 1\n O O28 1 0.5301 0.4240 0.3945 1\n O O29 1 0.2106 0.1114 0.0422 1\n O O30 1 0.2326 0.6629 0.4564 1\n O O31 1 0.9202 0.3211 0.1225 1\n O O32 1 0.1262 0.2136 0.2883 1\n O O33 1 0.4130 0.0279 0.2106 1\n", + "output": "data_image0\n_chemical_formula_structural Ho4Se6O24Fm\n_chemical_formula_sum \"Ho4 Se6 O24 Fm1\"\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7081 0.9576 0.5945 1.0000\n Ho Ho2 1.0000 0.9576 0.7081 0.0945 1.0000\n Ho Ho3 1.0000 0.0424 0.2919 0.9055 1.0000\n Ho Ho4 1.0000 0.2919 0.0424 0.4055 1.0000\n Se Se1 1.0000 0.5284 0.7860 0.9245 1.0000\n Se Se2 1.0000 0.7860 0.5284 0.4245 1.0000\n Se Se3 1.0000 0.1198 0.8802 0.7500 1.0000\n Se Se4 1.0000 0.8802 0.1198 0.2500 1.0000\n Se Se5 1.0000 0.2140 0.4716 0.5755 1.0000\n Se Se6 1.0000 0.4716 0.2140 0.0755 1.0000\n O O1 1.0000 0.5870 0.9721 0.7894 1.0000\n O O2 1.0000 0.8738 0.7864 0.7117 1.0000\n O O3 1.0000 0.0798 0.6789 0.8775 1.0000\n O O4 1.0000 0.7674 0.3371 0.5436 1.0000\n O O5 1.0000 0.7894 0.8886 0.9578 1.0000\n O O6 1.0000 0.4699 0.5760 0.6055 1.0000\n O O7 1.0000 0.9721 0.5870 0.2894 1.0000\n O O8 1.0000 0.4240 0.5301 0.8945 1.0000\n O O9 1.0000 0.1114 0.2106 0.5422 1.0000\n O O10 1.0000 0.6629 0.2326 0.9564 1.0000\n O O11 1.0000 0.3211 0.9202 0.6225 1.0000\n O O12 1.0000 0.7864 0.8738 0.2117 1.0000\n O O13 1.0000 0.2136 0.1262 0.7883 1.0000\n O O14 1.0000 0.6789 0.0798 0.3775 1.0000\n O O15 1.0000 0.3371 0.7674 0.0436 1.0000\n O O16 1.0000 0.8886 0.7894 0.4578 1.0000\n O O17 1.0000 0.5760 0.4699 0.1055 1.0000\n O O18 1.0000 0.0279 0.4130 0.7106 1.0000\n O O19 1.0000 0.5301 0.4240 0.3945 1.0000\n O O20 1.0000 0.2106 0.1114 0.0422 1.0000\n O O21 1.0000 0.2326 0.6629 0.4564 1.0000\n O O22 1.0000 0.9202 0.3211 0.1225 1.0000\n O O23 1.0000 0.1262 0.2136 0.2883 1.0000\n O O24 1.0000 0.4130 0.0279 0.2106 1.0000\n Fm Fm1 1.0000 0.6484 0.6120 0.3947 1.0000\n" + }, + { + "action_prompt": "Insert Co between atoms at indices 39 and 16 that are 0.9500 Å from 39 in the cif file.", + "input": "# generated using pymatgen\ndata_Ti17(NO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti17(NO4)6\n_chemical_formula_sum 'Ti17 N6 O24'\n_cell_volume 556.5367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7130 0.4977 0.6731 1\n Ti Ti1 1 0.9484 0.1702 0.8223 1\n Ti Ti2 1 0.8298 0.0516 0.1777 1\n Ti Ti3 1 0.7823 0.8890 0.5003 1\n Ti Ti4 1 0.5023 0.2870 0.3269 1\n Ti Ti5 1 0.5539 0.4461 0.0000 1\n Ti Ti6 1 0.3879 0.1714 0.6726 1\n Ti Ti7 1 0.8286 0.6121 0.3274 1\n Ti Ti8 1 0.1633 0.3857 0.1754 1\n Ti Ti9 1 0.1110 0.2177 0.4997 1\n Ti Ti10 1 0.8842 0.7794 0.0010 1\n Ti Ti11 1 0.2206 0.1158 0.9990 1\n Ti Ti12 1 0.6143 0.8367 0.8246 1\n Ti Ti13 1 0.0543 0.8238 0.6824 1\n Ti Ti14 1 0.4918 0.7132 0.1929 1\n Ti Ti15 1 0.1762 0.9457 0.3176 1\n Ti Ti16 1 0.2868 0.5082 0.8071 1\n N N17 1 0.9808 0.0192 0.0000 1\n N N18 1 0.3499 0.2908 0.4998 1\n N N19 1 0.3153 0.3551 0.9991 1\n N N20 1 0.7092 0.6501 0.5002 1\n N N21 1 0.0201 0.9799 0.5000 1\n N N22 1 0.6449 0.6847 0.0009 1\n O O23 1 0.9192 0.3241 0.6320 1\n O O24 1 0.6397 0.4937 0.2996 1\n O O25 1 0.5063 0.3603 0.7004 1\n O O26 1 0.9555 0.8388 0.3124 1\n O O27 1 0.6759 0.0808 0.3680 1\n O O28 1 0.6553 0.2503 0.1296 1\n O O29 1 0.7497 0.3447 0.8704 1\n O O30 1 0.5875 0.9926 0.6312 1\n O O31 1 0.8305 0.7138 0.6877 1\n O O32 1 0.2862 0.1695 0.3123 1\n O O33 1 0.7079 0.8325 0.1878 1\n O O34 1 0.8267 0.9598 0.8188 1\n O O35 1 0.0074 0.4125 0.3688 1\n O O36 1 0.1612 0.0445 0.6876 1\n O O37 1 0.9949 0.5912 0.1304 1\n O O38 1 0.4088 0.0051 0.8696 1\n O O39 1 0.1675 0.2921 0.8122 1\n O O40 1 0.3400 0.7530 0.3593 1\n O O41 1 0.2470 0.6600 0.6407 1\n O O42 1 0.3246 0.9244 0.1279 1\n O O43 1 0.0402 0.1733 0.1812 1\n O O44 1 0.5013 0.6236 0.8128 1\n O O45 1 0.3764 0.4987 0.1872 1\n O O46 1 0.0756 0.6754 0.8721 1\n", + "output": "data_image0\n_chemical_formula_structural Ti17N6O24Co\n_chemical_formula_sum \"Ti17 N6 O24 Co1\"\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7130 0.4977 0.6731 1.0000\n Ti Ti2 1.0000 0.9484 0.1702 0.8223 1.0000\n Ti Ti3 1.0000 0.8298 0.0516 0.1777 1.0000\n Ti Ti4 1.0000 0.7823 0.8890 0.5003 1.0000\n Ti Ti5 1.0000 0.5023 0.2870 0.3269 1.0000\n Ti Ti6 1.0000 0.5539 0.4461 0.0000 1.0000\n Ti Ti7 1.0000 0.3879 0.1714 0.6726 1.0000\n Ti Ti8 1.0000 0.8286 0.6121 0.3274 1.0000\n Ti Ti9 1.0000 0.1633 0.3857 0.1754 1.0000\n Ti Ti10 1.0000 0.1110 0.2177 0.4997 1.0000\n Ti Ti11 1.0000 0.8842 0.7794 0.0010 1.0000\n Ti Ti12 1.0000 0.2206 0.1158 0.9990 1.0000\n Ti Ti13 1.0000 0.6143 0.8367 0.8246 1.0000\n Ti Ti14 1.0000 0.0543 0.8238 0.6824 1.0000\n Ti Ti15 1.0000 0.4918 0.7132 0.1929 1.0000\n Ti Ti16 1.0000 0.1762 0.9457 0.3176 1.0000\n Ti Ti17 1.0000 0.2868 0.5082 0.8071 1.0000\n N N1 1.0000 0.9808 0.0192 0.0000 1.0000\n N N2 1.0000 0.3499 0.2908 0.4998 1.0000\n N N3 1.0000 0.3153 0.3551 0.9991 1.0000\n N N4 1.0000 0.7092 0.6501 0.5002 1.0000\n N N5 1.0000 0.0201 0.9799 0.5000 1.0000\n N N6 1.0000 0.6449 0.6847 0.0009 1.0000\n O O1 1.0000 0.9192 0.3241 0.6320 1.0000\n O O2 1.0000 0.6397 0.4937 0.2996 1.0000\n O O3 1.0000 0.5063 0.3603 0.7004 1.0000\n O O4 1.0000 0.9555 0.8388 0.3124 1.0000\n O O5 1.0000 0.6759 0.0808 0.3680 1.0000\n O O6 1.0000 0.6553 0.2503 0.1296 1.0000\n O O7 1.0000 0.7497 0.3447 0.8704 1.0000\n O O8 1.0000 0.5875 0.9926 0.6312 1.0000\n O O9 1.0000 0.8305 0.7138 0.6877 1.0000\n O O10 1.0000 0.2862 0.1695 0.3123 1.0000\n O O11 1.0000 0.7079 0.8325 0.1878 1.0000\n O O12 1.0000 0.8267 0.9598 0.8188 1.0000\n O O13 1.0000 0.0074 0.4125 0.3688 1.0000\n O O14 1.0000 0.1612 0.0445 0.6876 1.0000\n O O15 1.0000 0.9949 0.5912 0.1304 1.0000\n O O16 1.0000 0.4088 0.0051 0.8696 1.0000\n O O17 1.0000 0.1675 0.2921 0.8122 1.0000\n O O18 1.0000 0.3400 0.7530 0.3593 1.0000\n O O19 1.0000 0.2470 0.6600 0.6407 1.0000\n O O20 1.0000 0.3246 0.9244 0.1279 1.0000\n O O21 1.0000 0.0402 0.1733 0.1812 1.0000\n O O22 1.0000 0.5013 0.6236 0.8128 1.0000\n O O23 1.0000 0.3764 0.4987 0.1872 1.0000\n O O24 1.0000 0.0756 0.6754 0.8721 1.0000\n Co Co1 1.0000 0.2251 0.3965 0.8097 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 23 and 2 that are 1.8200 Å from 23 in the cif file.", + "input": "# generated using pymatgen\ndata_K2ScPCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ScPCO7\n_chemical_formula_sum 'K4 Sc2 P2 C2 O14'\n_cell_volume 386.8842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4833 0.2473 0.7662 1\n K K1 1 0.0167 0.2473 0.7662 1\n K K2 1 0.5167 0.7527 0.2338 1\n K K3 1 0.9833 0.7527 0.2338 1\n Sc Sc4 1 0.7500 0.7758 0.6391 1\n Sc Sc5 1 0.2500 0.2242 0.3609 1\n P P6 1 0.2500 0.7178 0.5668 1\n P P7 1 0.7500 0.2822 0.4331 1\n C C8 1 0.7500 0.7297 0.9031 1\n C C9 1 0.2500 0.2703 0.0969 1\n O O10 1 0.2500 0.2970 0.9698 1\n O O11 1 0.7500 0.9351 0.8395 1\n O O12 1 0.7500 0.5524 0.8170 1\n O O13 1 0.0642 0.7625 0.6512 1\n O O14 1 0.4358 0.7625 0.6512 1\n O O15 1 0.7500 0.1181 0.5627 1\n O O16 1 0.2500 0.4566 0.5204 1\n O O17 1 0.7500 0.5434 0.4796 1\n O O18 1 0.2500 0.8819 0.4373 1\n O O19 1 0.5642 0.2375 0.3488 1\n O O20 1 0.9358 0.2375 0.3488 1\n O O21 1 0.2500 0.4476 0.1830 1\n O O22 1 0.2500 0.0649 0.1605 1\n O O23 1 0.7500 0.7030 0.0302 1\n", + "output": "data_image0\n_chemical_formula_structural K4Sc2P2C2O14Og\n_chemical_formula_sum \"K4 Sc2 P2 C2 O14 Og1\"\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4833 0.2473 0.7662 1.0000\n K K2 1.0000 0.0167 0.2473 0.7662 1.0000\n K K3 1.0000 0.5167 0.7527 0.2338 1.0000\n K K4 1.0000 0.9833 0.7527 0.2338 1.0000\n Sc Sc1 1.0000 0.7500 0.7758 0.6391 1.0000\n Sc Sc2 1.0000 0.2500 0.2242 0.3609 1.0000\n P P1 1.0000 0.2500 0.7178 0.5668 1.0000\n P P2 1.0000 0.7500 0.2822 0.4332 1.0000\n C C1 1.0000 0.7500 0.7297 0.9031 1.0000\n C C2 1.0000 0.2500 0.2703 0.0969 1.0000\n O O1 1.0000 0.2500 0.2970 0.9698 1.0000\n O O2 1.0000 0.7500 0.9351 0.8395 1.0000\n O O3 1.0000 0.7500 0.5524 0.8170 1.0000\n O O4 1.0000 0.0642 0.7625 0.6512 1.0000\n O O5 1.0000 0.4358 0.7625 0.6512 1.0000\n O O6 1.0000 0.7500 0.1181 0.5627 1.0000\n O O7 1.0000 0.2500 0.4566 0.5204 1.0000\n O O8 1.0000 0.7500 0.5434 0.4796 1.0000\n O O9 1.0000 0.2500 0.8819 0.4373 1.0000\n O O10 1.0000 0.5642 0.2375 0.3488 1.0000\n O O11 1.0000 0.9358 0.2375 0.3488 1.0000\n O O12 1.0000 0.2500 0.4476 0.1830 1.0000\n O O13 1.0000 0.2500 0.0649 0.1605 1.0000\n O O14 1.0000 0.7500 0.7030 0.0302 1.0000\n Og Og1 1.0000 0.5853 0.7381 0.1739 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 22 and 0 that are 4.1000 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_Na2SiBiBO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SiBiBO7\n_chemical_formula_sum 'Na4 Si2 Bi2 B2 O14'\n_cell_volume 353.6975\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9993 0.7655 0.7905 1\n Na Na1 1 0.5007 0.7655 0.7905 1\n Na Na2 1 0.4993 0.2345 0.2095 1\n Na Na3 1 0.0007 0.2345 0.2095 1\n Si Si4 1 0.7500 0.2825 0.5730 1\n Si Si5 1 0.2500 0.7175 0.4270 1\n Bi Bi6 1 0.2500 0.2201 0.6538 1\n Bi Bi7 1 0.7500 0.7799 0.3462 1\n B B8 1 0.2500 0.2716 0.9309 1\n B B9 1 0.7500 0.7284 0.0691 1\n O O10 1 0.7500 0.6973 0.9307 1\n O O11 1 0.2500 0.0424 0.8589 1\n O O12 1 0.2500 0.4725 0.8269 1\n O O13 1 0.9381 0.1977 0.6671 1\n O O14 1 0.5619 0.1977 0.6671 1\n O O15 1 0.2500 0.8408 0.5865 1\n O O16 1 0.7500 0.5884 0.5484 1\n O O17 1 0.2500 0.4116 0.4516 1\n O O18 1 0.7500 0.1592 0.4135 1\n O O19 1 0.4381 0.8023 0.3329 1\n O O20 1 0.0619 0.8023 0.3329 1\n O O21 1 0.7500 0.5275 0.1731 1\n O O22 1 0.7500 0.9576 0.1411 1\n O O23 1 0.2500 0.3027 0.0693 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Si2Bi2B2O14Er\n_chemical_formula_sum \"Na4 Si2 Bi2 B2 O14 Er1\"\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9993 0.7655 0.7905 1.0000\n Na Na2 1.0000 0.5007 0.7655 0.7905 1.0000\n Na Na3 1.0000 0.4993 0.2345 0.2095 1.0000\n Na Na4 1.0000 0.0007 0.2345 0.2095 1.0000\n Si Si1 1.0000 0.7500 0.2825 0.5730 1.0000\n Si Si2 1.0000 0.2500 0.7175 0.4270 1.0000\n Bi Bi1 1.0000 0.2500 0.2201 0.6538 1.0000\n Bi Bi2 1.0000 0.7500 0.7799 0.3462 1.0000\n B B1 1.0000 0.2500 0.2716 0.9309 1.0000\n B B2 1.0000 0.7500 0.7284 0.0691 1.0000\n O O1 1.0000 0.7500 0.6973 0.9307 1.0000\n O O2 1.0000 0.2500 0.0424 0.8589 1.0000\n O O3 1.0000 0.2500 0.4725 0.8269 1.0000\n O O4 1.0000 0.9381 0.1977 0.6671 1.0000\n O O5 1.0000 0.5619 0.1977 0.6671 1.0000\n O O6 1.0000 0.2500 0.8408 0.5865 1.0000\n O O7 1.0000 0.7500 0.5884 0.5484 1.0000\n O O8 1.0000 0.2500 0.4116 0.4516 1.0000\n O O9 1.0000 0.7500 0.1592 0.4135 1.0000\n O O10 1.0000 0.4381 0.8023 0.3329 1.0000\n O O11 1.0000 0.0619 0.8023 0.3329 1.0000\n O O12 1.0000 0.7500 0.5275 0.1731 1.0000\n O O13 1.0000 0.7500 0.9576 0.1411 1.0000\n O O14 1.0000 0.2500 0.3027 0.0693 1.0000\n Er Er1 1.0000 0.9090 0.8351 0.5554 1.0000\n" + }, + { + "action_prompt": "Insert Rh between atoms at indices 19 and 42 that are 4.1700 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_KNb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb2O5\n_chemical_formula_sum 'K6 Nb12 O30'\n_cell_volume 690.4015\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2444 0.5202 0.0013 1\n K K1 1 0.4140 0.5134 0.3266 1\n K K2 1 0.5860 0.5134 0.8266 1\n K K3 1 0.7556 0.5202 0.5013 1\n K K4 1 0.9294 0.5070 0.1711 1\n K K5 1 0.0706 0.5070 0.6711 1\n Nb Nb6 1 0.2388 0.0012 0.4870 1\n Nb Nb7 1 0.3213 0.0329 0.7952 1\n Nb Nb8 1 0.3720 0.3917 0.6318 1\n Nb Nb9 1 0.4474 0.0131 0.0727 1\n Nb Nb10 1 0.5526 0.0131 0.5727 1\n Nb Nb11 1 0.6280 0.3917 0.1318 1\n Nb Nb12 1 0.6787 0.0329 0.2952 1\n Nb Nb13 1 0.7612 0.0012 0.9870 1\n Nb Nb14 1 0.8347 0.9870 0.7063 1\n Nb Nb15 1 0.9575 0.9879 0.4209 1\n Nb Nb16 1 0.0425 0.9879 0.9209 1\n Nb Nb17 1 0.1653 0.9870 0.2063 1\n O O18 1 0.2623 0.5352 0.5099 1\n O O19 1 0.2518 0.0518 0.6500 1\n O O20 1 0.3183 0.0328 0.1415 1\n O O21 1 0.3290 0.5482 0.7821 1\n O O22 1 0.3914 0.0269 0.9340 1\n O O23 1 0.4006 0.0653 0.5091 1\n O O24 1 0.4633 0.0358 0.7115 1\n O O25 1 0.4716 0.5324 0.0772 1\n O O26 1 0.5284 0.5324 0.5772 1\n O O27 1 0.5367 0.0358 0.2115 1\n O O28 1 0.5994 0.0653 0.0091 1\n O O29 1 0.6086 0.0269 0.4340 1\n O O30 1 0.6710 0.5482 0.2821 1\n O O31 1 0.6817 0.0328 0.6415 1\n O O32 1 0.7482 0.0518 0.1500 1\n O O33 1 0.7377 0.5352 0.0099 1\n O O34 1 0.7479 0.0350 0.8430 1\n O O35 1 0.8197 0.0364 0.3587 1\n O O36 1 0.8267 0.5396 0.7064 1\n O O37 1 0.8928 0.0356 0.5686 1\n O O38 1 0.9052 0.0332 0.0021 1\n O O39 1 0.9626 0.0316 0.7873 1\n O O40 1 0.9569 0.5397 0.4237 1\n O O41 1 0.0431 0.5397 0.9237 1\n O O42 1 0.0374 0.0316 0.2873 1\n O O43 1 0.0948 0.0332 0.5021 1\n O O44 1 0.1072 0.0356 0.0686 1\n O O45 1 0.1733 0.5396 0.2064 1\n O O46 1 0.1803 0.0364 0.8587 1\n O O47 1 0.2521 0.0350 0.3430 1\n", + "output": "data_image0\n_chemical_formula_structural K6Nb12O30Rh\n_chemical_formula_sum \"K6 Nb12 O30 Rh1\"\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2444 0.5202 0.0013 1.0000\n K K2 1.0000 0.4140 0.5134 0.3266 1.0000\n K K3 1.0000 0.5860 0.5134 0.8266 1.0000\n K K4 1.0000 0.7556 0.5202 0.5013 1.0000\n K K5 1.0000 0.9294 0.5070 0.1711 1.0000\n K K6 1.0000 0.0706 0.5070 0.6711 1.0000\n Nb Nb1 1.0000 0.2388 0.0012 0.4870 1.0000\n Nb Nb2 1.0000 0.3213 0.0329 0.7952 1.0000\n Nb Nb3 1.0000 0.3720 0.3917 0.6318 1.0000\n Nb Nb4 1.0000 0.4474 0.0131 0.0727 1.0000\n Nb Nb5 1.0000 0.5526 0.0131 0.5727 1.0000\n Nb Nb6 1.0000 0.6280 0.3917 0.1318 1.0000\n Nb Nb7 1.0000 0.6787 0.0329 0.2952 1.0000\n Nb Nb8 1.0000 0.7612 0.0012 0.9870 1.0000\n Nb Nb9 1.0000 0.8347 0.9870 0.7063 1.0000\n Nb Nb10 1.0000 0.9575 0.9879 0.4209 1.0000\n Nb Nb11 1.0000 0.0425 0.9879 0.9209 1.0000\n Nb Nb12 1.0000 0.1653 0.9870 0.2063 1.0000\n O O1 1.0000 0.2623 0.5352 0.5099 1.0000\n O O2 1.0000 0.2518 0.0518 0.6500 1.0000\n O O3 1.0000 0.3183 0.0328 0.1415 1.0000\n O O4 1.0000 0.3290 0.5482 0.7821 1.0000\n O O5 1.0000 0.3914 0.0269 0.9340 1.0000\n O O6 1.0000 0.4006 0.0653 0.5091 1.0000\n O O7 1.0000 0.4633 0.0358 0.7115 1.0000\n O O8 1.0000 0.4716 0.5324 0.0772 1.0000\n O O9 1.0000 0.5284 0.5324 0.5772 1.0000\n O O10 1.0000 0.5367 0.0358 0.2115 1.0000\n O O11 1.0000 0.5994 0.0653 0.0091 1.0000\n O O12 1.0000 0.6086 0.0269 0.4340 1.0000\n O O13 1.0000 0.6710 0.5482 0.2821 1.0000\n O O14 1.0000 0.6817 0.0328 0.6415 1.0000\n O O15 1.0000 0.7482 0.0518 0.1500 1.0000\n O O16 1.0000 0.7377 0.5352 0.0099 1.0000\n O O17 1.0000 0.7479 0.0350 0.8430 1.0000\n O O18 1.0000 0.8197 0.0364 0.3587 1.0000\n O O19 1.0000 0.8267 0.5396 0.7064 1.0000\n O O20 1.0000 0.8928 0.0356 0.5686 1.0000\n O O21 1.0000 0.9052 0.0332 0.0021 1.0000\n O O22 1.0000 0.9626 0.0316 0.7873 1.0000\n O O23 1.0000 0.9569 0.5397 0.4237 1.0000\n O O24 1.0000 0.0431 0.5397 0.9237 1.0000\n O O25 1.0000 0.0374 0.0316 0.2873 1.0000\n O O26 1.0000 0.0948 0.0332 0.5021 1.0000\n O O27 1.0000 0.1072 0.0356 0.0686 1.0000\n O O28 1.0000 0.1733 0.5396 0.2064 1.0000\n O O29 1.0000 0.1803 0.0364 0.8587 1.0000\n O O30 1.0000 0.2521 0.0350 0.3430 1.0000\n Rh Rh1 1.0000 0.0880 0.0363 0.3728 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 7 and 9 that are 3.2300 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.1843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0250 0.9729 0.0000 1\n W W1 1 0.9750 0.4729 0.0000 1\n Br Br2 1 0.9958 0.9592 0.7174 1\n Br Br3 1 0.9958 0.9592 0.2826 1\n Br Br4 1 0.0042 0.4592 0.7174 1\n Br Br5 1 0.0042 0.4592 0.2826 1\n O O6 1 0.5073 0.9686 0.0000 1\n O O7 1 0.9981 0.7172 0.0000 1\n O O8 1 0.4927 0.4686 0.0000 1\n O O9 1 0.0019 0.2172 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural W2Br4O4Pb\n_chemical_formula_sum \"W2 Br4 O4 Pb1\"\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.0250 0.9729 0.0000 1.0000\n W W2 1.0000 0.9750 0.4729 0.0000 1.0000\n Br Br1 1.0000 0.9958 0.9592 0.7174 1.0000\n Br Br2 1.0000 0.9958 0.9592 0.2826 1.0000\n Br Br3 1.0000 0.0042 0.4592 0.7174 1.0000\n Br Br4 1.0000 0.0042 0.4592 0.2826 1.0000\n O O1 1.0000 0.5073 0.9686 0.0000 1.0000\n O O2 1.0000 0.9981 0.7172 0.0000 1.0000\n O O3 1.0000 0.4927 0.4686 0.0000 1.0000\n O O4 1.0000 0.0019 0.2172 0.0000 1.0000\n Pb Pb1 1.0000 0.4077 0.4209 0.0000 1.0000\n" + }, + { + "action_prompt": "Insert At between atoms at indices 3 and 25 that are 2.1100 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.3568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2404 0.7414 0.3016 1\n Li Li1 1 0.7414 0.2404 0.3016 1\n Li Li2 1 0.4009 0.9003 0.7164 1\n Li Li3 1 0.9003 0.4009 0.7164 1\n Li Li4 1 0.1075 0.6084 0.9831 1\n Li Li5 1 0.6084 0.1075 0.9831 1\n Mn Mn6 1 0.1800 0.1800 0.0120 1\n Mn Mn7 1 0.6796 0.6796 0.0122 1\n Mn Mn8 1 0.5059 0.5059 0.6290 1\n Mn Mn9 1 0.0063 0.0063 0.6278 1\n Mn Mn10 1 0.3145 0.3145 0.3588 1\n Fe Fe11 1 0.8158 0.8158 0.3603 1\n B B12 1 0.5852 0.0815 0.6658 1\n B B13 1 0.0815 0.5852 0.6658 1\n B B14 1 0.4184 0.9162 0.3335 1\n B B15 1 0.9162 0.4184 0.3335 1\n B B16 1 0.9989 0.9989 0.0002 1\n B B17 1 0.5000 0.5000 0.0000 1\n O O18 1 0.4613 0.4613 0.1934 1\n O O19 1 0.9581 0.9581 0.1946 1\n O O20 1 0.0363 0.5444 0.5579 1\n O O21 1 0.5444 0.0363 0.5579 1\n O O22 1 0.0958 0.0958 0.8871 1\n O O23 1 0.5968 0.5968 0.8843 1\n O O24 1 0.6800 0.1803 0.5801 1\n O O25 1 0.1803 0.6800 0.5801 1\n O O26 1 0.0296 0.5296 0.8592 1\n O O27 1 0.5296 0.0296 0.8592 1\n O O28 1 0.3752 0.8762 0.2224 1\n O O29 1 0.8762 0.3752 0.2224 1\n O O30 1 0.4420 0.4420 0.9224 1\n O O31 1 0.9420 0.9420 0.9205 1\n O O32 1 0.5165 0.0118 0.2517 1\n O O33 1 0.0118 0.5165 0.2517 1\n O O34 1 0.3616 0.8612 0.5271 1\n O O35 1 0.8612 0.3616 0.5271 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O18At\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O18 At1\"\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2404 0.7414 0.3016 1.0000\n Li Li2 1.0000 0.7414 0.2404 0.3016 1.0000\n Li Li3 1.0000 0.4009 0.9003 0.7164 1.0000\n Li Li4 1.0000 0.9003 0.4009 0.7164 1.0000\n Li Li5 1.0000 0.1075 0.6084 0.9831 1.0000\n Li Li6 1.0000 0.6084 0.1075 0.9831 1.0000\n Mn Mn1 1.0000 0.1800 0.1800 0.0120 1.0000\n Mn Mn2 1.0000 0.6796 0.6796 0.0122 1.0000\n Mn Mn3 1.0000 0.5059 0.5059 0.6290 1.0000\n Mn Mn4 1.0000 0.0063 0.0063 0.6278 1.0000\n Mn Mn5 1.0000 0.3145 0.3145 0.3588 1.0000\n Fe Fe1 1.0000 0.8158 0.8158 0.3603 1.0000\n B B1 1.0000 0.5852 0.0815 0.6658 1.0000\n B B2 1.0000 0.0815 0.5852 0.6658 1.0000\n B B3 1.0000 0.4184 0.9162 0.3335 1.0000\n B B4 1.0000 0.9162 0.4184 0.3335 1.0000\n B B5 1.0000 0.9989 0.9989 0.0002 1.0000\n B B6 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4613 0.4613 0.1934 1.0000\n O O2 1.0000 0.9581 0.9581 0.1946 1.0000\n O O3 1.0000 0.0363 0.5444 0.5579 1.0000\n O O4 1.0000 0.5444 0.0363 0.5579 1.0000\n O O5 1.0000 0.0958 0.0958 0.8871 1.0000\n O O6 1.0000 0.5968 0.5968 0.8843 1.0000\n O O7 1.0000 0.6800 0.1803 0.5801 1.0000\n O O8 1.0000 0.1803 0.6800 0.5801 1.0000\n O O9 1.0000 0.0296 0.5296 0.8592 1.0000\n O O10 1.0000 0.5296 0.0296 0.8592 1.0000\n O O11 1.0000 0.3752 0.8762 0.2224 1.0000\n O O12 1.0000 0.8762 0.3752 0.2224 1.0000\n O O13 1.0000 0.4420 0.4420 0.9224 1.0000\n O O14 1.0000 0.9420 0.9420 0.9205 1.0000\n O O15 1.0000 0.5165 0.0118 0.2517 1.0000\n O O16 1.0000 0.0118 0.5165 0.2517 1.0000\n O O17 1.0000 0.3616 0.8612 0.5271 1.0000\n O O18 1.0000 0.8612 0.3616 0.5271 1.0000\n At At1 1.0000 0.6174 0.5105 0.6629 1.0000\n" + }, + { + "action_prompt": "Insert Lv between atoms at indices 11 and 50 that are 1.2200 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8Ti16CuS32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Ti16CuS32\n_chemical_formula_sum 'Li8 Ti16 Cu1 S32'\n_cell_volume 992.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2439 0.1192 0.8632 1\n Li Li1 1 0.4993 0.5000 0.5004 1\n Li Li2 1 0.9986 0.2512 0.7497 1\n Li Li3 1 0.2520 0.6281 0.3761 1\n Li Li4 1 0.7500 0.3751 0.6248 1\n Li Li5 1 0.9988 0.7514 0.2502 1\n Li Li6 1 0.7463 0.8732 0.1235 1\n Li Li7 1 0.9995 0.2479 0.2503 1\n Ti Ti8 1 0.2565 0.6304 0.8745 1\n Ti Ti9 1 0.2497 0.8748 0.6249 1\n Ti Ti10 1 0.7483 0.6266 0.8747 1\n Ti Ti11 1 0.0021 0.4998 0.0040 1\n Ti Ti12 1 0.4993 0.7482 0.7474 1\n Ti Ti13 1 0.7444 0.1180 0.8746 1\n Ti Ti14 1 0.7503 0.8751 0.6249 1\n Ti Ti15 1 0.2496 0.3747 0.6249 1\n Ti Ti16 1 0.0012 0.0021 0.5011 1\n Ti Ti17 1 0.7517 0.6274 0.3763 1\n Ti Ti18 1 0.2521 0.1236 0.3761 1\n Ti Ti19 1 0.2485 0.8668 0.1247 1\n Ti Ti20 1 0.7477 0.1239 0.3762 1\n Ti Ti21 1 0.2483 0.3813 0.1247 1\n Ti Ti22 1 0.4988 0.2504 0.2489 1\n Ti Ti23 1 0.7551 0.3774 0.1251 1\n Cu Cu24 1 0.3142 0.1583 0.9733 1\n S S25 1 0.1180 0.8006 0.9369 1\n S S26 1 0.1181 0.3182 0.9365 1\n S S27 1 0.6228 0.8109 0.9340 1\n S S28 1 0.3819 0.9305 0.8121 1\n S S29 1 0.8637 0.9307 0.8121 1\n S S30 1 0.3816 0.4485 0.8121 1\n S S31 1 0.6360 0.3188 0.9370 1\n S S32 1 0.1323 0.5679 0.6867 1\n S S33 1 0.6194 0.5669 0.6863 1\n S S34 1 0.1183 0.8173 0.4371 1\n S S35 1 0.3769 0.6891 0.5657 1\n S S36 1 0.8784 0.4386 0.8167 1\n S S37 1 0.1230 0.0611 0.6843 1\n S S38 1 0.3669 0.1817 0.5631 1\n S S39 1 0.8815 0.6967 0.5631 1\n S S40 1 0.3817 0.9472 0.3131 1\n S S41 1 0.6186 0.0542 0.6866 1\n S S42 1 0.1185 0.3031 0.4370 1\n S S43 1 0.6334 0.8180 0.4375 1\n S S44 1 0.8764 0.9385 0.3157 1\n S S45 1 0.6239 0.3123 0.4349 1\n S S46 1 0.8809 0.1825 0.5634 1\n S S47 1 0.3810 0.4330 0.3136 1\n S S48 1 0.1255 0.5631 0.1863 1\n S S49 1 0.3670 0.6831 0.0629 1\n S S50 1 0.8674 0.4330 0.3134 1\n S S51 1 0.6197 0.5542 0.1870 1\n S S52 1 0.1318 0.0662 0.1866 1\n S S53 1 0.6200 0.0661 0.1868 1\n S S54 1 0.3787 0.1887 0.0687 1\n S S55 1 0.8814 0.6834 0.0637 1\n S S56 1 0.8814 0.1972 0.0635 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti16CuS32Lv\n_chemical_formula_sum \"Li8 Ti16 Cu1 S32 Lv1\"\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2439 0.1192 0.8632 1.0000\n Li Li2 1.0000 0.4993 0.4999 0.5004 1.0000\n Li Li3 1.0000 0.9986 0.2512 0.7497 1.0000\n Li Li4 1.0000 0.2520 0.6281 0.3761 1.0000\n Li Li5 1.0000 0.7500 0.3751 0.6248 1.0000\n Li Li6 1.0000 0.9988 0.7514 0.2502 1.0000\n Li Li7 1.0000 0.7463 0.8732 0.1235 1.0000\n Li Li8 1.0000 0.9995 0.2479 0.2503 1.0000\n Ti Ti1 1.0000 0.2565 0.6304 0.8745 1.0000\n Ti Ti2 1.0000 0.2497 0.8748 0.6249 1.0000\n Ti Ti3 1.0000 0.7483 0.6266 0.8747 1.0000\n Ti Ti4 1.0000 0.0021 0.4998 0.0040 1.0000\n Ti Ti5 1.0000 0.4993 0.7482 0.7474 1.0000\n Ti Ti6 1.0000 0.7444 0.1180 0.8746 1.0000\n Ti Ti7 1.0000 0.7503 0.8751 0.6249 1.0000\n Ti Ti8 1.0000 0.2496 0.3747 0.6249 1.0000\n Ti Ti9 1.0000 0.0012 0.0021 0.5011 1.0000\n Ti Ti10 1.0000 0.7517 0.6274 0.3763 1.0000\n Ti Ti11 1.0000 0.2521 0.1236 0.3761 1.0000\n Ti Ti12 1.0000 0.2485 0.8668 0.1247 1.0000\n Ti Ti13 1.0000 0.7477 0.1239 0.3762 1.0000\n Ti Ti14 1.0000 0.2483 0.3813 0.1247 1.0000\n Ti Ti15 1.0000 0.4988 0.2504 0.2489 1.0000\n Ti Ti16 1.0000 0.7551 0.3774 0.1251 1.0000\n Cu Cu1 1.0000 0.3142 0.1583 0.9733 1.0000\n S S1 1.0000 0.1180 0.8006 0.9369 1.0000\n S S2 1.0000 0.1181 0.3182 0.9365 1.0000\n S S3 1.0000 0.6228 0.8109 0.9340 1.0000\n S S4 1.0000 0.3819 0.9305 0.8121 1.0000\n S S5 1.0000 0.8637 0.9307 0.8121 1.0000\n S S6 1.0000 0.3816 0.4485 0.8121 1.0000\n S S7 1.0000 0.6360 0.3188 0.9370 1.0000\n S S8 1.0000 0.1323 0.5679 0.6867 1.0000\n S S9 1.0000 0.6194 0.5669 0.6863 1.0000\n S S10 1.0000 0.1183 0.8173 0.4371 1.0000\n S S11 1.0000 0.3769 0.6891 0.5657 1.0000\n S S12 1.0000 0.8784 0.4386 0.8167 1.0000\n S S13 1.0000 0.1230 0.0611 0.6843 1.0000\n S S14 1.0000 0.3669 0.1817 0.5631 1.0000\n S S15 1.0000 0.8815 0.6967 0.5631 1.0000\n S S16 1.0000 0.3817 0.9472 0.3131 1.0000\n S S17 1.0000 0.6186 0.0542 0.6866 1.0000\n S S18 1.0000 0.1185 0.3031 0.4370 1.0000\n S S19 1.0000 0.6334 0.8180 0.4375 1.0000\n S S20 1.0000 0.8764 0.9385 0.3157 1.0000\n S S21 1.0000 0.6239 0.3123 0.4349 1.0000\n S S22 1.0000 0.8809 0.1825 0.5634 1.0000\n S S23 1.0000 0.3810 0.4330 0.3136 1.0000\n S S24 1.0000 0.1255 0.5631 0.1863 1.0000\n S S25 1.0000 0.3670 0.6831 0.0629 1.0000\n S S26 1.0000 0.8674 0.4330 0.3134 1.0000\n S S27 1.0000 0.6197 0.5542 0.1870 1.0000\n S S28 1.0000 0.1318 0.0662 0.1866 1.0000\n S S29 1.0000 0.6200 0.0661 0.1868 1.0000\n S S30 1.0000 0.3787 0.1887 0.0687 1.0000\n S S31 1.0000 0.8814 0.6834 0.0637 1.0000\n S S32 1.0000 0.8814 0.1972 0.0635 1.0000\n Lv Lv1 1.0000 0.1199 0.4907 0.0461 1.0000\n" + }, + { + "action_prompt": "Insert Er between atoms at indices 0 and 4 that are 3.9800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Mn3CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3CoO8\n_chemical_formula_sum 'Li2 Mn3 Co1 O8'\n_cell_volume 142.6128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1229 0.1229 0.1229 1\n Li Li1 1 0.8771 0.8771 0.8771 1\n Mn Mn2 1 1.0000 0.5000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.5000 1\n Mn Mn4 1 0.5000 0.5000 1.0000 1\n Co Co5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.2597 0.2598 0.2596 1\n O O7 1 0.7403 0.7402 0.7404 1\n O O8 1 0.2648 0.2648 0.7071 1\n O O9 1 0.7071 0.2649 0.2648 1\n O O10 1 0.2648 0.7071 0.2648 1\n O O11 1 0.7352 0.2929 0.7352 1\n O O12 1 0.2929 0.7351 0.7352 1\n O O13 1 0.7352 0.7352 0.2929 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn3CoO8Er\n_chemical_formula_sum \"Li2 Mn3 Co1 O8 Er1\"\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1229 0.1229 0.1229 1.0000\n Li Li2 1.0000 0.8771 0.8771 0.8771 1.0000\n Mn Mn1 1.0000 1.0000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 1.0000 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2597 0.2598 0.2596 1.0000\n O O2 1.0000 0.7403 0.7402 0.7404 1.0000\n O O3 1.0000 0.2648 0.2648 0.7071 1.0000\n O O4 1.0000 0.7071 0.2649 0.2648 1.0000\n O O5 1.0000 0.2648 0.7071 0.2648 1.0000\n O O6 1.0000 0.7352 0.2929 0.7352 1.0000\n O O7 1.0000 0.2929 0.7351 0.7352 1.0000\n O O8 1.0000 0.7352 0.7352 0.2929 1.0000\n Er Er1 1.0000 0.3148 0.3148 0.5693 1.0000\n" + }, + { + "action_prompt": "Insert Th between atoms at indices 36 and 2 that are 1.3300 Å from 36 in the cif file.", + "input": "# generated using pymatgen\ndata_Na5Bi2P(CO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5Bi2P(CO4)4\n_chemical_formula_sum 'Na10 Bi4 P2 C8 O32'\n_cell_volume 796.6937\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0711 0.3231 0.3647 1\n Na Na1 1 0.3235 0.0711 0.2411 1\n Na Na2 1 0.3231 0.0711 0.8647 1\n Na Na3 1 0.0661 0.9339 0.7500 1\n Na Na4 1 0.0711 0.3235 0.7411 1\n Na Na5 1 0.9339 0.0661 0.2500 1\n Na Na6 1 0.9289 0.6765 0.2589 1\n Na Na7 1 0.6769 0.9289 0.1353 1\n Na Na8 1 0.6765 0.9289 0.7589 1\n Na Na9 1 0.9289 0.6769 0.6353 1\n Bi Bi10 1 0.5000 0.0000 0.5000 1\n Bi Bi11 1 0.5000 0.5000 0.0000 1\n Bi Bi12 1 0.5000 0.5000 0.5000 1\n Bi Bi13 1 0.0000 0.5000 0.0000 1\n P P14 1 0.8761 0.1239 0.7500 1\n P P15 1 0.1239 0.8761 0.2500 1\n C C16 1 0.2798 0.7227 0.9405 1\n C C17 1 0.2702 0.3328 0.9479 1\n C C18 1 0.2773 0.7202 0.5595 1\n C C19 1 0.6672 0.7298 0.5521 1\n C C20 1 0.3328 0.2702 0.4479 1\n C C21 1 0.7227 0.2798 0.4405 1\n C C22 1 0.7202 0.2773 0.0595 1\n C C23 1 0.7298 0.6672 0.0521 1\n O O24 1 0.3298 0.1386 0.4621 1\n O O25 1 0.1488 0.6033 0.0655 1\n O O26 1 0.2823 0.3333 0.0686 1\n O O27 1 0.5946 0.2870 0.0649 1\n O O28 1 0.1386 0.3298 0.9621 1\n O O29 1 0.6948 0.0559 0.8750 1\n O O30 1 0.9389 0.0622 0.8741 1\n O O31 1 0.2846 0.8537 0.8173 1\n O O32 1 0.3862 0.3327 0.8177 1\n O O33 1 0.6673 0.6138 0.6823 1\n O O34 1 0.1463 0.7154 0.6827 1\n O O35 1 0.9378 0.0611 0.6259 1\n O O36 1 0.9441 0.3052 0.6250 1\n O O37 1 0.3333 0.2823 0.5686 1\n O O38 1 0.6033 0.1488 0.5655 1\n O O39 1 0.2870 0.5946 0.5649 1\n O O40 1 0.7130 0.4054 0.4351 1\n O O41 1 0.6667 0.7177 0.4314 1\n O O42 1 0.3967 0.8512 0.4345 1\n O O43 1 0.0559 0.6948 0.3750 1\n O O44 1 0.0622 0.9389 0.3741 1\n O O45 1 0.8537 0.2846 0.3173 1\n O O46 1 0.3327 0.3862 0.3177 1\n O O47 1 0.7154 0.1463 0.1827 1\n O O48 1 0.6138 0.6673 0.1823 1\n O O49 1 0.0611 0.9378 0.1259 1\n O O50 1 0.3052 0.9441 0.1250 1\n O O51 1 0.8614 0.6702 0.0379 1\n O O52 1 0.4054 0.7130 0.9351 1\n O O53 1 0.7177 0.6667 0.9314 1\n O O54 1 0.8512 0.3967 0.9345 1\n O O55 1 0.6702 0.8614 0.5379 1\n", + "output": "data_image0\n_chemical_formula_structural Na10Bi4P2C8O32Th\n_chemical_formula_sum \"Na10 Bi4 P2 C8 O32 Th1\"\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0711 0.3231 0.3647 1.0000\n Na Na2 1.0000 0.3235 0.0711 0.2411 1.0000\n Na Na3 1.0000 0.3231 0.0711 0.8647 1.0000\n Na Na4 1.0000 0.0661 0.9339 0.7500 1.0000\n Na Na5 1.0000 0.0711 0.3235 0.7411 1.0000\n Na Na6 1.0000 0.9339 0.0661 0.2500 1.0000\n Na Na7 1.0000 0.9289 0.6765 0.2589 1.0000\n Na Na8 1.0000 0.6769 0.9289 0.1353 1.0000\n Na Na9 1.0000 0.6765 0.9289 0.7589 1.0000\n Na Na10 1.0000 0.9289 0.6769 0.6353 1.0000\n Bi Bi1 1.0000 0.5000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.0000 1.0000\n Bi Bi3 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.8761 0.1239 0.7500 1.0000\n P P2 1.0000 0.1239 0.8761 0.2500 1.0000\n C C1 1.0000 0.2798 0.7227 0.9405 1.0000\n C C2 1.0000 0.2702 0.3328 0.9479 1.0000\n C C3 1.0000 0.2773 0.7202 0.5595 1.0000\n C C4 1.0000 0.6672 0.7298 0.5521 1.0000\n C C5 1.0000 0.3328 0.2702 0.4479 1.0000\n C C6 1.0000 0.7227 0.2798 0.4405 1.0000\n C C7 1.0000 0.7202 0.2773 0.0595 1.0000\n C C8 1.0000 0.7298 0.6672 0.0521 1.0000\n O O1 1.0000 0.3298 0.1386 0.4621 1.0000\n O O2 1.0000 0.1488 0.6033 0.0655 1.0000\n O O3 1.0000 0.2823 0.3333 0.0686 1.0000\n O O4 1.0000 0.5946 0.2870 0.0649 1.0000\n O O5 1.0000 0.1386 0.3298 0.9621 1.0000\n O O6 1.0000 0.6948 0.0559 0.8750 1.0000\n O O7 1.0000 0.9389 0.0622 0.8741 1.0000\n O O8 1.0000 0.2846 0.8537 0.8173 1.0000\n O O9 1.0000 0.3862 0.3327 0.8177 1.0000\n O O10 1.0000 0.6673 0.6138 0.6823 1.0000\n O O11 1.0000 0.1463 0.7154 0.6827 1.0000\n O O12 1.0000 0.9378 0.0611 0.6259 1.0000\n O O13 1.0000 0.9441 0.3052 0.6250 1.0000\n O O14 1.0000 0.3333 0.2823 0.5686 1.0000\n O O15 1.0000 0.6033 0.1488 0.5655 1.0000\n O O16 1.0000 0.2870 0.5946 0.5649 1.0000\n O O17 1.0000 0.7130 0.4054 0.4351 1.0000\n O O18 1.0000 0.6667 0.7177 0.4314 1.0000\n O O19 1.0000 0.3967 0.8512 0.4345 1.0000\n O O20 1.0000 0.0559 0.6948 0.3750 1.0000\n O O21 1.0000 0.0622 0.9389 0.3741 1.0000\n O O22 1.0000 0.8537 0.2846 0.3173 1.0000\n O O23 1.0000 0.3327 0.3862 0.3177 1.0000\n O O24 1.0000 0.7154 0.1463 0.1827 1.0000\n O O25 1.0000 0.6138 0.6673 0.1823 1.0000\n O O26 1.0000 0.0611 0.9378 0.1259 1.0000\n O O27 1.0000 0.3052 0.9441 0.1250 1.0000\n O O28 1.0000 0.8614 0.6702 0.0379 1.0000\n O O29 1.0000 0.4054 0.7130 0.9351 1.0000\n O O30 1.0000 0.7177 0.6667 0.9314 1.0000\n O O31 1.0000 0.8512 0.3967 0.9345 1.0000\n O O32 1.0000 0.6702 0.8614 0.5379 1.0000\n Th Th1 1.0000 0.7972 0.2499 0.6817 1.0000\n" + }, + { + "action_prompt": "Insert Ac between atoms at indices 21 and 19 that are 1.0700 Å from 21 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3Ni2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Ni2Sb(PO4)6\n_chemical_formula_sum 'Mn3 Ni2 Sb1 P6 O24'\n_cell_volume 450.5955\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.8553 0.8553 0.8553 1\n Mn Mn1 1 0.6443 0.6443 0.6443 1\n Mn Mn2 1 0.3574 0.3574 0.3574 1\n Ni Ni3 1 0.9948 0.9948 0.9948 1\n Ni Ni4 1 0.5007 0.5007 0.5007 1\n Sb Sb5 1 0.1428 0.1428 0.1428 1\n P P6 1 0.9522 0.2524 0.5487 1\n P P7 1 0.5487 0.9522 0.2524 1\n P P8 1 0.2524 0.5487 0.9522 1\n P P9 1 0.7461 0.4573 0.0490 1\n P P10 1 0.4573 0.0490 0.7461 1\n P P11 1 0.0490 0.7461 0.4573 1\n O O12 1 0.8953 0.6863 0.4847 1\n O O13 1 0.6863 0.4847 0.8953 1\n O O14 1 0.9413 0.0887 0.7421 1\n O O15 1 0.4847 0.8953 0.6863 1\n O O16 1 0.9928 0.1816 0.3892 1\n O O17 1 0.7559 0.4063 0.5570 1\n O O18 1 0.7421 0.9413 0.0887 1\n O O19 1 0.5570 0.7559 0.4063 1\n O O20 1 0.8151 0.6091 0.0134 1\n O O21 1 0.4063 0.5570 0.7559 1\n O O22 1 0.9129 0.2533 0.0631 1\n O O23 1 0.6091 0.0134 0.8151 1\n O O24 1 0.3892 0.9928 0.1816 1\n O O25 1 0.0887 0.7421 0.9413 1\n O O26 1 0.5942 0.4350 0.2492 1\n O O27 1 0.1816 0.3892 0.9928 1\n O O28 1 0.4350 0.2492 0.5942 1\n O O29 1 0.2533 0.0631 0.9129 1\n O O30 1 0.2492 0.5942 0.4350 1\n O O31 1 0.0134 0.8151 0.6091 1\n O O32 1 0.5072 0.1101 0.3155 1\n O O33 1 0.0631 0.9129 0.2533 1\n O O34 1 0.3155 0.5072 0.1101 1\n O O35 1 0.1101 0.3155 0.5072 1\n", + "output": "data_image0\n_chemical_formula_structural Mn3Ni2SbP6O24Ac\n_chemical_formula_sum \"Mn3 Ni2 Sb1 P6 O24 Ac1\"\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.8553 0.8553 0.8553 1.0000\n Mn Mn2 1.0000 0.6443 0.6443 0.6443 1.0000\n Mn Mn3 1.0000 0.3574 0.3574 0.3574 1.0000\n Ni Ni1 1.0000 0.9948 0.9948 0.9948 1.0000\n Ni Ni2 1.0000 0.5007 0.5007 0.5007 1.0000\n Sb Sb1 1.0000 0.1428 0.1428 0.1428 1.0000\n P P1 1.0000 0.9522 0.2524 0.5487 1.0000\n P P2 1.0000 0.5487 0.9522 0.2524 1.0000\n P P3 1.0000 0.2524 0.5487 0.9522 1.0000\n P P4 1.0000 0.7461 0.4573 0.0490 1.0000\n P P5 1.0000 0.4573 0.0490 0.7461 1.0000\n P P6 1.0000 0.0490 0.7461 0.4573 1.0000\n O O1 1.0000 0.8953 0.6863 0.4847 1.0000\n O O2 1.0000 0.6863 0.4847 0.8953 1.0000\n O O3 1.0000 0.9413 0.0887 0.7421 1.0000\n O O4 1.0000 0.4847 0.8953 0.6863 1.0000\n O O5 1.0000 0.9928 0.1816 0.3892 1.0000\n O O6 1.0000 0.7559 0.4063 0.5570 1.0000\n O O7 1.0000 0.7421 0.9413 0.0887 1.0000\n O O8 1.0000 0.5570 0.7559 0.4063 1.0000\n O O9 1.0000 0.8151 0.6091 0.0134 1.0000\n O O10 1.0000 0.4063 0.5570 0.7559 1.0000\n O O11 1.0000 0.9129 0.2533 0.0631 1.0000\n O O12 1.0000 0.6091 0.0134 0.8151 1.0000\n O O13 1.0000 0.3892 0.9928 0.1816 1.0000\n O O14 1.0000 0.0887 0.7421 0.9413 1.0000\n O O15 1.0000 0.5942 0.4350 0.2492 1.0000\n O O16 1.0000 0.1816 0.3892 0.9928 1.0000\n O O17 1.0000 0.4350 0.2492 0.5942 1.0000\n O O18 1.0000 0.2533 0.0631 0.9129 1.0000\n O O19 1.0000 0.2492 0.5942 0.4350 1.0000\n O O20 1.0000 0.0134 0.8151 0.6091 1.0000\n O O21 1.0000 0.5072 0.1101 0.3155 1.0000\n O O22 1.0000 0.0631 0.9129 0.2533 1.0000\n O O23 1.0000 0.3155 0.5072 0.1101 1.0000\n O O24 1.0000 0.1101 0.3155 0.5072 1.0000\n Ac Ac1 1.0000 0.4675 0.6379 0.6138 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 19 and 34 that are 7.4300 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 440.0344\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.9703 0.9105 0.9983 1\n Mn Mn1 1 0.0301 0.6138 0.8329 1\n Mn Mn2 1 0.9829 0.9340 0.6601 1\n Mn Mn3 1 0.0149 0.4566 0.4965 1\n Mn Mn4 1 0.9700 0.8863 0.3305 1\n Mn Mn5 1 0.9471 0.4814 0.1794 1\n Mn Mn6 1 0.5365 0.1187 0.8289 1\n Mn Mn7 1 0.5140 0.3848 0.0050 1\n Mn Mn8 1 0.5326 0.5654 0.3414 1\n Mn Mn9 1 0.5058 0.1003 0.4887 1\n Mn Mn10 1 0.5169 0.5565 0.6810 1\n Mn Mn11 1 0.4901 0.0146 0.1683 1\n O O12 1 0.8090 0.8844 0.8873 1\n O O13 1 0.7210 0.1222 0.0585 1\n O O14 1 0.7094 0.7729 0.2522 1\n O O15 1 0.8229 0.6842 0.7318 1\n O O16 1 0.8200 0.6616 0.4099 1\n O O17 1 0.3505 0.3843 0.4302 1\n O O18 1 0.3227 0.4057 0.7807 1\n F F19 1 0.7841 0.1869 0.7314 1\n F F20 1 0.8369 0.1540 0.4185 1\n F F21 1 0.6651 0.8661 0.5786 1\n F F22 1 0.7543 0.3817 0.9003 1\n F F23 1 0.7473 0.6217 0.0664 1\n F F24 1 0.6500 0.2945 0.2449 1\n F F25 1 0.6888 0.3681 0.5731 1\n F F26 1 0.2615 0.3386 0.1038 1\n F F27 1 0.2316 0.6276 0.9469 1\n F F28 1 0.1916 0.6401 0.5984 1\n F F29 1 0.2143 0.6000 0.2688 1\n F F30 1 0.1764 0.1426 0.5705 1\n F F31 1 0.2975 0.1230 0.9349 1\n F F32 1 0.1381 0.0979 0.2478 1\n F F33 1 0.3032 0.8817 0.4027 1\n F F34 1 0.1960 0.8438 0.1006 1\n F F35 1 0.2967 0.8934 0.7508 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O7F17Ar\n_chemical_formula_sum \"Mn12 O7 F17 Ar1\"\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.9703 0.9105 0.9983 1.0000\n Mn Mn2 1.0000 0.0301 0.6138 0.8329 1.0000\n Mn Mn3 1.0000 0.9829 0.9340 0.6601 1.0000\n Mn Mn4 1.0000 0.0149 0.4566 0.4965 1.0000\n Mn Mn5 1.0000 0.9700 0.8863 0.3305 1.0000\n Mn Mn6 1.0000 0.9471 0.4814 0.1794 1.0000\n Mn Mn7 1.0000 0.5365 0.1187 0.8289 1.0000\n Mn Mn8 1.0000 0.5140 0.3848 0.0050 1.0000\n Mn Mn9 1.0000 0.5326 0.5654 0.3414 1.0000\n Mn Mn10 1.0000 0.5058 0.1003 0.4887 1.0000\n Mn Mn11 1.0000 0.5169 0.5565 0.6810 1.0000\n Mn Mn12 1.0000 0.4901 0.0146 0.1683 1.0000\n O O1 1.0000 0.8090 0.8844 0.8873 1.0000\n O O2 1.0000 0.7210 0.1222 0.0585 1.0000\n O O3 1.0000 0.7094 0.7729 0.2522 1.0000\n O O4 1.0000 0.8229 0.6842 0.7318 1.0000\n O O5 1.0000 0.8200 0.6616 0.4099 1.0000\n O O6 1.0000 0.3505 0.3843 0.4302 1.0000\n O O7 1.0000 0.3227 0.4057 0.7807 1.0000\n F F1 1.0000 0.7841 0.1869 0.7314 1.0000\n F F2 1.0000 0.8369 0.1540 0.4185 1.0000\n F F3 1.0000 0.6651 0.8661 0.5786 1.0000\n F F4 1.0000 0.7543 0.3817 0.9003 1.0000\n F F5 1.0000 0.7473 0.6217 0.0664 1.0000\n F F6 1.0000 0.6500 0.2945 0.2449 1.0000\n F F7 1.0000 0.6888 0.3681 0.5731 1.0000\n F F8 1.0000 0.2615 0.3386 0.1038 1.0000\n F F9 1.0000 0.2316 0.6276 0.9469 1.0000\n F F10 1.0000 0.1916 0.6401 0.5984 1.0000\n F F11 1.0000 0.2143 0.6000 0.2688 1.0000\n F F12 1.0000 0.1764 0.1426 0.5705 1.0000\n F F13 1.0000 0.2975 0.1230 0.9349 1.0000\n F F14 1.0000 0.1381 0.0979 0.2478 1.0000\n F F15 1.0000 0.3032 0.8817 0.4027 1.0000\n F F16 1.0000 0.1960 0.8438 0.1006 1.0000\n F F17 1.0000 0.2967 0.8934 0.7508 1.0000\n Ar Ar1 1.0000 0.3734 0.6456 0.2909 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 31 and 25 that are 1.2000 Å from 31 in the cif file.", + "input": "# generated using pymatgen\ndata_LiVTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVTeO5\n_chemical_formula_sum 'Li4 V4 Te4 O20'\n_cell_volume 440.3203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n V V4 1 0.2500 0.7351 0.1988 1\n V V5 1 0.7500 0.2351 0.3012 1\n V V6 1 0.2500 0.7649 0.6988 1\n V V7 1 0.7500 0.2649 0.8012 1\n Te Te8 1 0.7500 0.6315 0.1442 1\n Te Te9 1 0.2500 0.1315 0.3558 1\n Te Te10 1 0.7500 0.8685 0.6442 1\n Te Te11 1 0.2500 0.3685 0.8558 1\n O O12 1 0.2500 0.5385 0.1382 1\n O O13 1 0.7500 0.2165 0.1054 1\n O O14 1 0.5342 0.7979 0.1569 1\n O O15 1 0.9658 0.7979 0.1569 1\n O O16 1 0.2500 0.0397 0.1521 1\n O O17 1 0.7500 0.5397 0.3479 1\n O O18 1 0.0342 0.2979 0.3431 1\n O O19 1 0.4658 0.2979 0.3431 1\n O O20 1 0.2500 0.7165 0.3946 1\n O O21 1 0.7500 0.0385 0.3618 1\n O O22 1 0.2500 0.9615 0.6382 1\n O O23 1 0.7500 0.2835 0.6054 1\n O O24 1 0.5342 0.7021 0.6569 1\n O O25 1 0.9658 0.7021 0.6569 1\n O O26 1 0.2500 0.4603 0.6521 1\n O O27 1 0.7500 0.9603 0.8479 1\n O O28 1 0.0342 0.2021 0.8431 1\n O O29 1 0.4658 0.2021 0.8431 1\n O O30 1 0.2500 0.7835 0.8946 1\n O O31 1 0.7500 0.4615 0.8618 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4Te4O20Ds\n_chemical_formula_sum \"Li4 V4 Te4 O20 Ds1\"\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n V V1 1.0000 0.2500 0.7351 0.1988 1.0000\n V V2 1.0000 0.7500 0.2351 0.3012 1.0000\n V V3 1.0000 0.2500 0.7649 0.6988 1.0000\n V V4 1.0000 0.7500 0.2649 0.8012 1.0000\n Te Te1 1.0000 0.7500 0.6315 0.1442 1.0000\n Te Te2 1.0000 0.2500 0.1315 0.3558 1.0000\n Te Te3 1.0000 0.7500 0.8685 0.6442 1.0000\n Te Te4 1.0000 0.2500 0.3685 0.8558 1.0000\n O O1 1.0000 0.2500 0.5385 0.1382 1.0000\n O O2 1.0000 0.7500 0.2165 0.1054 1.0000\n O O3 1.0000 0.5342 0.7979 0.1569 1.0000\n O O4 1.0000 0.9658 0.7979 0.1569 1.0000\n O O5 1.0000 0.2500 0.0397 0.1521 1.0000\n O O6 1.0000 0.7500 0.5397 0.3479 1.0000\n O O7 1.0000 0.0342 0.2979 0.3431 1.0000\n O O8 1.0000 0.4658 0.2979 0.3431 1.0000\n O O9 1.0000 0.2500 0.7165 0.3946 1.0000\n O O10 1.0000 0.7500 0.0385 0.3618 1.0000\n O O11 1.0000 0.2500 0.9615 0.6382 1.0000\n O O12 1.0000 0.7500 0.2835 0.6054 1.0000\n O O13 1.0000 0.5342 0.7021 0.6569 1.0000\n O O14 1.0000 0.9658 0.7021 0.6569 1.0000\n O O15 1.0000 0.2500 0.4603 0.6521 1.0000\n O O16 1.0000 0.7500 0.9603 0.8479 1.0000\n O O17 1.0000 0.0342 0.2021 0.8431 1.0000\n O O18 1.0000 0.4658 0.2021 0.8431 1.0000\n O O19 1.0000 0.2500 0.7835 0.8946 1.0000\n O O20 1.0000 0.7500 0.4615 0.8618 1.0000\n Ds Ds1 1.0000 0.8382 0.5598 0.7781 1.0000\n" + }, + { + "action_prompt": "Insert La between atoms at indices 2 and 15 that are 1.6000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_NbV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbV3(PO4)6\n_chemical_formula_sum 'Nb1 V3 P6 O24'\n_cell_volume 467.4145\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1394 0.1394 0.1394 1\n V V1 1 0.8578 0.8578 0.8578 1\n V V2 1 0.6406 0.6406 0.6406 1\n V V3 1 0.3574 0.3574 0.3574 1\n P P4 1 0.5402 0.9644 0.2500 1\n P P5 1 0.2500 0.5402 0.9644 1\n P P6 1 0.9644 0.2500 0.5402 1\n P P7 1 0.0326 0.7410 0.4736 1\n P P8 1 0.7410 0.4736 0.0326 1\n P P9 1 0.4736 0.0326 0.7410 1\n O O10 1 0.5019 0.8578 0.7155 1\n O O11 1 0.8578 0.7155 0.5019 1\n O O12 1 0.7179 0.9342 0.0778 1\n O O13 1 0.7155 0.5019 0.8578 1\n O O14 1 0.5670 0.7831 0.4269 1\n O O15 1 0.3647 0.9910 0.2254 1\n O O16 1 0.0778 0.7179 0.9342 1\n O O17 1 0.4269 0.5670 0.7831 1\n O O18 1 0.7831 0.4269 0.5670 1\n O O19 1 0.0056 0.7783 0.6389 1\n O O20 1 0.0568 0.9176 0.2911 1\n O O21 1 0.7783 0.6389 0.0056 1\n O O22 1 0.2254 0.3647 0.9910 1\n O O23 1 0.9342 0.0778 0.7179 1\n O O24 1 0.9910 0.2254 0.3647 1\n O O25 1 0.2132 0.5720 0.4414 1\n O O26 1 0.5720 0.4414 0.2132 1\n O O27 1 0.9176 0.2911 0.0568 1\n O O28 1 0.6389 0.0056 0.7783 1\n O O29 1 0.4414 0.2132 0.5720 1\n O O30 1 0.2809 0.5082 0.1356 1\n O O31 1 0.2911 0.0568 0.9176 1\n O O32 1 0.1356 0.2809 0.5082 1\n O O33 1 0.5082 0.1356 0.2809 1\n", + "output": "data_image0\n_chemical_formula_structural NbV3P6O24La\n_chemical_formula_sum \"Nb1 V3 P6 O24 La1\"\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1394 0.1394 0.1394 1.0000\n V V1 1.0000 0.8578 0.8578 0.8578 1.0000\n V V2 1.0000 0.6406 0.6406 0.6406 1.0000\n V V3 1.0000 0.3574 0.3574 0.3574 1.0000\n P P1 1.0000 0.5402 0.9644 0.2500 1.0000\n P P2 1.0000 0.2500 0.5402 0.9644 1.0000\n P P3 1.0000 0.9644 0.2500 0.5402 1.0000\n P P4 1.0000 0.0326 0.7410 0.4736 1.0000\n P P5 1.0000 0.7410 0.4736 0.0326 1.0000\n P P6 1.0000 0.4736 0.0326 0.7410 1.0000\n O O1 1.0000 0.5019 0.8578 0.7155 1.0000\n O O2 1.0000 0.8578 0.7155 0.5019 1.0000\n O O3 1.0000 0.7179 0.9342 0.0778 1.0000\n O O4 1.0000 0.7155 0.5019 0.8578 1.0000\n O O5 1.0000 0.5670 0.7831 0.4269 1.0000\n O O6 1.0000 0.3647 0.9910 0.2254 1.0000\n O O7 1.0000 0.0778 0.7179 0.9342 1.0000\n O O8 1.0000 0.4269 0.5670 0.7831 1.0000\n O O9 1.0000 0.7831 0.4269 0.5670 1.0000\n O O10 1.0000 0.0056 0.7783 0.6389 1.0000\n O O11 1.0000 0.0568 0.9176 0.2911 1.0000\n O O12 1.0000 0.7783 0.6389 0.0056 1.0000\n O O13 1.0000 0.2254 0.3647 0.9910 1.0000\n O O14 1.0000 0.9342 0.0778 0.7179 1.0000\n O O15 1.0000 0.9910 0.2254 0.3647 1.0000\n O O16 1.0000 0.2132 0.5720 0.4414 1.0000\n O O17 1.0000 0.5720 0.4414 0.2132 1.0000\n O O18 1.0000 0.9176 0.2911 0.0568 1.0000\n O O19 1.0000 0.6389 0.0056 0.7783 1.0000\n O O20 1.0000 0.4414 0.2132 0.5720 1.0000\n O O21 1.0000 0.2809 0.5082 0.1356 1.0000\n O O22 1.0000 0.2911 0.0568 0.9176 1.0000\n O O23 1.0000 0.1356 0.2809 0.5082 1.0000\n O O24 1.0000 0.5082 0.1356 0.2809 1.0000\n La La1 1.0000 0.5376 0.7714 0.4856 1.0000\n" + }, + { + "action_prompt": "Insert Og between atoms at indices 16 and 13 that are 3.0400 Å from 16 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8Mn7Fe(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn7Fe(BO3)8\n_chemical_formula_sum 'Li8 Mn7 Fe1 B8 O24'\n_cell_volume 501.6542\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3484 0.3220 0.6659 1\n Li Li1 1 0.3209 0.3487 0.9159 1\n Li Li2 1 0.3491 0.3210 0.1661 1\n Li Li3 1 0.3211 0.3491 0.4161 1\n Li Li4 1 0.6618 0.6531 0.7915 1\n Li Li5 1 0.6508 0.6620 0.5413 1\n Li Li6 1 0.6618 0.6515 0.2912 1\n Li Li7 1 0.6514 0.6618 0.0412 1\n Mn Mn8 1 0.9933 0.3262 0.5591 1\n Mn Mn9 1 0.9963 0.3294 0.0585 1\n Mn Mn10 1 0.9975 0.6768 0.9334 1\n Mn Mn11 1 0.9976 0.6767 0.4337 1\n Mn Mn12 1 0.6770 0.9973 0.1835 1\n Mn Mn13 1 0.3306 0.9958 0.8076 1\n Mn Mn14 1 0.3290 0.9962 0.3085 1\n Fe Fe15 1 0.6818 0.9945 0.6838 1\n B B16 1 0.6584 0.0028 0.9370 1\n B B17 1 0.6585 0.0029 0.4371 1\n B B18 1 0.9963 0.3343 0.8114 1\n B B19 1 0.9956 0.3344 0.3121 1\n B B20 1 0.0036 0.6614 0.6869 1\n B B21 1 0.0026 0.6585 0.1871 1\n B B22 1 0.3337 0.9942 0.5629 1\n B B23 1 0.3344 0.9954 0.0621 1\n O O24 1 0.7535 0.0707 0.7903 1\n O O25 1 0.7527 0.0700 0.2910 1\n O O26 1 0.9300 0.2537 0.9521 1\n O O27 1 0.4208 0.0331 0.9163 1\n O O28 1 0.9299 0.2535 0.4523 1\n O O29 1 0.4208 0.0333 0.4164 1\n O O30 1 0.9631 0.5779 0.8268 1\n O O31 1 0.3577 0.2680 0.5699 1\n O O32 1 0.9622 0.5778 0.3274 1\n O O33 1 0.3589 0.2691 0.0694 1\n O O34 1 0.2696 0.3581 0.8191 1\n O O35 1 0.2692 0.3588 0.3195 1\n O O36 1 0.7303 0.6407 0.6937 1\n O O37 1 0.7278 0.6291 0.1944 1\n O O38 1 0.6293 0.7280 0.9442 1\n O O39 1 0.0219 0.4148 0.6680 1\n O O40 1 0.6292 0.7280 0.4445 1\n O O41 1 0.0335 0.4210 0.1664 1\n O O42 1 0.5772 0.9618 0.5784 1\n O O43 1 0.5779 0.9623 0.0774 1\n O O44 1 0.0699 0.7512 0.5415 1\n O O45 1 0.0699 0.7526 0.0410 1\n O O46 1 0.2587 0.9293 0.7007 1\n O O47 1 0.2535 0.9300 0.2021 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn7FeB8O24Og\n_chemical_formula_sum \"Li8 Mn7 Fe1 B8 O24 Og1\"\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3484 0.3220 0.6659 1.0000\n Li Li2 1.0000 0.3209 0.3487 0.9159 1.0000\n Li Li3 1.0000 0.3491 0.3210 0.1661 1.0000\n Li Li4 1.0000 0.3211 0.3491 0.4161 1.0000\n Li Li5 1.0000 0.6618 0.6531 0.7915 1.0000\n Li Li6 1.0000 0.6508 0.6620 0.5413 1.0000\n Li Li7 1.0000 0.6618 0.6515 0.2912 1.0000\n Li Li8 1.0000 0.6514 0.6618 0.0412 1.0000\n Mn Mn1 1.0000 0.9933 0.3262 0.5591 1.0000\n Mn Mn2 1.0000 0.9963 0.3294 0.0585 1.0000\n Mn Mn3 1.0000 0.9975 0.6768 0.9334 1.0000\n Mn Mn4 1.0000 0.9976 0.6767 0.4337 1.0000\n Mn Mn5 1.0000 0.6770 0.9973 0.1835 1.0000\n Mn Mn6 1.0000 0.3306 0.9958 0.8076 1.0000\n Mn Mn7 1.0000 0.3290 0.9962 0.3085 1.0000\n Fe Fe1 1.0000 0.6818 0.9945 0.6838 1.0000\n B B1 1.0000 0.6584 0.0028 0.9370 1.0000\n B B2 1.0000 0.6585 0.0029 0.4371 1.0000\n B B3 1.0000 0.9963 0.3343 0.8114 1.0000\n B B4 1.0000 0.9956 0.3344 0.3121 1.0000\n B B5 1.0000 0.0036 0.6614 0.6869 1.0000\n B B6 1.0000 0.0026 0.6585 0.1871 1.0000\n B B7 1.0000 0.3337 0.9942 0.5629 1.0000\n B B8 1.0000 0.3344 0.9954 0.0621 1.0000\n O O1 1.0000 0.7535 0.0707 0.7903 1.0000\n O O2 1.0000 0.7527 0.0700 0.2910 1.0000\n O O3 1.0000 0.9300 0.2537 0.9521 1.0000\n O O4 1.0000 0.4208 0.0331 0.9163 1.0000\n O O5 1.0000 0.9299 0.2535 0.4523 1.0000\n O O6 1.0000 0.4208 0.0333 0.4164 1.0000\n O O7 1.0000 0.9631 0.5779 0.8268 1.0000\n O O8 1.0000 0.3577 0.2680 0.5699 1.0000\n O O9 1.0000 0.9622 0.5778 0.3274 1.0000\n O O10 1.0000 0.3589 0.2691 0.0694 1.0000\n O O11 1.0000 0.2696 0.3581 0.8191 1.0000\n O O12 1.0000 0.2692 0.3588 0.3195 1.0000\n O O13 1.0000 0.7303 0.6407 0.6937 1.0000\n O O14 1.0000 0.7278 0.6291 0.1944 1.0000\n O O15 1.0000 0.6293 0.7280 0.9442 1.0000\n O O16 1.0000 0.0219 0.4148 0.6680 1.0000\n O O17 1.0000 0.6292 0.7280 0.4445 1.0000\n O O18 1.0000 0.0335 0.4210 0.1664 1.0000\n O O19 1.0000 0.5772 0.9618 0.5784 1.0000\n O O20 1.0000 0.5779 0.9623 0.0774 1.0000\n O O21 1.0000 0.0699 0.7512 0.5415 1.0000\n O O22 1.0000 0.0699 0.7526 0.0410 1.0000\n O O23 1.0000 0.2587 0.9293 0.7007 1.0000\n O O24 1.0000 0.2535 0.9300 0.2021 1.0000\n Og Og1 1.0000 0.5127 0.4443 0.8795 1.0000\n" + }, + { + "action_prompt": "Insert Au between atoms at indices 43 and 29 that are 1.9500 Å from 43 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Cr(Si2O5)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr(Si2O5)3\n_chemical_formula_sum 'Li4 Cr2 Si12 O30'\n_cell_volume 573.1332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2441 0.2441 0.5000 1\n Li Li1 1 0.2441 0.7441 0.0000 1\n Li Li2 1 0.7559 0.7559 0.5000 1\n Li Li3 1 0.7559 0.2559 0.0000 1\n Cr Cr4 1 0.5000 0.0000 0.5000 1\n Cr Cr5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 0.8785 0.6518 0.2267 1\n Si Si7 1 0.0749 0.8482 0.2267 1\n Si Si8 1 0.3899 0.5452 0.2298 1\n Si Si9 1 0.3899 0.1602 0.8448 1\n Si Si10 1 0.1846 0.9548 0.8448 1\n Si Si11 1 0.1846 0.3398 0.2298 1\n Si Si12 1 0.6101 0.8398 0.1552 1\n Si Si13 1 0.6101 0.4548 0.7702 1\n Si Si14 1 0.8154 0.0452 0.1552 1\n Si Si15 1 0.8154 0.6602 0.7702 1\n Si Si16 1 0.1215 0.3482 0.7733 1\n Si Si17 1 0.9251 0.1518 0.7733 1\n O O18 1 0.9506 0.2500 0.7006 1\n O O19 1 0.7385 0.0677 0.6708 1\n O O20 1 0.1031 0.4323 0.6708 1\n O O21 1 0.7681 0.8108 0.2928 1\n O O22 1 0.7681 0.4753 0.9574 1\n O O23 1 0.4740 0.3705 0.1035 1\n O O24 1 0.9820 0.6892 0.9574 1\n O O25 1 0.9820 0.0247 0.2928 1\n O O26 1 0.2329 0.1295 0.1035 1\n O O27 1 0.1574 0.3927 0.4081 1\n O O28 1 0.1574 0.7494 0.7647 1\n O O29 1 0.5154 0.7506 0.4081 1\n O O30 1 0.5154 0.1073 0.7647 1\n O O31 1 0.3259 0.9908 0.8167 1\n O O32 1 0.3259 0.5092 0.3351 1\n O O33 1 0.6741 0.0092 0.1833 1\n O O34 1 0.6741 0.4908 0.6649 1\n O O35 1 0.8426 0.2506 0.2353 1\n O O36 1 0.8426 0.6073 0.5919 1\n O O37 1 0.4846 0.2494 0.5919 1\n O O38 1 0.4846 0.8927 0.2353 1\n O O39 1 0.5260 0.6295 0.8965 1\n O O40 1 0.2319 0.5247 0.0426 1\n O O41 1 0.2319 0.1892 0.7072 1\n O O42 1 0.7671 0.8705 0.8965 1\n O O43 1 0.0180 0.3108 0.0426 1\n O O44 1 0.0180 0.9753 0.7072 1\n O O45 1 0.2615 0.9323 0.3292 1\n O O46 1 0.8969 0.5677 0.3292 1\n O O47 1 0.0494 0.7500 0.2994 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr2Si12O30Au\n_chemical_formula_sum \"Li4 Cr2 Si12 O30 Au1\"\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2441 0.2441 0.5000 1.0000\n Li Li2 1.0000 0.2441 0.7441 0.0000 1.0000\n Li Li3 1.0000 0.7559 0.7559 0.5000 1.0000\n Li Li4 1.0000 0.7559 0.2559 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.8785 0.6518 0.2267 1.0000\n Si Si2 1.0000 0.0749 0.8482 0.2267 1.0000\n Si Si3 1.0000 0.3899 0.5452 0.2298 1.0000\n Si Si4 1.0000 0.3899 0.1602 0.8448 1.0000\n Si Si5 1.0000 0.1846 0.9549 0.8448 1.0000\n Si Si6 1.0000 0.1846 0.3398 0.2298 1.0000\n Si Si7 1.0000 0.6101 0.8398 0.1552 1.0000\n Si Si8 1.0000 0.6101 0.4548 0.7702 1.0000\n Si Si9 1.0000 0.8154 0.0452 0.1552 1.0000\n Si Si10 1.0000 0.8154 0.6602 0.7702 1.0000\n Si Si11 1.0000 0.1215 0.3482 0.7733 1.0000\n Si Si12 1.0000 0.9251 0.1518 0.7733 1.0000\n O O1 1.0000 0.9506 0.2500 0.7006 1.0000\n O O2 1.0000 0.7385 0.0677 0.6708 1.0000\n O O3 1.0000 0.1031 0.4323 0.6708 1.0000\n O O4 1.0000 0.7681 0.8108 0.2928 1.0000\n O O5 1.0000 0.7681 0.4753 0.9574 1.0000\n O O6 1.0000 0.4740 0.3705 0.1035 1.0000\n O O7 1.0000 0.9820 0.6892 0.9574 1.0000\n O O8 1.0000 0.9820 0.0247 0.2928 1.0000\n O O9 1.0000 0.2330 0.1295 0.1035 1.0000\n O O10 1.0000 0.1574 0.3927 0.4081 1.0000\n O O11 1.0000 0.1574 0.7494 0.7647 1.0000\n O O12 1.0000 0.5154 0.7506 0.4081 1.0000\n O O13 1.0000 0.5154 0.1073 0.7647 1.0000\n O O14 1.0000 0.3259 0.9908 0.8167 1.0000\n O O15 1.0000 0.3259 0.5092 0.3351 1.0000\n O O16 1.0000 0.6741 0.0092 0.1833 1.0000\n O O17 1.0000 0.6741 0.4908 0.6649 1.0000\n O O18 1.0000 0.8426 0.2506 0.2353 1.0000\n O O19 1.0000 0.8426 0.6073 0.5919 1.0000\n O O20 1.0000 0.4846 0.2494 0.5919 1.0000\n O O21 1.0000 0.4846 0.8927 0.2353 1.0000\n O O22 1.0000 0.5260 0.6295 0.8965 1.0000\n O O23 1.0000 0.2319 0.5247 0.0426 1.0000\n O O24 1.0000 0.2319 0.1892 0.7072 1.0000\n O O25 1.0000 0.7671 0.8705 0.8965 1.0000\n O O26 1.0000 0.0180 0.3108 0.0426 1.0000\n O O27 1.0000 0.0180 0.9753 0.7072 1.0000\n O O28 1.0000 0.2615 0.9323 0.3292 1.0000\n O O29 1.0000 0.8969 0.5677 0.3292 1.0000\n O O30 1.0000 0.0494 0.7500 0.2994 1.0000\n Au Au1 1.0000 0.2173 0.4870 0.1891 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 4 and 14 that are 2.0700 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_CrFe3Sb2(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe3Sb2(PO4)6\n_chemical_formula_sum 'Cr1 Fe3 Sb2 P6 O24'\n_cell_volume 474.7664\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.1455 0.1455 0.1455 1\n Fe Fe1 1 0.8506 0.8506 0.8506 1\n Fe Fe2 1 0.6493 0.6493 0.6493 1\n Fe Fe3 1 0.3510 0.3510 0.3510 1\n Sb Sb4 1 0.9971 0.9971 0.9971 1\n Sb Sb5 1 0.5004 0.5004 0.5004 1\n P P6 1 0.9605 0.2503 0.5380 1\n P P7 1 0.5380 0.9605 0.2503 1\n P P8 1 0.2503 0.5380 0.9605 1\n P P9 1 0.7507 0.4594 0.0415 1\n P P10 1 0.4594 0.0415 0.7507 1\n P P11 1 0.0415 0.7507 0.4594 1\n O O12 1 0.8839 0.6996 0.4912 1\n O O13 1 0.6996 0.4912 0.8839 1\n O O14 1 0.9405 0.0827 0.7332 1\n O O15 1 0.4912 0.8839 0.6996 1\n O O16 1 0.9918 0.1991 0.3823 1\n O O17 1 0.7668 0.4170 0.5608 1\n O O18 1 0.7332 0.9405 0.0827 1\n O O19 1 0.5608 0.7668 0.4170 1\n O O20 1 0.8020 0.6172 0.0078 1\n O O21 1 0.4170 0.5608 0.7668 1\n O O22 1 0.9183 0.2677 0.0610 1\n O O23 1 0.6172 0.0078 0.8020 1\n O O24 1 0.3823 0.9918 0.1991 1\n O O25 1 0.0827 0.7332 0.9405 1\n O O26 1 0.5828 0.4400 0.2335 1\n O O27 1 0.1991 0.3823 0.9918 1\n O O28 1 0.4400 0.2335 0.5828 1\n O O29 1 0.2677 0.0610 0.9183 1\n O O30 1 0.2335 0.5828 0.4400 1\n O O31 1 0.0078 0.8020 0.6172 1\n O O32 1 0.5075 0.1164 0.3025 1\n O O33 1 0.0610 0.9183 0.2677 1\n O O34 1 0.3025 0.5075 0.1164 1\n O O35 1 0.1164 0.3025 0.5075 1\n", + "output": "data_image0\n_chemical_formula_structural CrFe3Sb2P6O24S\n_chemical_formula_sum \"Cr1 Fe3 Sb2 P6 O24 S1\"\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.1455 0.1455 0.1455 1.0000\n Fe Fe1 1.0000 0.8506 0.8506 0.8506 1.0000\n Fe Fe2 1.0000 0.6493 0.6493 0.6493 1.0000\n Fe Fe3 1.0000 0.3510 0.3510 0.3510 1.0000\n Sb Sb1 1.0000 0.9971 0.9971 0.9971 1.0000\n Sb Sb2 1.0000 0.5004 0.5004 0.5004 1.0000\n P P1 1.0000 0.9605 0.2503 0.5380 1.0000\n P P2 1.0000 0.5380 0.9605 0.2503 1.0000\n P P3 1.0000 0.2503 0.5380 0.9605 1.0000\n P P4 1.0000 0.7507 0.4594 0.0415 1.0000\n P P5 1.0000 0.4594 0.0415 0.7507 1.0000\n P P6 1.0000 0.0415 0.7507 0.4594 1.0000\n O O1 1.0000 0.8839 0.6996 0.4912 1.0000\n O O2 1.0000 0.6996 0.4912 0.8839 1.0000\n O O3 1.0000 0.9405 0.0827 0.7332 1.0000\n O O4 1.0000 0.4912 0.8839 0.6996 1.0000\n O O5 1.0000 0.9918 0.1991 0.3823 1.0000\n O O6 1.0000 0.7668 0.4170 0.5608 1.0000\n O O7 1.0000 0.7332 0.9405 0.0827 1.0000\n O O8 1.0000 0.5608 0.7668 0.4170 1.0000\n O O9 1.0000 0.8020 0.6172 0.0078 1.0000\n O O10 1.0000 0.4170 0.5608 0.7668 1.0000\n O O11 1.0000 0.9183 0.2677 0.0610 1.0000\n O O12 1.0000 0.6172 0.0078 0.8020 1.0000\n O O13 1.0000 0.3823 0.9918 0.1991 1.0000\n O O14 1.0000 0.0827 0.7332 0.9405 1.0000\n O O15 1.0000 0.5828 0.4400 0.2335 1.0000\n O O16 1.0000 0.1991 0.3823 0.9918 1.0000\n O O17 1.0000 0.4400 0.2335 0.5828 1.0000\n O O18 1.0000 0.2677 0.0610 0.9183 1.0000\n O O19 1.0000 0.2335 0.5828 0.4400 1.0000\n O O20 1.0000 0.0078 0.8020 0.6172 1.0000\n O O21 1.0000 0.5075 0.1164 0.3025 1.0000\n O O22 1.0000 0.0610 0.9183 0.2677 1.0000\n O O23 1.0000 0.3025 0.5075 0.1164 1.0000\n O O24 1.0000 0.1164 0.3025 0.5075 1.0000\n S S1 1.0000 0.9852 0.8044 0.9415 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 18 and 19 that are 1.7200 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf12 O24'\n_cell_volume 442.8407\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0026 0.3485 0.0842 1\n Hf Hf1 1 0.0000 0.0233 0.2500 1\n Hf Hf2 1 0.9974 0.3485 0.4158 1\n Hf Hf3 1 0.0000 0.9767 0.7500 1\n Hf Hf4 1 0.0026 0.6515 0.5842 1\n Hf Hf5 1 0.9974 0.6515 0.9158 1\n Hf Hf6 1 0.4974 0.1515 0.5842 1\n Hf Hf7 1 0.5000 0.5233 0.2500 1\n Hf Hf8 1 0.5026 0.1515 0.9158 1\n Hf Hf9 1 0.5000 0.4767 0.7500 1\n Hf Hf10 1 0.5026 0.8485 0.4158 1\n Hf Hf11 1 0.4974 0.8485 0.0842 1\n O O12 1 0.2044 0.6298 0.0301 1\n O O13 1 0.2044 0.3702 0.5301 1\n O O14 1 0.2786 0.1910 0.6957 1\n O O15 1 0.2786 0.8090 0.1957 1\n O O16 1 0.2123 0.0726 0.3623 1\n O O17 1 0.2123 0.9274 0.8623 1\n O O18 1 0.2877 0.5726 0.3623 1\n O O19 1 0.2877 0.4274 0.8623 1\n O O20 1 0.2214 0.3090 0.1957 1\n O O21 1 0.2214 0.6910 0.6957 1\n O O22 1 0.2956 0.1298 0.0301 1\n O O23 1 0.2956 0.8702 0.5301 1\n O O24 1 0.7044 0.8702 0.9699 1\n O O25 1 0.7044 0.1298 0.4699 1\n O O26 1 0.7786 0.3090 0.3043 1\n O O27 1 0.7786 0.6910 0.8043 1\n O O28 1 0.7123 0.4274 0.6377 1\n O O29 1 0.7123 0.5726 0.1377 1\n O O30 1 0.7877 0.9274 0.6377 1\n O O31 1 0.7877 0.0726 0.1377 1\n O O32 1 0.7214 0.1910 0.8043 1\n O O33 1 0.7214 0.8090 0.3043 1\n O O34 1 0.7956 0.3702 0.9699 1\n O O35 1 0.7956 0.6298 0.4699 1\n", + "output": "data_image0\n_chemical_formula_structural Hf12O24Nb\n_chemical_formula_sum \"Hf12 O24 Nb1\"\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.0026 0.3485 0.0842 1.0000\n Hf Hf2 1.0000 0.0000 0.0233 0.2500 1.0000\n Hf Hf3 1.0000 0.9974 0.3485 0.4158 1.0000\n Hf Hf4 1.0000 0.0000 0.9767 0.7500 1.0000\n Hf Hf5 1.0000 0.0026 0.6515 0.5842 1.0000\n Hf Hf6 1.0000 0.9974 0.6515 0.9158 1.0000\n Hf Hf7 1.0000 0.4974 0.1515 0.5842 1.0000\n Hf Hf8 1.0000 0.5000 0.5233 0.2500 1.0000\n Hf Hf9 1.0000 0.5026 0.1515 0.9158 1.0000\n Hf Hf10 1.0000 0.5000 0.4767 0.7500 1.0000\n Hf Hf11 1.0000 0.5026 0.8485 0.4158 1.0000\n Hf Hf12 1.0000 0.4974 0.8485 0.0842 1.0000\n O O1 1.0000 0.2044 0.6298 0.0301 1.0000\n O O2 1.0000 0.2044 0.3702 0.5301 1.0000\n O O3 1.0000 0.2786 0.1910 0.6957 1.0000\n O O4 1.0000 0.2786 0.8090 0.1957 1.0000\n O O5 1.0000 0.2123 0.0726 0.3623 1.0000\n O O6 1.0000 0.2123 0.9274 0.8623 1.0000\n O O7 1.0000 0.2877 0.5726 0.3623 1.0000\n O O8 1.0000 0.2877 0.4274 0.8623 1.0000\n O O9 1.0000 0.2214 0.3090 0.1957 1.0000\n O O10 1.0000 0.2214 0.6910 0.6957 1.0000\n O O11 1.0000 0.2956 0.1298 0.0301 1.0000\n O O12 1.0000 0.2956 0.8702 0.5301 1.0000\n O O13 1.0000 0.7044 0.8702 0.9699 1.0000\n O O14 1.0000 0.7044 0.1298 0.4699 1.0000\n O O15 1.0000 0.7786 0.3090 0.3043 1.0000\n O O16 1.0000 0.7786 0.6910 0.8043 1.0000\n O O17 1.0000 0.7123 0.4274 0.6377 1.0000\n O O18 1.0000 0.7123 0.5726 0.1377 1.0000\n O O19 1.0000 0.7877 0.9274 0.6377 1.0000\n O O20 1.0000 0.7877 0.0726 0.1377 1.0000\n O O21 1.0000 0.7214 0.1910 0.8043 1.0000\n O O22 1.0000 0.7214 0.8090 0.3043 1.0000\n O O23 1.0000 0.7956 0.3702 0.9699 1.0000\n O O24 1.0000 0.7956 0.6298 0.4699 1.0000\n Nb Nb1 1.0000 0.2877 0.5413 0.4699 1.0000\n" + }, + { + "action_prompt": "Insert K between atoms at indices 18 and 32 that are 2.6300 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_NaLiMn2Fe4(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiMn2Fe4(PO4)6\n_chemical_formula_sum 'Na1 Li1 Mn2 Fe4 P6 O24'\n_cell_volume 448.0015\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0014 0.4983 0.5009 1\n Li Li1 1 0.7535 0.0108 0.9901 1\n Mn Mn2 1 0.2528 0.2699 0.7299 1\n Mn Mn3 1 0.7459 0.7231 0.2773 1\n Fe Fe4 1 0.3648 0.9345 0.6217 1\n Fe Fe5 1 0.8719 0.6300 0.9330 1\n Fe Fe6 1 0.1359 0.3761 0.0676 1\n Fe Fe7 1 0.6273 0.0656 0.3718 1\n P P8 1 0.3750 0.6566 0.8693 1\n P P9 1 0.8701 0.8661 0.6515 1\n P P10 1 0.2486 0.7129 0.2854 1\n P P11 1 0.7510 0.2866 0.7152 1\n P P12 1 0.1207 0.1326 0.3455 1\n P P13 1 0.6337 0.3471 0.1312 1\n O O14 1 0.1033 0.9950 0.6658 1\n O O15 1 0.1869 0.6098 0.9550 1\n O O16 1 0.4051 0.8299 0.8199 1\n O O17 1 0.6070 0.6691 0.9979 1\n O O18 1 0.6793 0.9504 0.5947 1\n O O19 1 0.8753 0.8225 0.8224 1\n O O20 1 0.3100 0.5254 0.7272 1\n O O21 1 0.2368 0.7418 0.4587 1\n O O22 1 0.0304 0.7370 0.1691 1\n O O23 1 0.4671 0.8301 0.2643 1\n O O24 1 0.8275 0.7211 0.5295 1\n O O25 1 0.7461 0.4618 0.7431 1\n O O26 1 0.2572 0.5378 0.2586 1\n O O27 1 0.1681 0.2746 0.4724 1\n O O28 1 0.5351 0.1673 0.7404 1\n O O29 1 0.9660 0.2574 0.8337 1\n O O30 1 0.7602 0.2568 0.5418 1\n O O31 1 0.6937 0.4731 0.2766 1\n O O32 1 0.0940 0.1782 0.1720 1\n O O33 1 0.3158 0.0515 0.3978 1\n O O34 1 0.3987 0.3361 0.0076 1\n O O35 1 0.6256 0.1759 0.1786 1\n O O36 1 0.8178 0.3988 0.0428 1\n O O37 1 0.8904 0.9989 0.3291 1\n", + "output": "data_image0\n_chemical_formula_structural NaLiMn2Fe4P6O24K\n_chemical_formula_sum \"Na1 Li1 Mn2 Fe4 P6 O24 K1\"\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0014 0.4983 0.5009 1.0000\n Li Li1 1.0000 0.7535 0.0108 0.9901 1.0000\n Mn Mn1 1.0000 0.2528 0.2699 0.7299 1.0000\n Mn Mn2 1.0000 0.7459 0.7231 0.2773 1.0000\n Fe Fe1 1.0000 0.3648 0.9345 0.6217 1.0000\n Fe Fe2 1.0000 0.8719 0.6300 0.9330 1.0000\n Fe Fe3 1.0000 0.1359 0.3761 0.0676 1.0000\n Fe Fe4 1.0000 0.6273 0.0656 0.3718 1.0000\n P P1 1.0000 0.3750 0.6566 0.8693 1.0000\n P P2 1.0000 0.8701 0.8661 0.6515 1.0000\n P P3 1.0000 0.2486 0.7129 0.2854 1.0000\n P P4 1.0000 0.7510 0.2866 0.7152 1.0000\n P P5 1.0000 0.1207 0.1326 0.3455 1.0000\n P P6 1.0000 0.6337 0.3471 0.1312 1.0000\n O O1 1.0000 0.1033 0.9950 0.6658 1.0000\n O O2 1.0000 0.1869 0.6098 0.9550 1.0000\n O O3 1.0000 0.4051 0.8299 0.8199 1.0000\n O O4 1.0000 0.6070 0.6691 0.9979 1.0000\n O O5 1.0000 0.6793 0.9504 0.5947 1.0000\n O O6 1.0000 0.8753 0.8225 0.8224 1.0000\n O O7 1.0000 0.3100 0.5254 0.7272 1.0000\n O O8 1.0000 0.2368 0.7418 0.4587 1.0000\n O O9 1.0000 0.0304 0.7370 0.1691 1.0000\n O O10 1.0000 0.4671 0.8301 0.2643 1.0000\n O O11 1.0000 0.8275 0.7211 0.5295 1.0000\n O O12 1.0000 0.7461 0.4618 0.7431 1.0000\n O O13 1.0000 0.2572 0.5378 0.2586 1.0000\n O O14 1.0000 0.1681 0.2746 0.4724 1.0000\n O O15 1.0000 0.5351 0.1673 0.7404 1.0000\n O O16 1.0000 0.9660 0.2574 0.8337 1.0000\n O O17 1.0000 0.7602 0.2568 0.5418 1.0000\n O O18 1.0000 0.6937 0.4731 0.2766 1.0000\n O O19 1.0000 0.0940 0.1782 0.1720 1.0000\n O O20 1.0000 0.3158 0.0515 0.3978 1.0000\n O O21 1.0000 0.3987 0.3361 0.0076 1.0000\n O O22 1.0000 0.6256 0.1759 0.1786 1.0000\n O O23 1.0000 0.8178 0.3988 0.0428 1.0000\n O O24 1.0000 0.8904 0.9989 0.3291 1.0000\n K K1 1.0000 0.4576 0.6579 0.4346 1.0000\n" + }, + { + "action_prompt": "Insert B between atoms at indices 0 and 6 that are 1.2800 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_RbAgF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgF3\n_chemical_formula_sum 'Rb2 Ag2 F6'\n_cell_volume 165.1502\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.2500 0.2500 1\n Rb Rb1 1 0.0000 0.7500 0.7500 1\n Ag Ag2 1 0.5000 0.5000 0.0000 1\n Ag Ag3 1 0.5000 0.0000 0.5000 1\n F F4 1 0.0161 0.2581 0.7581 1\n F F5 1 0.5000 0.7581 0.7419 1\n F F6 1 0.5000 0.2419 0.2581 1\n F F7 1 0.9839 0.7419 0.2419 1\n F F8 1 0.5000 0.7500 0.2500 1\n F F9 1 0.5000 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Ag2F6B\n_chemical_formula_sum \"Rb2 Ag2 F6 B1\"\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.2500 0.2500 1.0000\n Rb Rb2 1.0000 0.0000 0.7500 0.7500 1.0000\n Ag Ag1 1.0000 0.5000 0.5000 0.0000 1.0000\n Ag Ag2 1.0000 0.5000 0.0000 0.5000 1.0000\n F F1 1.0000 0.0161 0.2581 0.7581 1.0000\n F F2 1.0000 0.5000 0.7581 0.7419 1.0000\n F F3 1.0000 0.5000 0.2419 0.2581 1.0000\n F F4 1.0000 0.9839 0.7419 0.2419 1.0000\n F F5 1.0000 0.5000 0.7500 0.2500 1.0000\n F F6 1.0000 0.5000 0.2500 0.7500 1.0000\n B B1 1.0000 0.2072 0.2467 0.2533 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 28 and 20 that are 2.2100 Å from 28 in the cif file.", + "input": "# generated using pymatgen\ndata_Cr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr16 O24'\n_cell_volume 399.8815\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9980 0.0017 0.0014 1\n Cr Cr1 1 0.9980 0.0017 0.5014 1\n Cr Cr2 1 0.9980 0.5017 0.0014 1\n Cr Cr3 1 0.9980 0.5017 0.5014 1\n Cr Cr4 1 0.9980 0.2517 0.2903 1\n Cr Cr5 1 0.9980 0.2517 0.7903 1\n Cr Cr6 1 0.4980 0.5406 0.7514 1\n Cr Cr7 1 0.4979 0.4628 0.2514 1\n Cr Cr8 1 0.4201 0.2906 0.0403 1\n Cr Cr9 1 0.4202 0.7905 0.5403 1\n Cr Cr10 1 0.5759 0.7128 0.9624 1\n Cr Cr11 1 0.5759 0.2127 0.4624 1\n Cr Cr12 1 0.4980 0.9628 0.2515 1\n Cr Cr13 1 0.4980 0.0406 0.7514 1\n Cr Cr14 1 0.9980 0.7517 0.7125 1\n Cr Cr15 1 0.9980 0.7517 0.2125 1\n O O16 1 0.1827 0.5499 0.2744 1\n O O17 1 0.1828 0.7687 0.7745 1\n O O18 1 0.1827 0.0499 0.5436 1\n O O19 1 0.1828 0.2687 0.0436 1\n O O20 1 0.2671 0.9595 0.2263 1\n O O21 1 0.2672 0.2747 0.7262 1\n O O22 1 0.2671 0.7748 0.0074 1\n O O23 1 0.2672 0.4595 0.5074 1\n O O24 1 0.2792 0.9956 0.7684 1\n O O25 1 0.2792 0.2265 0.2684 1\n O O26 1 0.2792 0.4956 0.9532 1\n O O27 1 0.2792 0.7265 0.4532 1\n O O28 1 0.7168 0.7769 0.7343 1\n O O29 1 0.7169 0.0077 0.2343 1\n O O30 1 0.7168 0.2769 0.5496 1\n O O31 1 0.7168 0.5077 0.0496 1\n O O32 1 0.7289 0.7286 0.2766 1\n O O33 1 0.7289 0.0439 0.7766 1\n O O34 1 0.7289 0.2286 0.9953 1\n O O35 1 0.7289 0.5439 0.4954 1\n O O36 1 0.8132 0.4535 0.7284 1\n O O37 1 0.8132 0.2347 0.2283 1\n O O38 1 0.8132 0.7347 0.9592 1\n O O39 1 0.8133 0.9534 0.4592 1\n", + "output": "data_image0\n_chemical_formula_structural Cr16O24Sm\n_chemical_formula_sum \"Cr16 O24 Sm1\"\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.9980 0.0017 0.0014 1.0000\n Cr Cr2 1.0000 0.9980 0.0017 0.5014 1.0000\n Cr Cr3 1.0000 0.9980 0.5017 0.0014 1.0000\n Cr Cr4 1.0000 0.9980 0.5017 0.5014 1.0000\n Cr Cr5 1.0000 0.9980 0.2517 0.2903 1.0000\n Cr Cr6 1.0000 0.9980 0.2517 0.7903 1.0000\n Cr Cr7 1.0000 0.4980 0.5406 0.7514 1.0000\n Cr Cr8 1.0000 0.4979 0.4628 0.2514 1.0000\n Cr Cr9 1.0000 0.4201 0.2906 0.0403 1.0000\n Cr Cr10 1.0000 0.4202 0.7905 0.5403 1.0000\n Cr Cr11 1.0000 0.5759 0.7128 0.9624 1.0000\n Cr Cr12 1.0000 0.5759 0.2127 0.4624 1.0000\n Cr Cr13 1.0000 0.4980 0.9628 0.2515 1.0000\n Cr Cr14 1.0000 0.4980 0.0406 0.7514 1.0000\n Cr Cr15 1.0000 0.9980 0.7517 0.7125 1.0000\n Cr Cr16 1.0000 0.9980 0.7517 0.2125 1.0000\n O O1 1.0000 0.1827 0.5499 0.2744 1.0000\n O O2 1.0000 0.1828 0.7687 0.7745 1.0000\n O O3 1.0000 0.1827 0.0499 0.5436 1.0000\n O O4 1.0000 0.1828 0.2687 0.0436 1.0000\n O O5 1.0000 0.2671 0.9595 0.2263 1.0000\n O O6 1.0000 0.2672 0.2747 0.7262 1.0000\n O O7 1.0000 0.2671 0.7748 0.0074 1.0000\n O O8 1.0000 0.2672 0.4595 0.5074 1.0000\n O O9 1.0000 0.2792 0.9956 0.7684 1.0000\n O O10 1.0000 0.2792 0.2265 0.2684 1.0000\n O O11 1.0000 0.2792 0.4956 0.9532 1.0000\n O O12 1.0000 0.2792 0.7265 0.4532 1.0000\n O O13 1.0000 0.7168 0.7769 0.7343 1.0000\n O O14 1.0000 0.7169 0.0077 0.2343 1.0000\n O O15 1.0000 0.7168 0.2769 0.5496 1.0000\n O O16 1.0000 0.7168 0.5077 0.0496 1.0000\n O O17 1.0000 0.7289 0.7286 0.2766 1.0000\n O O18 1.0000 0.7289 0.0439 0.7766 1.0000\n O O19 1.0000 0.7289 0.2286 0.9953 1.0000\n O O20 1.0000 0.7289 0.5439 0.4954 1.0000\n O O21 1.0000 0.8132 0.4535 0.7284 1.0000\n O O22 1.0000 0.8132 0.2347 0.2283 1.0000\n O O23 1.0000 0.8132 0.7347 0.9592 1.0000\n O O24 1.0000 0.8133 0.9534 0.4592 1.0000\n Sm Sm1 1.0000 0.5776 0.8334 0.5771 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 24 and 27 that are 2.2500 Å from 24 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5V6O5F19\n_chemical_formula_sum 'Li5 V6 O5 F19'\n_cell_volume 444.9267\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7146 0.0239 0.5063 1\n Li Li1 1 0.9584 0.2205 0.7890 1\n Li Li2 1 0.8272 0.6254 0.1738 1\n Li Li3 1 0.2920 0.5187 0.4883 1\n Li Li4 1 0.0333 0.6528 0.8904 1\n V V5 1 0.5087 0.4919 0.9999 1\n V V6 1 0.0273 0.3608 0.3342 1\n V V7 1 0.9826 0.0325 0.0007 1\n V V8 1 0.4658 0.1888 0.6718 1\n V V9 1 0.5218 0.8097 0.3278 1\n V V10 1 0.9755 0.6998 0.6636 1\n O O11 1 0.2095 0.3601 0.6877 1\n O O12 1 0.2840 0.5496 0.3537 1\n O O13 1 0.7820 0.6111 0.3131 1\n O O14 1 0.7914 0.3036 0.9790 1\n O O15 1 0.7816 0.9485 0.6453 1\n F F16 1 0.2996 0.1902 0.0230 1\n F F17 1 0.2204 0.0447 0.3546 1\n F F18 1 0.7195 0.1096 0.3206 1\n F F19 1 0.4309 0.2057 0.5517 1\n F F20 1 0.0828 0.0164 0.8859 1\n F F21 1 0.0746 0.3712 0.2211 1\n F F22 1 0.9318 0.2830 0.4496 1\n F F23 1 0.5854 0.4763 0.1116 1\n F F24 1 0.6167 0.1203 0.7776 1\n F F25 1 0.1868 0.6871 0.0187 1\n F F26 1 0.7163 0.4568 0.6398 1\n F F27 1 0.9199 0.5802 0.7827 1\n F F28 1 0.3846 0.5367 0.8906 1\n F F29 1 0.9085 0.9452 0.1127 1\n F F30 1 0.0965 0.7158 0.5533 1\n F F31 1 0.5708 0.7725 0.4494 1\n F F32 1 0.4245 0.8843 0.2203 1\n F F33 1 0.2814 0.8660 0.6972 1\n F F34 1 0.7022 0.8062 0.9730 1\n", + "output": "data_image0\n_chemical_formula_structural Li5V6O5F19Rn\n_chemical_formula_sum \"Li5 V6 O5 F19 Rn1\"\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7146 0.0239 0.5063 1.0000\n Li Li2 1.0000 0.9584 0.2205 0.7890 1.0000\n Li Li3 1.0000 0.8272 0.6254 0.1738 1.0000\n Li Li4 1.0000 0.2920 0.5187 0.4883 1.0000\n Li Li5 1.0000 0.0333 0.6528 0.8904 1.0000\n V V1 1.0000 0.5087 0.4919 0.9999 1.0000\n V V2 1.0000 0.0273 0.3608 0.3342 1.0000\n V V3 1.0000 0.9826 0.0325 0.0007 1.0000\n V V4 1.0000 0.4658 0.1888 0.6718 1.0000\n V V5 1.0000 0.5218 0.8097 0.3278 1.0000\n V V6 1.0000 0.9755 0.6998 0.6636 1.0000\n O O1 1.0000 0.2095 0.3601 0.6877 1.0000\n O O2 1.0000 0.2840 0.5496 0.3537 1.0000\n O O3 1.0000 0.7820 0.6111 0.3131 1.0000\n O O4 1.0000 0.7914 0.3036 0.9790 1.0000\n O O5 1.0000 0.7816 0.9485 0.6453 1.0000\n F F1 1.0000 0.2996 0.1902 0.0230 1.0000\n F F2 1.0000 0.2204 0.0447 0.3546 1.0000\n F F3 1.0000 0.7195 0.1096 0.3206 1.0000\n F F4 1.0000 0.4309 0.2057 0.5517 1.0000\n F F5 1.0000 0.0828 0.0164 0.8859 1.0000\n F F6 1.0000 0.0746 0.3712 0.2211 1.0000\n F F7 1.0000 0.9318 0.2830 0.4496 1.0000\n F F8 1.0000 0.5854 0.4763 0.1116 1.0000\n F F9 1.0000 0.6167 0.1203 0.7776 1.0000\n F F10 1.0000 0.1868 0.6871 0.0187 1.0000\n F F11 1.0000 0.7163 0.4568 0.6398 1.0000\n F F12 1.0000 0.9199 0.5802 0.7827 1.0000\n F F13 1.0000 0.3846 0.5367 0.8906 1.0000\n F F14 1.0000 0.9085 0.9452 0.1127 1.0000\n F F15 1.0000 0.0965 0.7158 0.5533 1.0000\n F F16 1.0000 0.5708 0.7725 0.4494 1.0000\n F F17 1.0000 0.4245 0.8843 0.2203 1.0000\n F F18 1.0000 0.2814 0.8660 0.6972 1.0000\n F F19 1.0000 0.7022 0.8062 0.9730 1.0000\n Rn Rn1 1.0000 0.8481 0.4713 0.7815 1.0000\n" + }, + { + "action_prompt": "Insert Rb between atoms at indices 3 and 30 that are 1.5900 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn6O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum 'Mn12 O10 F14'\n_cell_volume 422.3250\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0960 0.0033 0.0134 1\n Mn Mn1 1 0.9305 0.5067 0.1658 1\n Mn Mn2 1 0.0895 0.9486 0.3375 1\n Mn Mn3 1 0.9236 0.4985 0.5011 1\n Mn Mn4 1 0.1343 0.9821 0.6721 1\n Mn Mn5 1 0.9189 0.4943 0.8317 1\n Mn Mn6 1 0.4328 0.0148 0.1605 1\n Mn Mn7 1 0.4526 0.5121 0.0006 1\n Mn Mn8 1 0.4480 0.5168 0.6624 1\n Mn Mn9 1 0.4650 0.0029 0.4955 1\n Mn Mn10 1 0.4374 0.5241 0.3223 1\n Mn Mn11 1 0.4523 0.0258 0.8249 1\n O O12 1 0.2057 0.7416 0.0840 1\n O O13 1 0.2091 0.7249 0.4208 1\n O O14 1 0.2008 0.7386 0.7561 1\n O O15 1 0.3213 0.2368 0.0752 1\n O O16 1 0.3130 0.7804 0.2534 1\n O O17 1 0.3689 0.8049 0.5963 1\n O O18 1 0.3606 0.2193 0.7310 1\n O O19 1 0.6218 0.3137 0.8953 1\n O O20 1 0.6196 0.3158 0.5644 1\n O O21 1 0.6023 0.3066 0.2278 1\n F F22 1 0.1096 0.2553 0.2587 1\n F F23 1 0.1348 0.2505 0.5821 1\n F F24 1 0.1421 0.2621 0.9123 1\n F F25 1 0.4056 0.8120 0.9263 1\n F F26 1 0.3875 0.2193 0.3987 1\n F F27 1 0.6759 0.7277 0.0969 1\n F F28 1 0.6759 0.6792 0.4317 1\n F F29 1 0.6705 0.6933 0.7657 1\n F F30 1 0.8779 0.1523 0.4198 1\n F F31 1 0.8307 0.2289 0.0648 1\n F F32 1 0.8822 0.1709 0.7406 1\n F F33 1 0.8895 0.7782 0.6071 1\n F F34 1 0.8999 0.7746 0.9356 1\n F F35 1 0.8140 0.7831 0.2673 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O10F14Rb\n_chemical_formula_sum \"Mn12 O10 F14 Rb1\"\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0960 0.0033 0.0134 1.0000\n Mn Mn2 1.0000 0.9305 0.5067 0.1658 1.0000\n Mn Mn3 1.0000 0.0895 0.9486 0.3375 1.0000\n Mn Mn4 1.0000 0.9236 0.4985 0.5011 1.0000\n Mn Mn5 1.0000 0.1343 0.9821 0.6721 1.0000\n Mn Mn6 1.0000 0.9189 0.4943 0.8317 1.0000\n Mn Mn7 1.0000 0.4328 0.0148 0.1605 1.0000\n Mn Mn8 1.0000 0.4526 0.5121 0.0006 1.0000\n Mn Mn9 1.0000 0.4480 0.5168 0.6624 1.0000\n Mn Mn10 1.0000 0.4650 0.0029 0.4955 1.0000\n Mn Mn11 1.0000 0.4374 0.5241 0.3223 1.0000\n Mn Mn12 1.0000 0.4523 0.0258 0.8249 1.0000\n O O1 1.0000 0.2057 0.7416 0.0840 1.0000\n O O2 1.0000 0.2091 0.7249 0.4208 1.0000\n O O3 1.0000 0.2008 0.7386 0.7561 1.0000\n O O4 1.0000 0.3213 0.2368 0.0752 1.0000\n O O5 1.0000 0.3130 0.7804 0.2534 1.0000\n O O6 1.0000 0.3689 0.8049 0.5963 1.0000\n O O7 1.0000 0.3606 0.2193 0.7310 1.0000\n O O8 1.0000 0.6218 0.3137 0.8953 1.0000\n O O9 1.0000 0.6196 0.3158 0.5644 1.0000\n O O10 1.0000 0.6023 0.3066 0.2278 1.0000\n F F1 1.0000 0.1096 0.2553 0.2587 1.0000\n F F2 1.0000 0.1348 0.2505 0.5821 1.0000\n F F3 1.0000 0.1421 0.2621 0.9123 1.0000\n F F4 1.0000 0.4056 0.8120 0.9263 1.0000\n F F5 1.0000 0.3875 0.2193 0.3987 1.0000\n F F6 1.0000 0.6759 0.7277 0.0969 1.0000\n F F7 1.0000 0.6759 0.6792 0.4317 1.0000\n F F8 1.0000 0.6705 0.6933 0.7657 1.0000\n F F9 1.0000 0.8779 0.1523 0.4198 1.0000\n F F10 1.0000 0.8307 0.2289 0.0648 1.0000\n F F11 1.0000 0.8822 0.1709 0.7406 1.0000\n F F12 1.0000 0.8895 0.7782 0.6071 1.0000\n F F13 1.0000 0.8999 0.7746 0.9356 1.0000\n F F14 1.0000 0.8140 0.7831 0.2673 1.0000\n Rb Rb1 1.0000 0.8879 0.2281 0.4376 1.0000\n" + }, + { + "action_prompt": "Insert U between atoms at indices 9 and 0 that are 5.0200 Å from 9 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFeP3H8O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP3H8O13\n_chemical_formula_sum 'Li2 Fe2 P6 H16 O26'\n_cell_volume 513.7367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Fe Fe2 1 0.8149 0.8076 0.7622 1\n Fe Fe3 1 0.1851 0.1924 0.2378 1\n P P4 1 0.3275 0.8056 0.7429 1\n P P5 1 0.2382 0.8055 0.4779 1\n P P6 1 0.5956 0.4622 0.7309 1\n P P7 1 0.4044 0.5378 0.2691 1\n P P8 1 0.7618 0.1945 0.5221 1\n P P9 1 0.6725 0.1944 0.2571 1\n H H10 1 0.3593 0.9824 0.9676 1\n H H11 1 0.8189 0.8181 0.4305 1\n H H12 1 0.3090 0.8638 0.1035 1\n H H13 1 0.9203 0.7413 0.2051 1\n H H14 1 0.6903 0.6943 0.3987 1\n H H15 1 0.8572 0.6630 0.0095 1\n H H16 1 0.6499 0.6255 0.0035 1\n H H17 1 0.0998 0.6599 0.0842 1\n H H18 1 0.9002 0.3401 0.9158 1\n H H19 1 0.3501 0.3745 0.9965 1\n H H20 1 0.1428 0.3370 0.9905 1\n H H21 1 0.3097 0.3057 0.6013 1\n H H22 1 0.0797 0.2587 0.7949 1\n H H23 1 0.6910 0.1362 0.8965 1\n H H24 1 0.1811 0.1819 0.5695 1\n H H25 1 0.6407 0.0176 0.0324 1\n O O26 1 0.4779 0.8780 0.7910 1\n O O27 1 0.2705 0.9857 0.0632 1\n O O28 1 0.1925 0.9602 0.3811 1\n O O29 1 0.3630 0.8603 0.5760 1\n O O30 1 0.1114 0.8540 0.8138 1\n O O31 1 0.9760 0.7475 0.1015 1\n O O32 1 0.8270 0.7137 0.3797 1\n O O33 1 0.7870 0.6263 0.9450 1\n O O34 1 0.7617 0.5648 0.6744 1\n O O35 1 0.0758 0.7125 0.5652 1\n O O36 1 0.4155 0.6551 0.3931 1\n O O37 1 0.3816 0.5897 0.7462 1\n O O38 1 0.4133 0.6516 0.1364 1\n O O39 1 0.5867 0.3484 0.8636 1\n O O40 1 0.6184 0.4103 0.2538 1\n O O41 1 0.5845 0.3449 0.6069 1\n O O42 1 0.9242 0.2875 0.4348 1\n O O43 1 0.2383 0.4352 0.3256 1\n O O44 1 0.2130 0.3737 0.0550 1\n O O45 1 0.1730 0.2863 0.6203 1\n O O46 1 0.0240 0.2525 0.8985 1\n O O47 1 0.8886 0.1460 0.1862 1\n O O48 1 0.6370 0.1397 0.4240 1\n O O49 1 0.8075 0.0398 0.6189 1\n O O50 1 0.7295 0.0143 0.9368 1\n O O51 1 0.5221 0.1220 0.2090 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P6H16O26U\n_chemical_formula_sum \"Li2 Fe2 P6 H16 O26 U1\"\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.8149 0.8076 0.7622 1.0000\n Fe Fe2 1.0000 0.1851 0.1924 0.2378 1.0000\n P P1 1.0000 0.3275 0.8056 0.7429 1.0000\n P P2 1.0000 0.2382 0.8055 0.4779 1.0000\n P P3 1.0000 0.5956 0.4622 0.7309 1.0000\n P P4 1.0000 0.4044 0.5378 0.2691 1.0000\n P P5 1.0000 0.7618 0.1945 0.5221 1.0000\n P P6 1.0000 0.6725 0.1944 0.2571 1.0000\n H H1 1.0000 0.3593 0.9824 0.9676 1.0000\n H H2 1.0000 0.8189 0.8181 0.4305 1.0000\n H H3 1.0000 0.3090 0.8638 0.1035 1.0000\n H H4 1.0000 0.9203 0.7413 0.2051 1.0000\n H H5 1.0000 0.6903 0.6943 0.3987 1.0000\n H H6 1.0000 0.8572 0.6630 0.0095 1.0000\n H H7 1.0000 0.6499 0.6255 0.0035 1.0000\n H H8 1.0000 0.0998 0.6599 0.0842 1.0000\n H H9 1.0000 0.9002 0.3401 0.9158 1.0000\n H H10 1.0000 0.3501 0.3745 0.9965 1.0000\n H H11 1.0000 0.1428 0.3370 0.9905 1.0000\n H H12 1.0000 0.3097 0.3057 0.6013 1.0000\n H H13 1.0000 0.0797 0.2587 0.7949 1.0000\n H H14 1.0000 0.6910 0.1362 0.8965 1.0000\n H H15 1.0000 0.1811 0.1819 0.5695 1.0000\n H H16 1.0000 0.6407 0.0176 0.0324 1.0000\n O O1 1.0000 0.4779 0.8780 0.7910 1.0000\n O O2 1.0000 0.2705 0.9857 0.0632 1.0000\n O O3 1.0000 0.1925 0.9602 0.3811 1.0000\n O O4 1.0000 0.3630 0.8603 0.5760 1.0000\n O O5 1.0000 0.1114 0.8540 0.8138 1.0000\n O O6 1.0000 0.9760 0.7475 0.1015 1.0000\n O O7 1.0000 0.8270 0.7137 0.3797 1.0000\n O O8 1.0000 0.7870 0.6263 0.9450 1.0000\n O O9 1.0000 0.7617 0.5648 0.6744 1.0000\n O O10 1.0000 0.0758 0.7125 0.5652 1.0000\n O O11 1.0000 0.4155 0.6551 0.3931 1.0000\n O O12 1.0000 0.3816 0.5897 0.7462 1.0000\n O O13 1.0000 0.4133 0.6516 0.1364 1.0000\n O O14 1.0000 0.5867 0.3484 0.8636 1.0000\n O O15 1.0000 0.6184 0.4103 0.2538 1.0000\n O O16 1.0000 0.5845 0.3449 0.6069 1.0000\n O O17 1.0000 0.9242 0.2875 0.4348 1.0000\n O O18 1.0000 0.2383 0.4352 0.3256 1.0000\n O O19 1.0000 0.2130 0.3737 0.0550 1.0000\n O O20 1.0000 0.1730 0.2863 0.6203 1.0000\n O O21 1.0000 0.0240 0.2525 0.8985 1.0000\n O O22 1.0000 0.8886 0.1460 0.1862 1.0000\n O O23 1.0000 0.6370 0.1397 0.4240 1.0000\n O O24 1.0000 0.8075 0.0398 0.6189 1.0000\n O O25 1.0000 0.7295 0.0143 0.9368 1.0000\n O O26 1.0000 0.5221 0.1220 0.2090 1.0000\n U U1 1.0000 0.1524 0.0441 0.0583 1.0000\n" + }, + { + "action_prompt": "Insert Y between atoms at indices 40 and 4 that are 1.4400 Å from 40 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Pb2O7\n_chemical_formula_sum 'Sm8 Pb8 O28'\n_cell_volume 679.1194\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8993 0.5277 0.6443 1\n Sm Sm1 1 0.3993 0.4723 0.8557 1\n Sm Sm2 1 0.6857 0.7295 0.3871 1\n Sm Sm3 1 0.1857 0.2705 0.1129 1\n Sm Sm4 1 0.8143 0.7295 0.8871 1\n Sm Sm5 1 0.3143 0.2705 0.6129 1\n Sm Sm6 1 0.6007 0.5277 0.1443 1\n Sm Sm7 1 0.1007 0.4723 0.3557 1\n Pb Pb8 1 0.8853 0.2329 0.8981 1\n Pb Pb9 1 0.3853 0.7671 0.6019 1\n Pb Pb10 1 0.1110 0.9426 0.3881 1\n Pb Pb11 1 0.6110 0.0574 0.1119 1\n Pb Pb12 1 0.3890 0.9426 0.8881 1\n Pb Pb13 1 0.8890 0.0574 0.6119 1\n Pb Pb14 1 0.6147 0.2329 0.3981 1\n Pb Pb15 1 0.1147 0.7671 0.1019 1\n O O16 1 0.6891 0.0015 0.9351 1\n O O17 1 0.2348 0.5308 0.6762 1\n O O18 1 0.1159 0.3931 0.9325 1\n O O19 1 0.0357 0.7851 0.2627 1\n O O20 1 0.6065 0.8022 0.2060 1\n O O21 1 0.6159 0.6069 0.5675 1\n O O22 1 0.9938 0.6820 0.4689 1\n O O23 1 0.7348 0.4692 0.8238 1\n O O24 1 0.3925 0.8442 0.4239 1\n O O25 1 0.4643 0.7851 0.7627 1\n O O26 1 0.1891 0.9985 0.5649 1\n O O27 1 0.8935 0.8022 0.7060 1\n O O28 1 0.8925 0.1558 0.0761 1\n O O29 1 0.5062 0.6820 0.9689 1\n O O30 1 0.4938 0.3180 0.0311 1\n O O31 1 0.1075 0.8442 0.9239 1\n O O32 1 0.1065 0.1978 0.2940 1\n O O33 1 0.8109 0.0015 0.4351 1\n O O34 1 0.5357 0.2149 0.2373 1\n O O35 1 0.6075 0.1558 0.5761 1\n O O36 1 0.2652 0.5308 0.1762 1\n O O37 1 0.0062 0.3180 0.5311 1\n O O38 1 0.3841 0.3931 0.4325 1\n O O39 1 0.3935 0.1978 0.7940 1\n O O40 1 0.9643 0.2149 0.7373 1\n O O41 1 0.8841 0.6069 0.0675 1\n O O42 1 0.7652 0.4692 0.3238 1\n O O43 1 0.3109 0.9985 0.0649 1\n", + "output": "data_image0\n_chemical_formula_structural Sm8Pb8O28Y\n_chemical_formula_sum \"Sm8 Pb8 O28 Y1\"\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8993 0.5277 0.6443 1.0000\n Sm Sm2 1.0000 0.3993 0.4723 0.8557 1.0000\n Sm Sm3 1.0000 0.6857 0.7295 0.3871 1.0000\n Sm Sm4 1.0000 0.1857 0.2705 0.1129 1.0000\n Sm Sm5 1.0000 0.8143 0.7295 0.8871 1.0000\n Sm Sm6 1.0000 0.3143 0.2705 0.6129 1.0000\n Sm Sm7 1.0000 0.6007 0.5277 0.1443 1.0000\n Sm Sm8 1.0000 0.1007 0.4723 0.3557 1.0000\n Pb Pb1 1.0000 0.8853 0.2329 0.8981 1.0000\n Pb Pb2 1.0000 0.3853 0.7671 0.6019 1.0000\n Pb Pb3 1.0000 0.1110 0.9426 0.3881 1.0000\n Pb Pb4 1.0000 0.6110 0.0574 0.1119 1.0000\n Pb Pb5 1.0000 0.3890 0.9426 0.8881 1.0000\n Pb Pb6 1.0000 0.8890 0.0574 0.6119 1.0000\n Pb Pb7 1.0000 0.6147 0.2329 0.3981 1.0000\n Pb Pb8 1.0000 0.1147 0.7671 0.1019 1.0000\n O O1 1.0000 0.6891 0.0015 0.9351 1.0000\n O O2 1.0000 0.2348 0.5308 0.6762 1.0000\n O O3 1.0000 0.1159 0.3931 0.9325 1.0000\n O O4 1.0000 0.0357 0.7851 0.2627 1.0000\n O O5 1.0000 0.6065 0.8022 0.2060 1.0000\n O O6 1.0000 0.6159 0.6069 0.5675 1.0000\n O O7 1.0000 0.9938 0.6820 0.4689 1.0000\n O O8 1.0000 0.7348 0.4692 0.8238 1.0000\n O O9 1.0000 0.3925 0.8442 0.4239 1.0000\n O O10 1.0000 0.4643 0.7851 0.7627 1.0000\n O O11 1.0000 0.1891 0.9985 0.5649 1.0000\n O O12 1.0000 0.8935 0.8022 0.7060 1.0000\n O O13 1.0000 0.8925 0.1558 0.0761 1.0000\n O O14 1.0000 0.5062 0.6820 0.9689 1.0000\n O O15 1.0000 0.4938 0.3180 0.0311 1.0000\n O O16 1.0000 0.1075 0.8442 0.9239 1.0000\n O O17 1.0000 0.1065 0.1978 0.2940 1.0000\n O O18 1.0000 0.8109 0.0015 0.4351 1.0000\n O O19 1.0000 0.5357 0.2149 0.2373 1.0000\n O O20 1.0000 0.6075 0.1558 0.5761 1.0000\n O O21 1.0000 0.2652 0.5308 0.1762 1.0000\n O O22 1.0000 0.0062 0.3180 0.5311 1.0000\n O O23 1.0000 0.3841 0.3931 0.4325 1.0000\n O O24 1.0000 0.3935 0.1978 0.7940 1.0000\n O O25 1.0000 0.9643 0.2149 0.7373 1.0000\n O O26 1.0000 0.8841 0.6069 0.0675 1.0000\n O O27 1.0000 0.7652 0.4692 0.3238 1.0000\n O O28 1.0000 0.3109 0.9985 0.0649 1.0000\n Y Y1 1.0000 0.9192 0.3695 0.7823 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 3 and 41 that are 3.0500 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8Mn3Fe5(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn3Fe5(BO3)8\n_chemical_formula_sum 'Li8 Mn3 Fe5 B8 O24'\n_cell_volume 495.9528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6778 0.6528 0.3333 1\n Li Li1 1 0.6521 0.6758 0.0848 1\n Li Li2 1 0.6787 0.6517 0.8333 1\n Li Li3 1 0.6512 0.6758 0.5841 1\n Li Li4 1 0.3507 0.3401 0.2081 1\n Li Li5 1 0.3369 0.3463 0.4582 1\n Li Li6 1 0.3522 0.3397 0.7082 1\n Li Li7 1 0.3371 0.3459 0.9585 1\n Mn Mn8 1 0.6716 0.0063 0.4418 1\n Mn Mn9 1 0.6684 0.0035 0.9426 1\n Mn Mn10 1 0.0021 0.3257 0.8163 1\n Fe Fe11 1 0.3153 0.0008 0.0671 1\n Fe Fe12 1 0.3149 0.9981 0.5668 1\n Fe Fe13 1 0.0037 0.3207 0.3160 1\n Fe Fe14 1 0.0120 0.6672 0.1913 1\n Fe Fe15 1 0.0044 0.6668 0.6906 1\n B B16 1 0.9952 0.3370 0.0640 1\n B B17 1 0.9961 0.3373 0.5636 1\n B B18 1 0.6677 0.0053 0.1880 1\n B B19 1 0.6683 0.0083 0.6870 1\n B B20 1 0.3373 0.9973 0.3124 1\n B B21 1 0.3402 0.9975 0.8120 1\n B B22 1 0.0050 0.6666 0.4376 1\n B B23 1 0.0036 0.6659 0.9387 1\n O O24 1 0.9298 0.2557 0.2079 1\n O O25 1 0.9327 0.2579 0.7070 1\n O O26 1 0.7404 0.0692 0.0498 1\n O O27 1 0.9752 0.5820 0.0827 1\n O O28 1 0.7411 0.0706 0.5493 1\n O O29 1 0.9758 0.5827 0.5825 1\n O O30 1 0.4176 0.0308 0.1735 1\n O O31 1 0.7301 0.6423 0.4305 1\n O O32 1 0.4191 0.0331 0.6727 1\n O O33 1 0.7289 0.6411 0.9311 1\n O O34 1 0.6547 0.7374 0.1813 1\n O O35 1 0.6553 0.7398 0.6808 1\n O O36 1 0.3590 0.2718 0.3059 1\n O O37 1 0.3700 0.2734 0.8053 1\n O O38 1 0.2701 0.3586 0.0576 1\n O O39 1 0.5841 0.9790 0.3317 1\n O O40 1 0.2708 0.3592 0.5571 1\n O O41 1 0.5780 0.9667 0.8332 1\n O O42 1 0.0384 0.4240 0.4220 1\n O O43 1 0.0379 0.4235 0.9232 1\n O O44 1 0.2466 0.9296 0.4593 1\n O O45 1 0.2449 0.9294 0.9601 1\n O O46 1 0.0697 0.7432 0.2983 1\n O O47 1 0.0689 0.7479 0.7967 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn3Fe5B8O24Pb\n_chemical_formula_sum \"Li8 Mn3 Fe5 B8 O24 Pb1\"\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6778 0.6528 0.3333 1.0000\n Li Li2 1.0000 0.6521 0.6758 0.0848 1.0000\n Li Li3 1.0000 0.6787 0.6517 0.8333 1.0000\n Li Li4 1.0000 0.6512 0.6758 0.5841 1.0000\n Li Li5 1.0000 0.3507 0.3401 0.2081 1.0000\n Li Li6 1.0000 0.3369 0.3463 0.4582 1.0000\n Li Li7 1.0000 0.3522 0.3397 0.7082 1.0000\n Li Li8 1.0000 0.3371 0.3459 0.9585 1.0000\n Mn Mn1 1.0000 0.6716 0.0063 0.4418 1.0000\n Mn Mn2 1.0000 0.6684 0.0035 0.9426 1.0000\n Mn Mn3 1.0000 0.0021 0.3257 0.8163 1.0000\n Fe Fe1 1.0000 0.3153 0.0008 0.0671 1.0000\n Fe Fe2 1.0000 0.3149 0.9981 0.5668 1.0000\n Fe Fe3 1.0000 0.0037 0.3207 0.3160 1.0000\n Fe Fe4 1.0000 0.0120 0.6672 0.1913 1.0000\n Fe Fe5 1.0000 0.0044 0.6668 0.6906 1.0000\n B B1 1.0000 0.9952 0.3370 0.0640 1.0000\n B B2 1.0000 0.9961 0.3373 0.5636 1.0000\n B B3 1.0000 0.6677 0.0053 0.1880 1.0000\n B B4 1.0000 0.6683 0.0083 0.6870 1.0000\n B B5 1.0000 0.3373 0.9973 0.3124 1.0000\n B B6 1.0000 0.3402 0.9975 0.8120 1.0000\n B B7 1.0000 0.0050 0.6666 0.4376 1.0000\n B B8 1.0000 0.0036 0.6659 0.9387 1.0000\n O O1 1.0000 0.9298 0.2557 0.2079 1.0000\n O O2 1.0000 0.9327 0.2579 0.7070 1.0000\n O O3 1.0000 0.7404 0.0692 0.0498 1.0000\n O O4 1.0000 0.9752 0.5820 0.0827 1.0000\n O O5 1.0000 0.7411 0.0706 0.5493 1.0000\n O O6 1.0000 0.9758 0.5827 0.5825 1.0000\n O O7 1.0000 0.4176 0.0308 0.1735 1.0000\n O O8 1.0000 0.7301 0.6423 0.4305 1.0000\n O O9 1.0000 0.4191 0.0331 0.6727 1.0000\n O O10 1.0000 0.7289 0.6411 0.9311 1.0000\n O O11 1.0000 0.6547 0.7374 0.1813 1.0000\n O O12 1.0000 0.6553 0.7398 0.6808 1.0000\n O O13 1.0000 0.3590 0.2718 0.3059 1.0000\n O O14 1.0000 0.3700 0.2734 0.8053 1.0000\n O O15 1.0000 0.2701 0.3586 0.0576 1.0000\n O O16 1.0000 0.5841 0.9790 0.3317 1.0000\n O O17 1.0000 0.2708 0.3592 0.5571 1.0000\n O O18 1.0000 0.5780 0.9667 0.8332 1.0000\n O O19 1.0000 0.0384 0.4240 0.4220 1.0000\n O O20 1.0000 0.0379 0.4235 0.9232 1.0000\n O O21 1.0000 0.2466 0.9296 0.4593 1.0000\n O O22 1.0000 0.2449 0.9294 0.9601 1.0000\n O O23 1.0000 0.0697 0.7432 0.2983 1.0000\n O O24 1.0000 0.0689 0.7479 0.7967 1.0000\n Pb Pb1 1.0000 0.6104 0.8379 0.7230 1.0000\n" + }, + { + "action_prompt": "Insert Ti between atoms at indices 1 and 31 that are 1.3000 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_V5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5O12\n_chemical_formula_sum 'V20 O48'\n_cell_volume 1042.3230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9805 0.3773 0.8758 1\n V V1 1 0.4805 0.6227 0.6242 1\n V V2 1 0.0296 0.8690 0.3776 1\n V V3 1 0.5296 0.1310 0.1224 1\n V V4 1 0.4704 0.8690 0.8776 1\n V V5 1 0.9704 0.1310 0.6224 1\n V V6 1 0.5195 0.3773 0.3758 1\n V V7 1 0.0195 0.6227 0.1242 1\n V V8 1 0.7462 0.5360 0.4897 1\n V V9 1 0.6177 0.2500 0.8587 1\n V V10 1 0.8889 0.9732 0.1391 1\n V V11 1 0.1177 0.7500 0.6413 1\n V V12 1 0.3889 0.0268 0.3609 1\n V V13 1 0.2462 0.4640 0.0103 1\n V V14 1 0.7538 0.5360 0.9897 1\n V V15 1 0.6111 0.9732 0.6391 1\n V V16 1 0.8823 0.2500 0.3587 1\n V V17 1 0.1111 0.0268 0.8609 1\n V V18 1 0.3823 0.7500 0.1413 1\n V V19 1 0.2538 0.4640 0.5103 1\n O O20 1 0.1435 0.6501 0.4339 1\n O O21 1 0.0917 0.1994 0.8845 1\n O O22 1 0.3396 0.4758 0.6058 1\n O O23 1 0.4192 0.9112 0.1639 1\n O O24 1 0.6198 0.5447 0.5760 1\n O O25 1 0.8067 0.2878 0.8492 1\n O O26 1 0.5563 0.1767 0.9810 1\n O O27 1 0.0020 0.9111 0.2488 1\n O O28 1 0.7090 0.9838 0.1667 1\n O O29 1 0.8492 0.7301 0.4305 1\n O O30 1 0.5169 0.4543 0.7602 1\n O O31 1 0.0169 0.5457 0.7398 1\n O O32 1 0.9382 0.1794 0.0345 1\n O O33 1 0.4382 0.8206 0.4655 1\n O O34 1 0.3492 0.2699 0.0695 1\n O O35 1 0.2090 0.0162 0.3333 1\n O O36 1 0.0563 0.8233 0.5190 1\n O O37 1 0.5020 0.0889 0.2512 1\n O O38 1 0.3067 0.7122 0.6508 1\n O O39 1 0.1198 0.4553 0.9240 1\n O O40 1 0.8396 0.5242 0.8942 1\n O O41 1 0.5917 0.8006 0.6155 1\n O O42 1 0.9192 0.0888 0.3361 1\n O O43 1 0.6435 0.3499 0.0661 1\n O O44 1 0.3565 0.6501 0.9339 1\n O O45 1 0.0808 0.9112 0.6639 1\n O O46 1 0.4083 0.1994 0.3845 1\n O O47 1 0.1604 0.4758 0.1058 1\n O O48 1 0.8802 0.5447 0.0760 1\n O O49 1 0.6933 0.2878 0.3492 1\n O O50 1 0.4980 0.9111 0.7488 1\n O O51 1 0.9437 0.1767 0.4810 1\n O O52 1 0.7910 0.9838 0.6667 1\n O O53 1 0.6508 0.7301 0.9305 1\n O O54 1 0.5618 0.1794 0.5345 1\n O O55 1 0.0618 0.8206 0.9655 1\n O O56 1 0.9831 0.4543 0.2602 1\n O O57 1 0.4831 0.5457 0.2398 1\n O O58 1 0.1508 0.2699 0.5695 1\n O O59 1 0.2910 0.0162 0.8333 1\n O O60 1 0.9980 0.0889 0.7512 1\n O O61 1 0.4437 0.8233 0.0190 1\n O O62 1 0.1933 0.7122 0.1508 1\n O O63 1 0.3802 0.4553 0.4240 1\n O O64 1 0.5808 0.0888 0.8361 1\n O O65 1 0.6604 0.5242 0.3942 1\n O O66 1 0.9083 0.8006 0.1155 1\n O O67 1 0.8565 0.3499 0.5661 1\n", + "output": "data_image0\n_chemical_formula_structural V20O48Ti\n_chemical_formula_sum \"V20 O48 Ti1\"\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9805 0.3773 0.8758 1.0000\n V V2 1.0000 0.4805 0.6227 0.6242 1.0000\n V V3 1.0000 0.0296 0.8690 0.3776 1.0000\n V V4 1.0000 0.5296 0.1310 0.1224 1.0000\n V V5 1.0000 0.4704 0.8690 0.8776 1.0000\n V V6 1.0000 0.9704 0.1310 0.6224 1.0000\n V V7 1.0000 0.5195 0.3773 0.3758 1.0000\n V V8 1.0000 0.0195 0.6227 0.1242 1.0000\n V V9 1.0000 0.7462 0.5360 0.4897 1.0000\n V V10 1.0000 0.6177 0.2500 0.8587 1.0000\n V V11 1.0000 0.8889 0.9732 0.1391 1.0000\n V V12 1.0000 0.1177 0.7500 0.6413 1.0000\n V V13 1.0000 0.3889 0.0268 0.3609 1.0000\n V V14 1.0000 0.2462 0.4640 0.0103 1.0000\n V V15 1.0000 0.7538 0.5360 0.9897 1.0000\n V V16 1.0000 0.6111 0.9732 0.6391 1.0000\n V V17 1.0000 0.8823 0.2500 0.3587 1.0000\n V V18 1.0000 0.1111 0.0268 0.8609 1.0000\n V V19 1.0000 0.3823 0.7500 0.1413 1.0000\n V V20 1.0000 0.2538 0.4640 0.5103 1.0000\n O O1 1.0000 0.1435 0.6501 0.4339 1.0000\n O O2 1.0000 0.0917 0.1994 0.8845 1.0000\n O O3 1.0000 0.3396 0.4758 0.6058 1.0000\n O O4 1.0000 0.4192 0.9112 0.1639 1.0000\n O O5 1.0000 0.6198 0.5447 0.5760 1.0000\n O O6 1.0000 0.8067 0.2878 0.8492 1.0000\n O O7 1.0000 0.5563 0.1767 0.9810 1.0000\n O O8 1.0000 0.0020 0.9111 0.2488 1.0000\n O O9 1.0000 0.7090 0.9838 0.1667 1.0000\n O O10 1.0000 0.8492 0.7301 0.4305 1.0000\n O O11 1.0000 0.5169 0.4543 0.7602 1.0000\n O O12 1.0000 0.0169 0.5457 0.7398 1.0000\n O O13 1.0000 0.9382 0.1794 0.0345 1.0000\n O O14 1.0000 0.4382 0.8206 0.4655 1.0000\n O O15 1.0000 0.3492 0.2699 0.0695 1.0000\n O O16 1.0000 0.2090 0.0162 0.3333 1.0000\n O O17 1.0000 0.0563 0.8233 0.5190 1.0000\n O O18 1.0000 0.5020 0.0889 0.2512 1.0000\n O O19 1.0000 0.3067 0.7122 0.6508 1.0000\n O O20 1.0000 0.1198 0.4553 0.9240 1.0000\n O O21 1.0000 0.8396 0.5242 0.8942 1.0000\n O O22 1.0000 0.5917 0.8006 0.6155 1.0000\n O O23 1.0000 0.9192 0.0888 0.3361 1.0000\n O O24 1.0000 0.6435 0.3499 0.0661 1.0000\n O O25 1.0000 0.3565 0.6501 0.9339 1.0000\n O O26 1.0000 0.0808 0.9112 0.6639 1.0000\n O O27 1.0000 0.4083 0.1994 0.3845 1.0000\n O O28 1.0000 0.1604 0.4758 0.1058 1.0000\n O O29 1.0000 0.8802 0.5447 0.0760 1.0000\n O O30 1.0000 0.6933 0.2878 0.3492 1.0000\n O O31 1.0000 0.4980 0.9111 0.7488 1.0000\n O O32 1.0000 0.9437 0.1767 0.4810 1.0000\n O O33 1.0000 0.7910 0.9838 0.6667 1.0000\n O O34 1.0000 0.6508 0.7301 0.9305 1.0000\n O O35 1.0000 0.5618 0.1794 0.5345 1.0000\n O O36 1.0000 0.0618 0.8206 0.9655 1.0000\n O O37 1.0000 0.9831 0.4543 0.2602 1.0000\n O O38 1.0000 0.4831 0.5457 0.2398 1.0000\n O O39 1.0000 0.1508 0.2699 0.5695 1.0000\n O O40 1.0000 0.2910 0.0162 0.8333 1.0000\n O O41 1.0000 0.9980 0.0889 0.7512 1.0000\n O O42 1.0000 0.4437 0.8233 0.0190 1.0000\n O O43 1.0000 0.1933 0.7122 0.1508 1.0000\n O O44 1.0000 0.3802 0.4553 0.4240 1.0000\n O O45 1.0000 0.5808 0.0888 0.8361 1.0000\n O O46 1.0000 0.6604 0.5242 0.3942 1.0000\n O O47 1.0000 0.9083 0.8006 0.1155 1.0000\n O O48 1.0000 0.8565 0.3499 0.5661 1.0000\n Ti Ti1 1.0000 0.3466 0.6005 0.6576 1.0000\n" + }, + { + "action_prompt": "Insert Db between atoms at indices 34 and 26 that are 0.6700 Å from 34 in the cif file.", + "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.4912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2498 0.9822 0.3017 1\n Li Li1 1 0.7502 0.9822 0.3017 1\n Li Li2 1 0.2504 0.3012 0.7161 1\n Li Li3 1 0.7496 0.3012 0.7161 1\n Li Li4 1 0.7496 0.7154 0.9835 1\n Li Li5 1 0.2504 0.7154 0.9835 1\n Mn Mn6 1 0.0000 0.3595 0.0120 1\n Mn Mn7 1 0.5000 0.3606 0.0119 1\n Mn Mn8 1 0.0000 0.0119 0.6288 1\n Mn Mn9 1 0.5000 0.0121 0.6276 1\n Mn Mn10 1 0.0000 0.6286 0.3592 1\n Fe Fe11 1 0.5000 0.6335 0.3596 1\n B B12 1 0.0000 0.0003 0.9998 1\n B B13 1 0.5000 0.9975 0.0001 1\n B B14 1 0.2518 0.6666 0.6659 1\n B B15 1 0.7482 0.6666 0.6659 1\n B B16 1 0.2513 0.3345 0.3336 1\n B B17 1 0.7487 0.3345 0.3336 1\n O O18 1 0.5000 0.9160 0.1946 1\n O O19 1 0.0000 0.9226 0.1931 1\n O O20 1 0.2541 0.5805 0.5582 1\n O O21 1 0.7459 0.5805 0.5582 1\n O O22 1 0.0000 0.1939 0.8842 1\n O O23 1 0.5000 0.1911 0.8882 1\n O O24 1 0.2499 0.8600 0.5801 1\n O O25 1 0.7501 0.8600 0.5801 1\n O O26 1 0.2501 0.5593 0.8592 1\n O O27 1 0.7499 0.5593 0.8592 1\n O O28 1 0.2503 0.2518 0.2221 1\n O O29 1 0.7497 0.2518 0.2221 1\n O O30 1 0.0000 0.8845 0.9220 1\n O O31 1 0.5000 0.8841 0.9200 1\n O O32 1 0.2525 0.5279 0.2522 1\n O O33 1 0.7475 0.5279 0.2522 1\n O O34 1 0.7495 0.2224 0.5270 1\n O O35 1 0.2505 0.2224 0.5270 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O18Db\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O18 Db1\"\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2498 0.9822 0.3017 1.0000\n Li Li2 1.0000 0.7502 0.9822 0.3017 1.0000\n Li Li3 1.0000 0.2504 0.3012 0.7161 1.0000\n Li Li4 1.0000 0.7496 0.3012 0.7161 1.0000\n Li Li5 1.0000 0.7496 0.7154 0.9835 1.0000\n Li Li6 1.0000 0.2504 0.7154 0.9835 1.0000\n Mn Mn1 1.0000 0.0000 0.3595 0.0120 1.0000\n Mn Mn2 1.0000 0.5000 0.3606 0.0119 1.0000\n Mn Mn3 1.0000 0.0000 0.0119 0.6288 1.0000\n Mn Mn4 1.0000 0.5000 0.0121 0.6276 1.0000\n Mn Mn5 1.0000 0.0000 0.6286 0.3592 1.0000\n Fe Fe1 1.0000 0.5000 0.6335 0.3596 1.0000\n B B1 1.0000 0.0000 0.0003 0.9998 1.0000\n B B2 1.0000 0.5000 0.9975 0.0001 1.0000\n B B3 1.0000 0.2518 0.6666 0.6659 1.0000\n B B4 1.0000 0.7482 0.6666 0.6659 1.0000\n B B5 1.0000 0.2513 0.3345 0.3336 1.0000\n B B6 1.0000 0.7487 0.3345 0.3336 1.0000\n O O1 1.0000 0.5000 0.9160 0.1946 1.0000\n O O2 1.0000 0.0000 0.9226 0.1931 1.0000\n O O3 1.0000 0.2541 0.5805 0.5582 1.0000\n O O4 1.0000 0.7459 0.5805 0.5582 1.0000\n O O5 1.0000 0.0000 0.1939 0.8842 1.0000\n O O6 1.0000 0.5000 0.1911 0.8882 1.0000\n O O7 1.0000 0.2499 0.8600 0.5801 1.0000\n O O8 1.0000 0.7501 0.8600 0.5801 1.0000\n O O9 1.0000 0.2501 0.5593 0.8592 1.0000\n O O10 1.0000 0.7499 0.5593 0.8592 1.0000\n O O11 1.0000 0.2503 0.2518 0.2221 1.0000\n O O12 1.0000 0.7497 0.2518 0.2221 1.0000\n O O13 1.0000 0.0000 0.8845 0.9220 1.0000\n O O14 1.0000 0.5000 0.8841 0.9200 1.0000\n O O15 1.0000 0.2525 0.5279 0.2522 1.0000\n O O16 1.0000 0.7475 0.5279 0.2522 1.0000\n O O17 1.0000 0.7495 0.2224 0.5270 1.0000\n O O18 1.0000 0.2505 0.2224 0.5270 1.0000\n Db Db1 1.0000 0.6910 0.2618 0.5659 1.0000\n" + }, + { + "action_prompt": "Insert Md between atoms at indices 1 and 7 that are 4.3200 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn3OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF5\n_chemical_formula_sum 'Mn6 O2 F10'\n_cell_volume 232.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.3690 0.3042 0.1616 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.3273 0.3189 0.6750 1\n Mn Mn4 1 0.6727 0.6811 0.3250 1\n Mn Mn5 1 0.6310 0.6958 0.8384 1\n O O6 1 0.6707 0.0170 0.1579 1\n O O7 1 0.3293 0.9830 0.8421 1\n F F8 1 0.0584 0.6192 0.1618 1\n F F9 1 0.6986 0.3185 0.4921 1\n F F10 1 0.7589 0.7723 0.5394 1\n F F11 1 0.1075 0.0937 0.1994 1\n F F12 1 0.4328 0.4338 0.8660 1\n F F13 1 0.5672 0.5662 0.1340 1\n F F14 1 0.8925 0.9063 0.8006 1\n F F15 1 0.2411 0.2277 0.4606 1\n F F16 1 0.3014 0.6815 0.5079 1\n F F17 1 0.9416 0.3808 0.8382 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6O2F10Md\n_chemical_formula_sum \"Mn6 O2 F10 Md1\"\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.3690 0.3042 0.1616 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.3273 0.3189 0.6750 1.0000\n Mn Mn5 1.0000 0.6727 0.6811 0.3250 1.0000\n Mn Mn6 1.0000 0.6310 0.6958 0.8384 1.0000\n O O1 1.0000 0.6707 0.0170 0.1579 1.0000\n O O2 1.0000 0.3293 0.9830 0.8421 1.0000\n F F1 1.0000 0.0584 0.6192 0.1618 1.0000\n F F2 1.0000 0.6986 0.3185 0.4921 1.0000\n F F3 1.0000 0.7589 0.7723 0.5394 1.0000\n F F4 1.0000 0.1075 0.0937 0.1994 1.0000\n F F5 1.0000 0.4328 0.4338 0.8660 1.0000\n F F6 1.0000 0.5672 0.5662 0.1340 1.0000\n F F7 1.0000 0.8925 0.9063 0.8006 1.0000\n F F8 1.0000 0.2411 0.2277 0.4606 1.0000\n F F9 1.0000 0.3014 0.6815 0.5079 1.0000\n F F10 1.0000 0.9416 0.3808 0.8382 1.0000\n Md Md1 1.0000 0.3459 0.6998 0.5582 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 33 and 26 that are 2.5000 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Mn3Fe(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3Fe(BO3)4\n_chemical_formula_sum 'Li8 Mn6 Fe2 B8 O24'\n_cell_volume 508.6098\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8495 0.0621 0.3899 1\n Li Li1 1 0.1504 0.4361 0.1099 1\n Li Li2 1 0.6504 0.1870 0.8595 1\n Li Li3 1 0.3480 0.3127 0.6396 1\n Li Li4 1 0.6508 0.6870 0.3586 1\n Li Li5 1 0.3504 0.8128 0.1419 1\n Li Li6 1 0.8488 0.5631 0.8914 1\n Li Li7 1 0.1509 0.9386 0.6082 1\n Mn Mn8 1 0.6674 0.2728 0.0411 1\n Mn Mn9 1 0.1671 0.0247 0.7899 1\n Mn Mn10 1 0.1671 0.5229 0.2910 1\n Mn Mn11 1 0.8327 0.4756 0.7105 1\n Mn Mn12 1 0.6657 0.7734 0.5399 1\n Mn Mn13 1 0.3326 0.7244 0.9603 1\n Fe Fe14 1 0.3389 0.2256 0.4603 1\n Fe Fe15 1 0.8292 0.9755 0.2112 1\n B B16 1 0.3291 0.0356 0.2974 1\n B B17 1 0.8295 0.2872 0.5465 1\n B B18 1 0.6704 0.4642 0.2025 1\n B B19 1 0.1697 0.2148 0.9522 1\n B B20 1 0.8318 0.7850 0.0491 1\n B B21 1 0.3301 0.5353 0.7980 1\n B B22 1 0.1701 0.7141 0.4522 1\n B B23 1 0.6692 0.9656 0.7017 1\n O O24 1 0.5911 0.0159 0.3084 1\n O O25 1 0.1866 0.1667 0.3464 1\n O O26 1 0.7075 0.1736 0.4890 1\n O O27 1 0.2869 0.3331 0.0086 1\n O O28 1 0.7858 0.0833 0.7583 1\n O O29 1 0.8191 0.3272 0.1571 1\n O O30 1 0.3194 0.0794 0.9061 1\n O O31 1 0.0894 0.2631 0.5582 1\n O O32 1 0.4108 0.4859 0.1891 1\n O O33 1 0.9100 0.2362 0.9387 1\n O O34 1 0.6821 0.4194 0.5941 1\n O O35 1 0.2145 0.4172 0.7410 1\n O O36 1 0.7881 0.5825 0.2588 1\n O O37 1 0.3201 0.5776 0.4067 1\n O O38 1 0.0919 0.7636 0.0622 1\n O O39 1 0.5897 0.5146 0.8120 1\n O O40 1 0.9100 0.7363 0.4383 1\n O O41 1 0.6828 0.9184 0.0958 1\n O O42 1 0.1792 0.6701 0.8437 1\n O O43 1 0.2063 0.9216 0.2409 1\n O O44 1 0.7134 0.6690 0.9921 1\n O O45 1 0.2863 0.8325 0.5086 1\n O O46 1 0.8195 0.8305 0.6556 1\n O O47 1 0.4096 0.9864 0.6878 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn6Fe2B8O24Na\n_chemical_formula_sum \"Li8 Mn6 Fe2 B8 O24 Na1\"\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8495 0.0621 0.3899 1.0000\n Li Li2 1.0000 0.1504 0.4361 0.1099 1.0000\n Li Li3 1.0000 0.6504 0.1870 0.8595 1.0000\n Li Li4 1.0000 0.3480 0.3127 0.6396 1.0000\n Li Li5 1.0000 0.6508 0.6870 0.3586 1.0000\n Li Li6 1.0000 0.3504 0.8128 0.1419 1.0000\n Li Li7 1.0000 0.8488 0.5631 0.8914 1.0000\n Li Li8 1.0000 0.1509 0.9386 0.6082 1.0000\n Mn Mn1 1.0000 0.6674 0.2728 0.0411 1.0000\n Mn Mn2 1.0000 0.1671 0.0247 0.7899 1.0000\n Mn Mn3 1.0000 0.1671 0.5229 0.2910 1.0000\n Mn Mn4 1.0000 0.8327 0.4756 0.7105 1.0000\n Mn Mn5 1.0000 0.6657 0.7734 0.5399 1.0000\n Mn Mn6 1.0000 0.3326 0.7244 0.9603 1.0000\n Fe Fe1 1.0000 0.3389 0.2256 0.4603 1.0000\n Fe Fe2 1.0000 0.8292 0.9755 0.2112 1.0000\n B B1 1.0000 0.3291 0.0356 0.2974 1.0000\n B B2 1.0000 0.8295 0.2872 0.5465 1.0000\n B B3 1.0000 0.6704 0.4642 0.2025 1.0000\n B B4 1.0000 0.1697 0.2148 0.9522 1.0000\n B B5 1.0000 0.8318 0.7850 0.0491 1.0000\n B B6 1.0000 0.3301 0.5353 0.7980 1.0000\n B B7 1.0000 0.1701 0.7141 0.4522 1.0000\n B B8 1.0000 0.6692 0.9656 0.7017 1.0000\n O O1 1.0000 0.5911 0.0159 0.3084 1.0000\n O O2 1.0000 0.1866 0.1667 0.3464 1.0000\n O O3 1.0000 0.7075 0.1736 0.4890 1.0000\n O O4 1.0000 0.2869 0.3331 0.0086 1.0000\n O O5 1.0000 0.7858 0.0833 0.7583 1.0000\n O O6 1.0000 0.8191 0.3272 0.1571 1.0000\n O O7 1.0000 0.3194 0.0794 0.9061 1.0000\n O O8 1.0000 0.0894 0.2631 0.5582 1.0000\n O O9 1.0000 0.4108 0.4859 0.1891 1.0000\n O O10 1.0000 0.9100 0.2362 0.9387 1.0000\n O O11 1.0000 0.6821 0.4194 0.5941 1.0000\n O O12 1.0000 0.2145 0.4172 0.7410 1.0000\n O O13 1.0000 0.7881 0.5825 0.2588 1.0000\n O O14 1.0000 0.3201 0.5776 0.4067 1.0000\n O O15 1.0000 0.0919 0.7636 0.0622 1.0000\n O O16 1.0000 0.5897 0.5146 0.8120 1.0000\n O O17 1.0000 0.9100 0.7363 0.4383 1.0000\n O O18 1.0000 0.6828 0.9184 0.0958 1.0000\n O O19 1.0000 0.1792 0.6701 0.8437 1.0000\n O O20 1.0000 0.2063 0.9216 0.2409 1.0000\n O O21 1.0000 0.7134 0.6690 0.9921 1.0000\n O O22 1.0000 0.2863 0.8325 0.5086 1.0000\n O O23 1.0000 0.8195 0.8305 0.6556 1.0000\n O O24 1.0000 0.4096 0.9864 0.6878 1.0000\n Na Na1 1.0000 0.8423 0.2152 0.7884 1.0000\n" + }, + { + "action_prompt": "Insert Np between atoms at indices 19 and 3 that are 3.3300 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe4O5F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4O5F3\n_chemical_formula_sum 'Fe8 O10 F6'\n_cell_volume 272.2536\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.5000 0.0000 1\n Fe Fe1 1 0.7448 0.2552 0.0000 1\n Fe Fe2 1 0.2552 0.7448 0.0000 1\n Fe Fe3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.6343 0.6343 0.5285 1\n Fe Fe5 1 0.3657 0.3657 0.4715 1\n Fe Fe6 1 0.1274 0.1274 0.5658 1\n Fe Fe7 1 0.8726 0.8726 0.4342 1\n O O8 1 0.0745 0.5732 0.2842 1\n O O9 1 0.5732 0.0745 0.2842 1\n O O10 1 0.7042 0.7042 0.1973 1\n O O11 1 0.9525 0.9525 0.1753 1\n O O12 1 0.4504 0.4504 0.1821 1\n O O13 1 0.0475 0.0475 0.8247 1\n O O14 1 0.5496 0.5496 0.8179 1\n O O15 1 0.2958 0.2958 0.8027 1\n O O16 1 0.4268 0.9255 0.7158 1\n O O17 1 0.9255 0.4268 0.7158 1\n F F18 1 0.8295 0.3270 0.3279 1\n F F19 1 0.3270 0.8295 0.3279 1\n F F20 1 0.1968 0.1968 0.2130 1\n F F21 1 0.8032 0.8032 0.7870 1\n F F22 1 0.6730 0.1705 0.6721 1\n F F23 1 0.1705 0.6730 0.6721 1\n", + "output": "data_image0\n_chemical_formula_structural Fe8O10F6Np\n_chemical_formula_sum \"Fe8 O10 F6 Np1\"\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.7448 0.2552 0.0000 1.0000\n Fe Fe3 1.0000 0.2552 0.7448 0.0000 1.0000\n Fe Fe4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe5 1.0000 0.6343 0.6343 0.5285 1.0000\n Fe Fe6 1.0000 0.3657 0.3657 0.4715 1.0000\n Fe Fe7 1.0000 0.1274 0.1274 0.5658 1.0000\n Fe Fe8 1.0000 0.8726 0.8726 0.4342 1.0000\n O O1 1.0000 0.0745 0.5732 0.2842 1.0000\n O O2 1.0000 0.5732 0.0745 0.2842 1.0000\n O O3 1.0000 0.7042 0.7042 0.1973 1.0000\n O O4 1.0000 0.9525 0.9525 0.1753 1.0000\n O O5 1.0000 0.4504 0.4504 0.1821 1.0000\n O O6 1.0000 0.0475 0.0475 0.8247 1.0000\n O O7 1.0000 0.5496 0.5496 0.8179 1.0000\n O O8 1.0000 0.2958 0.2958 0.8027 1.0000\n O O9 1.0000 0.4268 0.9255 0.7158 1.0000\n O O10 1.0000 0.9255 0.4268 0.7158 1.0000\n F F1 1.0000 0.8295 0.3270 0.3279 1.0000\n F F2 1.0000 0.3270 0.8295 0.3279 1.0000\n F F3 1.0000 0.1968 0.1968 0.2130 1.0000\n F F4 1.0000 0.8032 0.8032 0.7870 1.0000\n F F5 1.0000 0.6730 0.1705 0.6721 1.0000\n F F6 1.0000 0.1705 0.6730 0.6721 1.0000\n Np Np1 1.0000 0.4079 0.4416 0.1746 1.0000\n" + }, + { + "action_prompt": "Insert Hg between atoms at indices 35 and 50 that are 2.6500 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Fe3P4(HO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3P4(HO8)2\n_chemical_formula_sum 'Li8 Fe6 P8 H4 O32'\n_cell_volume 685.3910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3458 0.4189 0.0339 1\n Li Li1 1 0.9798 0.2830 0.3114 1\n Li Li2 1 0.1542 0.9189 0.0339 1\n Li Li3 1 0.5202 0.7830 0.3114 1\n Li Li4 1 0.4798 0.2170 0.6886 1\n Li Li5 1 0.8458 0.0811 0.9661 1\n Li Li6 1 0.0202 0.7170 0.6886 1\n Li Li7 1 0.6542 0.5811 0.9661 1\n Fe Fe8 1 0.6326 0.3937 0.3760 1\n Fe Fe9 1 0.1326 0.1063 0.6240 1\n Fe Fe10 1 0.0000 0.5000 0.5000 1\n Fe Fe11 1 0.8674 0.8937 0.3760 1\n Fe Fe12 1 0.3674 0.6063 0.6240 1\n Fe Fe13 1 0.5000 0.0000 0.5000 1\n P P14 1 0.6848 0.1904 0.1700 1\n P P15 1 0.8152 0.6904 0.1700 1\n P P16 1 0.3160 0.4346 0.3804 1\n P P17 1 0.8160 0.0654 0.6196 1\n P P18 1 0.1840 0.9346 0.3804 1\n P P19 1 0.6840 0.5654 0.6196 1\n P P20 1 0.1848 0.3096 0.8300 1\n P P21 1 0.3152 0.8096 0.8300 1\n H H22 1 0.1958 0.1396 0.1115 1\n H H23 1 0.3042 0.6396 0.1115 1\n H H24 1 0.6958 0.3604 0.8885 1\n H H25 1 0.8042 0.8604 0.8885 1\n O O26 1 0.1892 0.2928 0.0055 1\n O O27 1 0.2001 0.9942 0.1948 1\n O O28 1 0.8381 0.1579 0.2381 1\n O O29 1 0.5888 0.0374 0.2759 1\n O O30 1 0.6269 0.3620 0.1625 1\n O O31 1 0.3108 0.7928 0.0055 1\n O O32 1 0.2999 0.4942 0.1948 1\n O O33 1 0.1345 0.0892 0.4062 1\n O O34 1 0.6619 0.6579 0.2381 1\n O O35 1 0.9112 0.5374 0.2759 1\n O O36 1 0.6714 0.1303 0.5369 1\n O O37 1 0.8731 0.8620 0.1625 1\n O O38 1 0.4244 0.2857 0.4460 1\n O O39 1 0.9244 0.2143 0.5540 1\n O O40 1 0.1714 0.3697 0.4631 1\n O O41 1 0.3655 0.5892 0.4062 1\n O O42 1 0.6345 0.4108 0.5938 1\n O O43 1 0.8286 0.6303 0.5369 1\n O O44 1 0.0756 0.7857 0.4460 1\n O O45 1 0.5756 0.7143 0.5540 1\n O O46 1 0.1269 0.1380 0.8375 1\n O O47 1 0.3286 0.8697 0.4631 1\n O O48 1 0.0888 0.4626 0.7241 1\n O O49 1 0.3381 0.3421 0.7619 1\n O O50 1 0.8655 0.9108 0.5938 1\n O O51 1 0.7001 0.5058 0.8052 1\n O O52 1 0.6892 0.2072 0.9945 1\n O O53 1 0.3731 0.6380 0.8375 1\n O O54 1 0.4112 0.9626 0.7241 1\n O O55 1 0.1619 0.8421 0.7619 1\n O O56 1 0.7999 0.0058 0.8052 1\n O O57 1 0.8108 0.7072 0.9945 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Fe6P8H4O32Hg\n_chemical_formula_sum \"Li8 Fe6 P8 H4 O32 Hg1\"\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3458 0.4189 0.0339 1.0000\n Li Li2 1.0000 0.9798 0.2830 0.3114 1.0000\n Li Li3 1.0000 0.1542 0.9189 0.0339 1.0000\n Li Li4 1.0000 0.5202 0.7830 0.3114 1.0000\n Li Li5 1.0000 0.4798 0.2170 0.6886 1.0000\n Li Li6 1.0000 0.8458 0.0811 0.9661 1.0000\n Li Li7 1.0000 0.0202 0.7170 0.6886 1.0000\n Li Li8 1.0000 0.6542 0.5811 0.9661 1.0000\n Fe Fe1 1.0000 0.6326 0.3937 0.3760 1.0000\n Fe Fe2 1.0000 0.1326 0.1063 0.6240 1.0000\n Fe Fe3 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe4 1.0000 0.8674 0.8937 0.3760 1.0000\n Fe Fe5 1.0000 0.3674 0.6063 0.6240 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.6848 0.1904 0.1700 1.0000\n P P2 1.0000 0.8152 0.6904 0.1700 1.0000\n P P3 1.0000 0.3160 0.4346 0.3804 1.0000\n P P4 1.0000 0.8160 0.0654 0.6196 1.0000\n P P5 1.0000 0.1840 0.9346 0.3804 1.0000\n P P6 1.0000 0.6840 0.5654 0.6196 1.0000\n P P7 1.0000 0.1848 0.3096 0.8300 1.0000\n P P8 1.0000 0.3152 0.8096 0.8300 1.0000\n H H1 1.0000 0.1958 0.1396 0.1115 1.0000\n H H2 1.0000 0.3042 0.6396 0.1115 1.0000\n H H3 1.0000 0.6958 0.3604 0.8885 1.0000\n H H4 1.0000 0.8042 0.8604 0.8885 1.0000\n O O1 1.0000 0.1892 0.2928 0.0055 1.0000\n O O2 1.0000 0.2001 0.9942 0.1948 1.0000\n O O3 1.0000 0.8381 0.1579 0.2381 1.0000\n O O4 1.0000 0.5888 0.0374 0.2759 1.0000\n O O5 1.0000 0.6269 0.3620 0.1625 1.0000\n O O6 1.0000 0.3108 0.7928 0.0055 1.0000\n O O7 1.0000 0.2999 0.4942 0.1948 1.0000\n O O8 1.0000 0.1345 0.0892 0.4062 1.0000\n O O9 1.0000 0.6619 0.6579 0.2381 1.0000\n O O10 1.0000 0.9112 0.5374 0.2759 1.0000\n O O11 1.0000 0.6714 0.1303 0.5369 1.0000\n O O12 1.0000 0.8731 0.8620 0.1625 1.0000\n O O13 1.0000 0.4244 0.2857 0.4460 1.0000\n O O14 1.0000 0.9244 0.2143 0.5540 1.0000\n O O15 1.0000 0.1714 0.3697 0.4631 1.0000\n O O16 1.0000 0.3655 0.5892 0.4062 1.0000\n O O17 1.0000 0.6345 0.4108 0.5938 1.0000\n O O18 1.0000 0.8286 0.6303 0.5369 1.0000\n O O19 1.0000 0.0756 0.7857 0.4460 1.0000\n O O20 1.0000 0.5756 0.7143 0.5540 1.0000\n O O21 1.0000 0.1269 0.1380 0.8375 1.0000\n O O22 1.0000 0.3286 0.8697 0.4631 1.0000\n O O23 1.0000 0.0888 0.4626 0.7241 1.0000\n O O24 1.0000 0.3381 0.3421 0.7619 1.0000\n O O25 1.0000 0.8655 0.9108 0.5938 1.0000\n O O26 1.0000 0.7001 0.5058 0.8052 1.0000\n O O27 1.0000 0.6892 0.2072 0.9945 1.0000\n O O28 1.0000 0.3731 0.6380 0.8375 1.0000\n O O29 1.0000 0.4112 0.9626 0.7241 1.0000\n O O30 1.0000 0.1619 0.8421 0.7619 1.0000\n O O31 1.0000 0.7999 0.0058 0.8052 1.0000\n O O32 1.0000 0.8108 0.7072 0.9945 1.0000\n Hg Hg1 1.0000 0.8883 0.7250 0.4356 1.0000\n" + }, + { + "action_prompt": "Insert Pd between atoms at indices 25 and 7 that are 0.4800 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Li5Cu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cu(PO4)2\n_chemical_formula_sum 'Li10 Cu2 P4 O16'\n_cell_volume 330.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8448 0.0000 0.7552 1\n Li Li1 1 0.6735 0.7549 0.5051 1\n Li Li2 1 0.6717 0.7519 0.0036 1\n Li Li3 1 0.3277 0.7467 0.7545 1\n Li Li4 1 0.3265 0.7498 0.2547 1\n Li Li5 1 0.1550 0.4996 0.0036 1\n Li Li6 1 0.1563 0.5002 0.5052 1\n Li Li7 1 0.3269 0.2505 0.2550 1\n Li Li8 1 0.3263 0.2532 0.7540 1\n Li Li9 1 0.6739 0.2465 0.5060 1\n Cu Cu10 1 0.8258 0.0022 0.2537 1\n Cu Cu11 1 0.6647 0.2444 0.0026 1\n P P12 1 0.1781 0.9957 0.9980 1\n P P13 1 0.1787 0.9999 0.5032 1\n P P14 1 0.8263 0.5018 0.7475 1\n P P15 1 0.8283 0.5029 0.2531 1\n O O16 1 0.1933 0.0000 0.3464 1\n O O17 1 0.9011 0.0001 0.5519 1\n O O18 1 0.1863 0.0001 0.8419 1\n O O19 1 0.8988 0.9842 0.0439 1\n O O20 1 0.3141 0.7931 0.5557 1\n O O21 1 0.3178 0.7927 0.0518 1\n O O22 1 0.6875 0.7052 0.8021 1\n O O23 1 0.6823 0.7033 0.3076 1\n O O24 1 0.8270 0.5096 0.0965 1\n O O25 1 0.1038 0.5010 0.3032 1\n O O26 1 0.8226 0.5038 0.5912 1\n O O27 1 0.1015 0.4999 0.7999 1\n O O28 1 0.6841 0.3008 0.3061 1\n O O29 1 0.6867 0.2925 0.7937 1\n O O30 1 0.3134 0.2067 0.5551 1\n O O31 1 0.2951 0.2070 0.0554 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Cu2P4O16Pd\n_chemical_formula_sum \"Li10 Cu2 P4 O16 Pd1\"\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8448 0.0000 0.7552 1.0000\n Li Li2 1.0000 0.6735 0.7549 0.5051 1.0000\n Li Li3 1.0000 0.6717 0.7519 0.0036 1.0000\n Li Li4 1.0000 0.3277 0.7467 0.7545 1.0000\n Li Li5 1.0000 0.3265 0.7498 0.2547 1.0000\n Li Li6 1.0000 0.1550 0.4996 0.0036 1.0000\n Li Li7 1.0000 0.1563 0.5002 0.5052 1.0000\n Li Li8 1.0000 0.3269 0.2505 0.2550 1.0000\n Li Li9 1.0000 0.3263 0.2532 0.7540 1.0000\n Li Li10 1.0000 0.6739 0.2465 0.5060 1.0000\n Cu Cu1 1.0000 0.8258 0.0022 0.2537 1.0000\n Cu Cu2 1.0000 0.6647 0.2444 0.0026 1.0000\n P P1 1.0000 0.1781 0.9957 0.9980 1.0000\n P P2 1.0000 0.1787 0.9999 0.5032 1.0000\n P P3 1.0000 0.8263 0.5018 0.7475 1.0000\n P P4 1.0000 0.8283 0.5029 0.2531 1.0000\n O O1 1.0000 0.1933 0.0000 0.3464 1.0000\n O O2 1.0000 0.9011 0.0001 0.5519 1.0000\n O O3 1.0000 0.1863 0.0001 0.8419 1.0000\n O O4 1.0000 0.8988 0.9842 0.0439 1.0000\n O O5 1.0000 0.3141 0.7931 0.5557 1.0000\n O O6 1.0000 0.3178 0.7927 0.0518 1.0000\n O O7 1.0000 0.6875 0.7052 0.8021 1.0000\n O O8 1.0000 0.6823 0.7033 0.3076 1.0000\n O O9 1.0000 0.8270 0.5096 0.0965 1.0000\n O O10 1.0000 0.1038 0.5010 0.3032 1.0000\n O O11 1.0000 0.8226 0.5038 0.5912 1.0000\n O O12 1.0000 0.1015 0.4999 0.7999 1.0000\n O O13 1.0000 0.6841 0.3008 0.3061 1.0000\n O O14 1.0000 0.6867 0.2925 0.7937 1.0000\n O O15 1.0000 0.3134 0.2067 0.5551 1.0000\n O O16 1.0000 0.2951 0.2070 0.0554 1.0000\n Pd Pd1 1.0000 0.1571 0.4411 0.2917 1.0000\n" + }, + { + "action_prompt": "Insert Pt between atoms at indices 26 and 13 that are 1.6000 Å from 26 in the cif file.", + "input": "# generated using pymatgen\ndata_Fe10O11F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe10O11F9\n_chemical_formula_sum 'Fe10 O11 F9'\n_cell_volume 342.7623\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0391 0.0141 0.9937 1\n Fe Fe1 1 0.0101 0.9857 0.8060 1\n Fe Fe2 1 0.0267 0.9836 0.6020 1\n Fe Fe3 1 0.9989 0.9583 0.4006 1\n Fe Fe4 1 0.9943 0.9534 0.1974 1\n Fe Fe5 1 0.5025 0.4803 0.9042 1\n Fe Fe6 1 0.4959 0.5232 0.5044 1\n Fe Fe7 1 0.4834 0.5218 0.6893 1\n Fe Fe8 1 0.5043 0.5402 0.3017 1\n Fe Fe9 1 0.4771 0.5191 0.1013 1\n O O10 1 0.2127 0.7963 0.8977 1\n O O11 1 0.1911 0.8134 0.7046 1\n O O12 1 0.1926 0.8072 0.5006 1\n O O13 1 0.1800 0.7982 0.2993 1\n O O14 1 0.1900 0.8135 0.0967 1\n O O15 1 0.7031 0.7055 0.6005 1\n O O16 1 0.6851 0.6920 0.4026 1\n O O17 1 0.6802 0.6903 0.1981 1\n O O18 1 0.3198 0.3154 0.0018 1\n O O19 1 0.3045 0.3052 0.5987 1\n O O20 1 0.8136 0.1949 0.8981 1\n F F21 1 0.7068 0.7017 0.9999 1\n F F22 1 0.6932 0.6867 0.7992 1\n F F23 1 0.3128 0.3071 0.7973 1\n F F24 1 0.2969 0.2985 0.3994 1\n F F25 1 0.2898 0.2987 0.2013 1\n F F26 1 0.8044 0.1974 0.4987 1\n F F27 1 0.7999 0.2025 0.7046 1\n F F28 1 0.8001 0.2020 0.1002 1\n F F29 1 0.7909 0.1939 0.3000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe10O11F9Pt\n_chemical_formula_sum \"Fe10 O11 F9 Pt1\"\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0391 0.0141 0.9937 1.0000\n Fe Fe2 1.0000 0.0101 0.9857 0.8060 1.0000\n Fe Fe3 1.0000 0.0267 0.9836 0.6020 1.0000\n Fe Fe4 1.0000 0.9989 0.9583 0.4006 1.0000\n Fe Fe5 1.0000 0.9943 0.9534 0.1974 1.0000\n Fe Fe6 1.0000 0.5025 0.4803 0.9042 1.0000\n Fe Fe7 1.0000 0.4959 0.5232 0.5044 1.0000\n Fe Fe8 1.0000 0.4834 0.5218 0.6893 1.0000\n Fe Fe9 1.0000 0.5043 0.5402 0.3017 1.0000\n Fe Fe10 1.0000 0.4771 0.5191 0.1013 1.0000\n O O1 1.0000 0.2127 0.7963 0.8977 1.0000\n O O2 1.0000 0.1911 0.8134 0.7046 1.0000\n O O3 1.0000 0.1926 0.8072 0.5006 1.0000\n O O4 1.0000 0.1800 0.7982 0.2993 1.0000\n O O5 1.0000 0.1900 0.8135 0.0967 1.0000\n O O6 1.0000 0.7031 0.7055 0.6005 1.0000\n O O7 1.0000 0.6851 0.6920 0.4026 1.0000\n O O8 1.0000 0.6802 0.6903 0.1981 1.0000\n O O9 1.0000 0.3198 0.3154 0.0018 1.0000\n O O10 1.0000 0.3045 0.3052 0.5987 1.0000\n O O11 1.0000 0.8136 0.1949 0.8981 1.0000\n F F1 1.0000 0.7068 0.7017 0.9999 1.0000\n F F2 1.0000 0.6932 0.6867 0.7992 1.0000\n F F3 1.0000 0.3128 0.3071 0.7973 1.0000\n F F4 1.0000 0.2969 0.2985 0.3994 1.0000\n F F5 1.0000 0.2898 0.2987 0.2013 1.0000\n F F6 1.0000 0.8044 0.1974 0.4987 1.0000\n F F7 1.0000 0.7999 0.2025 0.7046 1.0000\n F F8 1.0000 0.8001 0.2020 0.1002 1.0000\n F F9 1.0000 0.7909 0.1939 0.3000 1.0000\n Pt Pt1 1.0000 0.6084 0.3861 0.4361 1.0000\n" + }, + { + "action_prompt": "Insert Sb between atoms at indices 4 and 22 that are 3.8300 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca9La5Br33\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9La5Br33\n_chemical_formula_sum 'Ca18 La10 Br66'\n_cell_volume 2812.3276\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9107 0.2359 0.9274 1\n Ca Ca1 1 0.3176 0.0812 0.9711 1\n Ca Ca2 1 0.4794 0.0182 0.1940 1\n Ca Ca3 1 0.8673 0.2622 0.3343 1\n Ca Ca4 1 0.2365 0.1455 0.3822 1\n Ca Ca5 1 0.6876 0.4021 0.5428 1\n Ca Ca6 1 0.0687 0.2578 0.5605 1\n Ca Ca7 1 0.7637 0.3482 0.1197 1\n Ca Ca8 1 0.1325 0.2025 0.1529 1\n Ca Ca9 1 0.8675 0.7975 0.8471 1\n Ca Ca10 1 0.2363 0.6518 0.8803 1\n Ca Ca11 1 0.9313 0.7422 0.4395 1\n Ca Ca12 1 0.3124 0.5979 0.4572 1\n Ca Ca13 1 0.7635 0.8545 0.6178 1\n Ca Ca14 1 0.1327 0.7378 0.6657 1\n Ca Ca15 1 0.5206 0.9818 0.8060 1\n Ca Ca16 1 0.6824 0.9188 0.0289 1\n Ca Ca17 1 0.0893 0.7641 0.0726 1\n La La18 1 0.3785 0.0474 0.5844 1\n La La19 1 0.1740 0.1365 0.7628 1\n La La20 1 0.8626 0.3563 0.7354 1\n La La21 1 0.6323 0.4555 0.9301 1\n La La22 1 0.4664 0.5441 0.6840 1\n La La23 1 0.5336 0.4559 0.3160 1\n La La24 1 0.3677 0.5445 0.0699 1\n La La25 1 0.1374 0.6437 0.2646 1\n La La26 1 0.8260 0.8635 0.2372 1\n La La27 1 0.6215 0.9526 0.4156 1\n Br Br28 1 0.7673 0.1379 0.7909 1\n Br Br29 1 0.9334 0.1380 0.6698 1\n Br Br30 1 0.6295 0.1990 0.9163 1\n Br Br31 1 0.7346 0.0491 0.1934 1\n Br Br32 1 0.1491 0.9923 0.6346 1\n Br Br33 1 0.0481 0.0640 0.8752 1\n Br Br34 1 0.6575 0.1966 0.6212 1\n Br Br35 1 0.4464 0.1880 0.7375 1\n Br Br36 1 0.8154 0.2247 0.4827 1\n Br Br37 1 0.5993 0.1222 0.3311 1\n Br Br38 1 0.4696 0.1172 0.4645 1\n Br Br39 1 0.1493 0.0517 0.4862 1\n Br Br40 1 0.3565 0.2766 0.8893 1\n Br Br41 1 0.8839 0.1769 0.0579 1\n Br Br42 1 0.8291 0.4572 0.8598 1\n Br Br43 1 0.5583 0.1074 0.0701 1\n Br Br44 1 0.9597 0.4426 0.6261 1\n Br Br45 1 0.2532 0.0470 0.0938 1\n Br Br46 1 0.3955 0.3080 0.5851 1\n Br Br47 1 0.9724 0.3662 0.2202 1\n Br Br48 1 0.3414 0.1933 0.2652 1\n Br Br49 1 0.6607 0.3212 0.2336 1\n Br Br50 1 0.0403 0.1330 0.2759 1\n Br Br51 1 0.2331 0.3502 0.6978 1\n Br Br52 1 0.7108 0.5048 0.6850 1\n Br Br53 1 0.0915 0.3604 0.8263 1\n Br Br54 1 0.7554 0.4604 0.4152 1\n Br Br55 1 0.5896 0.5724 0.8210 1\n Br Br56 1 0.4419 0.3865 0.4302 1\n Br Br57 1 0.8137 0.7238 0.9749 1\n Br Br58 1 0.4588 0.6073 0.9539 1\n Br Br59 1 0.1170 0.3222 0.4357 1\n Br Br60 1 0.1390 0.5372 0.9770 1\n Br Br61 1 0.8610 0.4628 0.0230 1\n Br Br62 1 0.8830 0.6778 0.5643 1\n Br Br63 1 0.5412 0.3927 0.0461 1\n Br Br64 1 0.1863 0.2762 0.0251 1\n Br Br65 1 0.5581 0.6135 0.5698 1\n Br Br66 1 0.4104 0.4276 0.1790 1\n Br Br67 1 0.2446 0.5396 0.5848 1\n Br Br68 1 0.9085 0.6396 0.1737 1\n Br Br69 1 0.2892 0.4952 0.3150 1\n Br Br70 1 0.7669 0.6498 0.3022 1\n Br Br71 1 0.9597 0.8670 0.7241 1\n Br Br72 1 0.3393 0.6788 0.7664 1\n Br Br73 1 0.6586 0.8067 0.7348 1\n Br Br74 1 0.0276 0.6338 0.7798 1\n Br Br75 1 0.6045 0.6920 0.4149 1\n Br Br76 1 0.7468 0.9530 0.9062 1\n Br Br77 1 0.0403 0.5574 0.3739 1\n Br Br78 1 0.4417 0.8926 0.9299 1\n Br Br79 1 0.1709 0.5428 0.1402 1\n Br Br80 1 0.1161 0.8231 0.9421 1\n Br Br81 1 0.6435 0.7234 0.1107 1\n Br Br82 1 0.8507 0.9483 0.5138 1\n Br Br83 1 0.5304 0.8828 0.5355 1\n Br Br84 1 0.4007 0.8778 0.6689 1\n Br Br85 1 0.1846 0.7753 0.5173 1\n Br Br86 1 0.5536 0.8120 0.2625 1\n Br Br87 1 0.3425 0.8034 0.3788 1\n Br Br88 1 0.9519 0.9360 0.1248 1\n Br Br89 1 0.8509 0.0077 0.3654 1\n Br Br90 1 0.2654 0.9509 0.8066 1\n Br Br91 1 0.3705 0.8010 0.0837 1\n Br Br92 1 0.0666 0.8620 0.3302 1\n Br Br93 1 0.2327 0.8620 0.2091 1\n", + "output": "data_image0\n_chemical_formula_structural Ca18La10Br66Sb\n_chemical_formula_sum \"Ca18 La10 Br66 Sb1\"\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9107 0.2359 0.9274 1.0000\n Ca Ca2 1.0000 0.3176 0.0812 0.9711 1.0000\n Ca Ca3 1.0000 0.4794 0.0182 0.1940 1.0000\n Ca Ca4 1.0000 0.8673 0.2622 0.3343 1.0000\n Ca Ca5 1.0000 0.2365 0.1455 0.3822 1.0000\n Ca Ca6 1.0000 0.6876 0.4021 0.5428 1.0000\n Ca Ca7 1.0000 0.0687 0.2578 0.5605 1.0000\n Ca Ca8 1.0000 0.7637 0.3482 0.1197 1.0000\n Ca Ca9 1.0000 0.1325 0.2025 0.1529 1.0000\n Ca Ca10 1.0000 0.8675 0.7975 0.8471 1.0000\n Ca Ca11 1.0000 0.2363 0.6518 0.8803 1.0000\n Ca Ca12 1.0000 0.9313 0.7422 0.4395 1.0000\n Ca Ca13 1.0000 0.3124 0.5979 0.4572 1.0000\n Ca Ca14 1.0000 0.7635 0.8545 0.6178 1.0000\n Ca Ca15 1.0000 0.1327 0.7378 0.6657 1.0000\n Ca Ca16 1.0000 0.5206 0.9818 0.8060 1.0000\n Ca Ca17 1.0000 0.6824 0.9188 0.0289 1.0000\n Ca Ca18 1.0000 0.0893 0.7641 0.0726 1.0000\n La La1 1.0000 0.3785 0.0474 0.5844 1.0000\n La La2 1.0000 0.1740 0.1365 0.7628 1.0000\n La La3 1.0000 0.8626 0.3563 0.7354 1.0000\n La La4 1.0000 0.6323 0.4555 0.9301 1.0000\n La La5 1.0000 0.4664 0.5441 0.6840 1.0000\n La La6 1.0000 0.5336 0.4559 0.3160 1.0000\n La La7 1.0000 0.3677 0.5445 0.0699 1.0000\n La La8 1.0000 0.1374 0.6437 0.2646 1.0000\n La La9 1.0000 0.8260 0.8635 0.2372 1.0000\n La La10 1.0000 0.6215 0.9526 0.4156 1.0000\n Br Br1 1.0000 0.7673 0.1379 0.7909 1.0000\n Br Br2 1.0000 0.9334 0.1380 0.6698 1.0000\n Br Br3 1.0000 0.6295 0.1990 0.9163 1.0000\n Br Br4 1.0000 0.7346 0.0491 0.1934 1.0000\n Br Br5 1.0000 0.1491 0.9923 0.6346 1.0000\n Br Br6 1.0000 0.0481 0.0640 0.8752 1.0000\n Br Br7 1.0000 0.6575 0.1966 0.6212 1.0000\n Br Br8 1.0000 0.4464 0.1880 0.7375 1.0000\n Br Br9 1.0000 0.8154 0.2247 0.4827 1.0000\n Br Br10 1.0000 0.5993 0.1222 0.3311 1.0000\n Br Br11 1.0000 0.4696 0.1172 0.4645 1.0000\n Br Br12 1.0000 0.1493 0.0517 0.4862 1.0000\n Br Br13 1.0000 0.3565 0.2766 0.8893 1.0000\n Br Br14 1.0000 0.8839 0.1769 0.0579 1.0000\n Br Br15 1.0000 0.8291 0.4572 0.8598 1.0000\n Br Br16 1.0000 0.5583 0.1074 0.0701 1.0000\n Br Br17 1.0000 0.9597 0.4426 0.6261 1.0000\n Br Br18 1.0000 0.2532 0.0470 0.0938 1.0000\n Br Br19 1.0000 0.3955 0.3080 0.5851 1.0000\n Br Br20 1.0000 0.9724 0.3662 0.2202 1.0000\n Br Br21 1.0000 0.3414 0.1933 0.2652 1.0000\n Br Br22 1.0000 0.6607 0.3212 0.2336 1.0000\n Br Br23 1.0000 0.0403 0.1330 0.2759 1.0000\n Br Br24 1.0000 0.2331 0.3502 0.6978 1.0000\n Br Br25 1.0000 0.7108 0.5048 0.6850 1.0000\n Br Br26 1.0000 0.0915 0.3604 0.8263 1.0000\n Br Br27 1.0000 0.7554 0.4604 0.4152 1.0000\n Br Br28 1.0000 0.5896 0.5724 0.8210 1.0000\n Br Br29 1.0000 0.4419 0.3865 0.4302 1.0000\n Br Br30 1.0000 0.8137 0.7238 0.9749 1.0000\n Br Br31 1.0000 0.4588 0.6073 0.9539 1.0000\n Br Br32 1.0000 0.1170 0.3222 0.4357 1.0000\n Br Br33 1.0000 0.1390 0.5372 0.9770 1.0000\n Br Br34 1.0000 0.8610 0.4628 0.0230 1.0000\n Br Br35 1.0000 0.8830 0.6778 0.5643 1.0000\n Br Br36 1.0000 0.5412 0.3927 0.0461 1.0000\n Br Br37 1.0000 0.1863 0.2762 0.0251 1.0000\n Br Br38 1.0000 0.5581 0.6135 0.5698 1.0000\n Br Br39 1.0000 0.4104 0.4276 0.1790 1.0000\n Br Br40 1.0000 0.2446 0.5396 0.5848 1.0000\n Br Br41 1.0000 0.9085 0.6396 0.1737 1.0000\n Br Br42 1.0000 0.2892 0.4952 0.3150 1.0000\n Br Br43 1.0000 0.7669 0.6498 0.3022 1.0000\n Br Br44 1.0000 0.9597 0.8670 0.7241 1.0000\n Br Br45 1.0000 0.3393 0.6788 0.7664 1.0000\n Br Br46 1.0000 0.6586 0.8067 0.7348 1.0000\n Br Br47 1.0000 0.0276 0.6338 0.7798 1.0000\n Br Br48 1.0000 0.6045 0.6920 0.4149 1.0000\n Br Br49 1.0000 0.7468 0.9530 0.9062 1.0000\n Br Br50 1.0000 0.0403 0.5574 0.3739 1.0000\n Br Br51 1.0000 0.4417 0.8926 0.9299 1.0000\n Br Br52 1.0000 0.1709 0.5428 0.1402 1.0000\n Br Br53 1.0000 0.1161 0.8231 0.9421 1.0000\n Br Br54 1.0000 0.6435 0.7234 0.1107 1.0000\n Br Br55 1.0000 0.8507 0.9483 0.5138 1.0000\n Br Br56 1.0000 0.5304 0.8828 0.5355 1.0000\n Br Br57 1.0000 0.4007 0.8778 0.6689 1.0000\n Br Br58 1.0000 0.1846 0.7753 0.5173 1.0000\n Br Br59 1.0000 0.5536 0.8120 0.2625 1.0000\n Br Br60 1.0000 0.3425 0.8034 0.3788 1.0000\n Br Br61 1.0000 0.9519 0.9360 0.1248 1.0000\n Br Br62 1.0000 0.8509 0.0077 0.3654 1.0000\n Br Br63 1.0000 0.2654 0.9509 0.8066 1.0000\n Br Br64 1.0000 0.3705 0.8010 0.0837 1.0000\n Br Br65 1.0000 0.0666 0.8620 0.3302 1.0000\n Br Br66 1.0000 0.2327 0.8620 0.2091 1.0000\n Sb Sb1 1.0000 0.3611 0.3616 0.5458 1.0000\n" + }, + { + "action_prompt": "Insert Tm between atoms at indices 4 and 5 that are 9.1800 Å from 4 in the cif file.", + "input": "# generated using pymatgen\ndata_TaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSe2\n_chemical_formula_sum 'Ta4 Se8'\n_cell_volume 281.7553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.3733 1\n Ta Ta1 1 0.3333 0.6667 0.8733 1\n Ta Ta2 1 0.6667 0.3333 0.1221 1\n Ta Ta3 1 0.3333 0.6667 0.6221 1\n Se Se4 1 0.6667 0.3333 0.9352 1\n Se Se5 1 0.3333 0.6667 0.4352 1\n Se Se6 1 0.6667 0.3333 0.8114 1\n Se Se7 1 0.3333 0.6667 0.3114 1\n Se Se8 1 -0.0000 -0.0000 0.0602 1\n Se Se9 1 -0.0000 -0.0000 0.5602 1\n Se Se10 1 -0.0000 0.0000 0.1838 1\n Se Se11 1 -0.0000 -0.0000 0.6838 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Se8Tm\n_chemical_formula_sum \"Ta4 Se8 Tm1\"\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.3733 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.8733 1.0000\n Ta Ta3 1.0000 0.6667 0.3333 0.1221 1.0000\n Ta Ta4 1.0000 0.3333 0.6667 0.6221 1.0000\n Se Se1 1.0000 0.6667 0.3333 0.9352 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.4352 1.0000\n Se Se3 1.0000 0.6667 0.3333 0.8114 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.3114 1.0000\n Se Se5 1.0000 0.0000 0.0000 0.0602 1.0000\n Se Se6 1.0000 0.0000 0.0000 0.5602 1.0000\n Se Se7 1.0000 0.0000 0.0000 0.1838 1.0000\n Se Se8 1.0000 0.0000 0.0000 0.6838 1.0000\n Tm Tm1 1.0000 0.4417 0.5583 0.5978 1.0000\n" + }, + { + "action_prompt": "Insert Ir between atoms at indices 19 and 17 that are 3.0500 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4TiCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo3O8\n_chemical_formula_sum 'Li8 Ti2 Co6 O16'\n_cell_volume 294.4704\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 1.0000 0.5000 1\n Li Li2 1 0.2499 0.2503 0.2486 1\n Li Li3 1 0.7501 0.7497 0.7514 1\n Li Li4 1 0.2528 0.7527 0.7494 1\n Li Li5 1 0.7472 0.2473 0.2506 1\n Li Li6 1 0.0000 0.5000 0.0000 1\n Li Li7 1 0.5000 0.0000 0.5000 1\n Ti Ti8 1 0.0000 0.0000 1.0000 1\n Ti Ti9 1 0.5000 0.5000 0.5000 1\n Co Co10 1 0.2524 0.7507 0.2497 1\n Co Co11 1 0.7476 0.2493 0.7503 1\n Co Co12 1 0.5000 0.0000 0.0000 1\n Co Co13 1 0.2473 0.2511 0.7487 1\n Co Co14 1 0.7527 0.7489 0.2513 1\n Co Co15 1 0.0000 0.5000 0.5000 1\n O O16 1 0.0176 0.5196 0.2653 1\n O O17 1 0.5082 0.0214 0.7680 1\n O O18 1 0.4918 0.9786 0.2320 1\n O O19 1 0.9824 0.4804 0.7347 1\n O O20 1 0.2543 0.7749 0.9999 1\n O O21 1 0.7369 0.2633 0.5015 1\n O O22 1 0.2631 0.7367 0.4985 1\n O O23 1 0.7457 0.2251 0.0001 1\n O O24 1 0.2549 0.2666 0.5007 1\n O O25 1 0.7696 0.7582 0.0035 1\n O O26 1 0.4968 0.5042 0.2631 1\n O O27 1 0.9932 0.0050 0.7628 1\n O O28 1 0.2304 0.2418 0.9965 1\n O O29 1 0.7451 0.7334 0.4993 1\n O O30 1 0.0068 0.9950 0.2372 1\n O O31 1 0.5032 0.4958 0.7369 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti2Co6O16Ir\n_chemical_formula_sum \"Li8 Ti2 Co6 O16 Ir1\"\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 1e-06 1.0000\n Li Li2 1.0000 0.0000 1.0000 0.5000 1.0000\n Li Li3 1.0000 0.2499 0.2503 0.2486 1.0000\n Li Li4 1.0000 0.7501 0.7497 0.7514 1.0000\n Li Li5 1.0000 0.2528 0.7527 0.7494 1.0000\n Li Li6 1.0000 0.7472 0.2473 0.2506 1.0000\n Li Li7 1.0000 0.0000 0.5000 3e-06 1.0000\n Li Li8 1.0000 0.5000 0.0000 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 1.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.2524 0.7507 0.2497 1.0000\n Co Co2 1.0000 0.7476 0.2493 0.7503 1.0000\n Co Co3 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co4 1.0000 0.2473 0.2511 0.7487 1.0000\n Co Co5 1.0000 0.7527 0.7489 0.2513 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.0176 0.5196 0.2653 1.0000\n O O2 1.0000 0.5082 0.0214 0.7680 1.0000\n O O3 1.0000 0.4918 0.9786 0.2320 1.0000\n O O4 1.0000 0.9824 0.4804 0.7347 1.0000\n O O5 1.0000 0.2543 0.7749 0.9999 1.0000\n O O6 1.0000 0.7369 0.2633 0.5015 1.0000\n O O7 1.0000 0.2631 0.7367 0.4985 1.0000\n O O8 1.0000 0.7457 0.2251 0.0001 1.0000\n O O9 1.0000 0.2549 0.2666 0.5007 1.0000\n O O10 1.0000 0.7696 0.7582 0.0035 1.0000\n O O11 1.0000 0.4968 0.5042 0.2631 1.0000\n O O12 1.0000 0.9932 0.0050 0.7628 1.0000\n O O13 1.0000 0.2304 0.2418 0.9965 1.0000\n O O14 1.0000 0.7451 0.7334 0.4993 1.0000\n O O15 1.0000 0.0068 0.9950 0.2372 1.0000\n O O16 1.0000 0.5032 0.4958 0.7369 1.0000\n Ir Ir1 1.0000 0.6104 0.1204 0.7608 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 2 and 0 that are 4.0000 Å from 2 in the cif file.", + "input": "# generated using pymatgen\ndata_YAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsO4\n_chemical_formula_sum 'Y2 As2 O8'\n_cell_volume 157.6557\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3750 0.6250 0.7500 1\n Y Y1 1 0.6250 0.3750 0.2500 1\n As As2 1 0.8750 0.1250 0.7500 1\n As As3 1 0.1250 0.8750 0.2500 1\n O O4 1 0.3000 0.2318 0.4318 1\n O O5 1 0.8682 0.3000 0.5682 1\n O O6 1 0.2318 0.3000 0.9318 1\n O O7 1 0.3000 0.8682 0.0682 1\n O O8 1 0.1318 0.7000 0.4318 1\n O O9 1 0.7000 0.7682 0.5682 1\n O O10 1 0.7000 0.1318 0.9318 1\n O O11 1 0.7682 0.7000 0.0682 1\n", + "output": "data_image0\n_chemical_formula_structural Y2As2O8Pa\n_chemical_formula_sum \"Y2 As2 O8 Pa1\"\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3750 0.6250 0.7500 1.0000\n Y Y2 1.0000 0.6250 0.3750 0.2500 1.0000\n As As1 1.0000 0.8750 0.1250 0.7500 1.0000\n As As2 1.0000 0.1250 0.8750 0.2500 1.0000\n O O1 1.0000 0.3000 0.2318 0.4318 1.0000\n O O2 1.0000 0.8682 0.3000 0.5682 1.0000\n O O3 1.0000 0.2318 0.3000 0.9318 1.0000\n O O4 1.0000 0.3000 0.8682 0.0682 1.0000\n O O5 1.0000 0.1318 0.7000 0.4318 1.0000\n O O6 1.0000 0.7000 0.7682 0.5682 1.0000\n O O7 1.0000 0.7000 0.1318 0.9318 1.0000\n O O8 1.0000 0.7682 0.7000 0.0682 1.0000\n Pa Pa1 1.0000 0.4745 0.5255 0.7500 1.0000\n" + }, + { + "action_prompt": "Insert Cd between atoms at indices 18 and 2 that are 2.0700 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_LiFe2F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2F5\n_chemical_formula_sum 'Li4 Fe8 F20'\n_cell_volume 423.3561\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4392 0.7942 0.2089 1\n Li Li1 1 0.1672 0.3070 0.2113 1\n Li Li2 1 0.8328 0.6930 0.7887 1\n Li Li3 1 0.5608 0.2058 0.7911 1\n Fe Fe4 1 0.7942 0.5458 0.1869 1\n Fe Fe5 1 0.7928 0.0416 0.1699 1\n Fe Fe6 1 0.5832 0.3399 0.3937 1\n Fe Fe7 1 0.1144 0.8545 0.3927 1\n Fe Fe8 1 0.8856 0.1455 0.6073 1\n Fe Fe9 1 0.4168 0.6601 0.6063 1\n Fe Fe10 1 0.2072 0.9584 0.8301 1\n Fe Fe11 1 0.2058 0.4542 0.8131 1\n F F12 1 0.7690 0.7437 0.0018 1\n F F13 1 0.7320 0.2540 0.0016 1\n F F14 1 0.2680 0.7460 0.9984 1\n F F15 1 0.2311 0.2563 0.9982 1\n F F16 1 0.5768 0.5593 0.2223 1\n F F17 1 0.8668 0.8691 0.3918 1\n F F18 1 0.5719 0.0467 0.2189 1\n F F19 1 0.8273 0.3260 0.3847 1\n F F20 1 0.0333 0.5531 0.2328 1\n F F21 1 0.3452 0.8307 0.3979 1\n F F22 1 0.0370 0.0593 0.2174 1\n F F23 1 0.3539 0.3810 0.4043 1\n F F24 1 0.6461 0.6190 0.5957 1\n F F25 1 0.9630 0.9407 0.7826 1\n F F26 1 0.6548 0.1693 0.6021 1\n F F27 1 0.9667 0.4469 0.7672 1\n F F28 1 0.1727 0.6740 0.6153 1\n F F29 1 0.4281 0.9533 0.7811 1\n F F30 1 0.1332 0.1309 0.6082 1\n F F31 1 0.4232 0.4407 0.7777 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe8F20Cd\n_chemical_formula_sum \"Li4 Fe8 F20 Cd1\"\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4392 0.7942 0.2089 1.0000\n Li Li2 1.0000 0.1672 0.3070 0.2113 1.0000\n Li Li3 1.0000 0.8328 0.6930 0.7887 1.0000\n Li Li4 1.0000 0.5608 0.2058 0.7911 1.0000\n Fe Fe1 1.0000 0.7942 0.5458 0.1869 1.0000\n Fe Fe2 1.0000 0.7928 0.0416 0.1699 1.0000\n Fe Fe3 1.0000 0.5832 0.3399 0.3937 1.0000\n Fe Fe4 1.0000 0.1144 0.8545 0.3927 1.0000\n Fe Fe5 1.0000 0.8856 0.1455 0.6073 1.0000\n Fe Fe6 1.0000 0.4168 0.6601 0.6063 1.0000\n Fe Fe7 1.0000 0.2072 0.9584 0.8301 1.0000\n Fe Fe8 1.0000 0.2058 0.4542 0.8131 1.0000\n F F1 1.0000 0.7690 0.7437 0.0018 1.0000\n F F2 1.0000 0.7320 0.2540 0.0016 1.0000\n F F3 1.0000 0.2680 0.7460 0.9984 1.0000\n F F4 1.0000 0.2310 0.2563 0.9982 1.0000\n F F5 1.0000 0.5768 0.5593 0.2223 1.0000\n F F6 1.0000 0.8668 0.8691 0.3918 1.0000\n F F7 1.0000 0.5719 0.0467 0.2189 1.0000\n F F8 1.0000 0.8273 0.3260 0.3847 1.0000\n F F9 1.0000 0.0333 0.5531 0.2328 1.0000\n F F10 1.0000 0.3452 0.8307 0.3979 1.0000\n F F11 1.0000 0.0370 0.0593 0.2174 1.0000\n F F12 1.0000 0.3539 0.3810 0.4043 1.0000\n F F13 1.0000 0.6461 0.6190 0.5957 1.0000\n F F14 1.0000 0.9630 0.9407 0.7826 1.0000\n F F15 1.0000 0.6548 0.1693 0.6021 1.0000\n F F16 1.0000 0.9667 0.4469 0.7672 1.0000\n F F17 1.0000 0.1727 0.6740 0.6153 1.0000\n F F18 1.0000 0.4281 0.9533 0.7811 1.0000\n F F19 1.0000 0.1332 0.1309 0.6082 1.0000\n F F20 1.0000 0.4232 0.4407 0.7777 1.0000\n Cd Cd1 1.0000 0.6574 0.2584 0.4056 1.0000\n" + }, + { + "action_prompt": "Insert Na between atoms at indices 11 and 19 that are 2.8200 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_NdFeC6N6O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdFeC6N6O5\n_chemical_formula_sum 'Nd2 Fe2 C12 N12 O10'\n_cell_volume 690.3818\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.3224 0.3541 1\n Nd Nd1 1 0.7500 0.6776 0.6459 1\n Fe Fe2 1 0.5000 0.0000 0.0000 1\n Fe Fe3 1 0.0000 0.0000 0.0000 1\n C C4 1 0.4183 0.7567 0.1162 1\n C C5 1 0.4184 0.1257 0.1174 1\n C C6 1 0.4195 0.1175 0.7664 1\n C C7 1 0.9183 0.2433 0.8838 1\n C C8 1 0.9184 0.8743 0.8826 1\n C C9 1 0.9195 0.8825 0.2336 1\n C C10 1 0.5817 0.2433 0.8838 1\n C C11 1 0.5816 0.8743 0.8826 1\n C C12 1 0.5805 0.8825 0.2336 1\n C C13 1 0.0817 0.7567 0.1162 1\n C C14 1 0.0816 0.1257 0.1174 1\n C C15 1 0.0805 0.1175 0.7664 1\n N N16 1 0.3672 0.6119 0.1895 1\n N N17 1 0.3675 0.1962 0.1916 1\n N N18 1 0.3711 0.1876 0.6268 1\n N N19 1 0.8672 0.3881 0.8105 1\n N N20 1 0.8675 0.8038 0.8084 1\n N N21 1 0.8711 0.8124 0.3732 1\n N N22 1 0.6328 0.3881 0.8105 1\n N N23 1 0.6325 0.8038 0.8084 1\n N N24 1 0.6289 0.8124 0.3732 1\n N N25 1 0.1328 0.6119 0.1895 1\n N N26 1 0.1325 0.1962 0.1916 1\n N N27 1 0.1289 0.1876 0.6268 1\n O O28 1 0.2500 0.5803 0.8366 1\n O O29 1 0.2500 0.8907 0.5136 1\n O O30 1 0.2500 0.6015 0.5106 1\n O O31 1 0.7500 0.4197 0.1634 1\n O O32 1 0.7500 0.1093 0.4864 1\n O O33 1 0.7500 0.3985 0.4894 1\n O O34 1 0.3328 0.6338 0.7304 1\n O O35 1 0.8328 0.3662 0.2696 1\n O O36 1 0.6672 0.3662 0.2696 1\n O O37 1 0.1672 0.6338 0.7304 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Fe2C12N12O10Na\n_chemical_formula_sum \"Nd2 Fe2 C12 N12 O10 Na1\"\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.3224 0.3541 1.0000\n Nd Nd2 1.0000 0.7500 0.6776 0.6459 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.4183 0.7567 0.1162 1.0000\n C C2 1.0000 0.4184 0.1257 0.1174 1.0000\n C C3 1.0000 0.4195 0.1175 0.7664 1.0000\n C C4 1.0000 0.9183 0.2433 0.8838 1.0000\n C C5 1.0000 0.9184 0.8743 0.8826 1.0000\n C C6 1.0000 0.9195 0.8825 0.2336 1.0000\n C C7 1.0000 0.5817 0.2433 0.8838 1.0000\n C C8 1.0000 0.5816 0.8743 0.8826 1.0000\n C C9 1.0000 0.5805 0.8825 0.2336 1.0000\n C C10 1.0000 0.0817 0.7567 0.1162 1.0000\n C C11 1.0000 0.0816 0.1257 0.1174 1.0000\n C C12 1.0000 0.0805 0.1175 0.7664 1.0000\n N N1 1.0000 0.3672 0.6119 0.1895 1.0000\n N N2 1.0000 0.3675 0.1962 0.1916 1.0000\n N N3 1.0000 0.3711 0.1876 0.6268 1.0000\n N N4 1.0000 0.8672 0.3881 0.8105 1.0000\n N N5 1.0000 0.8675 0.8038 0.8084 1.0000\n N N6 1.0000 0.8711 0.8124 0.3732 1.0000\n N N7 1.0000 0.6328 0.3881 0.8105 1.0000\n N N8 1.0000 0.6325 0.8038 0.8084 1.0000\n N N9 1.0000 0.6289 0.8124 0.3732 1.0000\n N N10 1.0000 0.1328 0.6119 0.1895 1.0000\n N N11 1.0000 0.1325 0.1962 0.1916 1.0000\n N N12 1.0000 0.1289 0.1876 0.6268 1.0000\n O O1 1.0000 0.2500 0.5803 0.8366 1.0000\n O O2 1.0000 0.2500 0.8907 0.5136 1.0000\n O O3 1.0000 0.2500 0.6015 0.5106 1.0000\n O O4 1.0000 0.7500 0.4197 0.1634 1.0000\n O O5 1.0000 0.7500 0.1093 0.4864 1.0000\n O O6 1.0000 0.7500 0.3985 0.4894 1.0000\n O O7 1.0000 0.3328 0.6338 0.7304 1.0000\n O O8 1.0000 0.8328 0.3662 0.2696 1.0000\n O O9 1.0000 0.6672 0.3662 0.2696 1.0000\n O O10 1.0000 0.1672 0.6338 0.7304 1.0000\n Na Na1 1.0000 0.7297 0.6221 0.8452 1.0000\n" + }, + { + "action_prompt": "Insert Bi between atoms at indices 45 and 14 that are 2.8800 Å from 45 in the cif file.", + "input": "# generated using pymatgen\ndata_Li8MnFe7(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnFe7(BO3)8\n_chemical_formula_sum 'Li8 Mn1 Fe7 B8 O24'\n_cell_volume 501.8295\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8477 0.0661 0.3890 1\n Li Li1 1 0.1512 0.4357 0.1110 1\n Li Li2 1 0.6532 0.1826 0.8610 1\n Li Li3 1 0.3490 0.3163 0.6393 1\n Li Li4 1 0.6523 0.6871 0.3586 1\n Li Li5 1 0.3486 0.8132 0.1412 1\n Li Li6 1 0.8492 0.5640 0.8912 1\n Li Li7 1 0.1498 0.9343 0.6091 1\n Mn Mn8 1 0.1684 0.0271 0.7899 1\n Fe Fe9 1 0.6627 0.2774 0.0402 1\n Fe Fe10 1 0.3377 0.2222 0.4599 1\n Fe Fe11 1 0.1640 0.5228 0.2927 1\n Fe Fe12 1 0.8211 0.4747 0.7103 1\n Fe Fe13 1 0.6735 0.7754 0.5389 1\n Fe Fe14 1 0.8370 0.9768 0.2074 1\n Fe Fe15 1 0.3243 0.7224 0.9615 1\n B B16 1 0.3289 0.0388 0.2969 1\n B B17 1 0.8301 0.2875 0.5463 1\n B B18 1 0.6709 0.4617 0.2030 1\n B B19 1 0.1728 0.2125 0.9544 1\n B B20 1 0.8275 0.7869 0.0466 1\n B B21 1 0.3296 0.5350 0.7967 1\n B B22 1 0.1735 0.7128 0.4535 1\n B B23 1 0.6685 0.9649 0.7019 1\n O O24 1 0.5899 0.0130 0.3082 1\n O O25 1 0.1834 0.1689 0.3456 1\n O O26 1 0.7059 0.1745 0.4888 1\n O O27 1 0.2941 0.3275 0.0115 1\n O O28 1 0.7863 0.0807 0.7595 1\n O O29 1 0.8164 0.3309 0.1544 1\n O O30 1 0.3199 0.0805 0.9072 1\n O O31 1 0.0901 0.2621 0.5571 1\n O O32 1 0.4101 0.4873 0.1917 1\n O O33 1 0.9126 0.2366 0.9425 1\n O O34 1 0.6871 0.4202 0.5946 1\n O O35 1 0.2056 0.4219 0.7400 1\n O O36 1 0.7952 0.5749 0.2600 1\n O O37 1 0.3159 0.5811 0.4046 1\n O O38 1 0.0894 0.7647 0.0583 1\n O O39 1 0.5899 0.5128 0.8086 1\n O O40 1 0.9124 0.7367 0.4423 1\n O O41 1 0.6845 0.9188 0.0951 1\n O O42 1 0.1866 0.6670 0.8459 1\n O O43 1 0.2047 0.9256 0.2396 1\n O O44 1 0.7066 0.6721 0.9901 1\n O O45 1 0.2959 0.8259 0.5103 1\n O O46 1 0.8166 0.8303 0.6552 1\n O O47 1 0.4090 0.9877 0.6883 1\n", + "output": "data_image0\n_chemical_formula_structural Li8MnFe7B8O24Bi\n_chemical_formula_sum \"Li8 Mn1 Fe7 B8 O24 Bi1\"\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8477 0.0661 0.3890 1.0000\n Li Li2 1.0000 0.1512 0.4357 0.1110 1.0000\n Li Li3 1.0000 0.6532 0.1826 0.8610 1.0000\n Li Li4 1.0000 0.3490 0.3163 0.6393 1.0000\n Li Li5 1.0000 0.6523 0.6871 0.3586 1.0000\n Li Li6 1.0000 0.3486 0.8132 0.1412 1.0000\n Li Li7 1.0000 0.8492 0.5640 0.8912 1.0000\n Li Li8 1.0000 0.1498 0.9343 0.6091 1.0000\n Mn Mn1 1.0000 0.1684 0.0271 0.7899 1.0000\n Fe Fe1 1.0000 0.6627 0.2774 0.0402 1.0000\n Fe Fe2 1.0000 0.3377 0.2222 0.4599 1.0000\n Fe Fe3 1.0000 0.1640 0.5228 0.2927 1.0000\n Fe Fe4 1.0000 0.8211 0.4747 0.7103 1.0000\n Fe Fe5 1.0000 0.6735 0.7754 0.5389 1.0000\n Fe Fe6 1.0000 0.8370 0.9768 0.2074 1.0000\n Fe Fe7 1.0000 0.3243 0.7224 0.9615 1.0000\n B B1 1.0000 0.3289 0.0388 0.2969 1.0000\n B B2 1.0000 0.8301 0.2875 0.5463 1.0000\n B B3 1.0000 0.6709 0.4617 0.2030 1.0000\n B B4 1.0000 0.1728 0.2125 0.9544 1.0000\n B B5 1.0000 0.8275 0.7869 0.0466 1.0000\n B B6 1.0000 0.3296 0.5350 0.7967 1.0000\n B B7 1.0000 0.1735 0.7128 0.4535 1.0000\n B B8 1.0000 0.6685 0.9649 0.7019 1.0000\n O O1 1.0000 0.5899 0.0130 0.3082 1.0000\n O O2 1.0000 0.1834 0.1689 0.3456 1.0000\n O O3 1.0000 0.7059 0.1745 0.4888 1.0000\n O O4 1.0000 0.2941 0.3275 0.0115 1.0000\n O O5 1.0000 0.7863 0.0807 0.7595 1.0000\n O O6 1.0000 0.8164 0.3309 0.1544 1.0000\n O O7 1.0000 0.3199 0.0805 0.9072 1.0000\n O O8 1.0000 0.0901 0.2621 0.5571 1.0000\n O O9 1.0000 0.4101 0.4873 0.1917 1.0000\n O O10 1.0000 0.9126 0.2366 0.9425 1.0000\n O O11 1.0000 0.6871 0.4202 0.5946 1.0000\n O O12 1.0000 0.2056 0.4219 0.7400 1.0000\n O O13 1.0000 0.7952 0.5749 0.2600 1.0000\n O O14 1.0000 0.3159 0.5811 0.4046 1.0000\n O O15 1.0000 0.0894 0.7647 0.0583 1.0000\n O O16 1.0000 0.5899 0.5128 0.8086 1.0000\n O O17 1.0000 0.9124 0.7367 0.4423 1.0000\n O O18 1.0000 0.6845 0.9188 0.0951 1.0000\n O O19 1.0000 0.1866 0.6670 0.8459 1.0000\n O O20 1.0000 0.2047 0.9256 0.2396 1.0000\n O O21 1.0000 0.7066 0.6721 0.9901 1.0000\n O O22 1.0000 0.2959 0.8259 0.5103 1.0000\n O O23 1.0000 0.8166 0.8303 0.6552 1.0000\n O O24 1.0000 0.4090 0.9877 0.6883 1.0000\n Bi Bi1 1.0000 0.5749 0.9037 0.3541 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 18 and 29 that are 3.2500 Å from 18 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Mn3(BO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3(BO3)3\n_chemical_formula_sum 'Li4 Mn6 B6 O18'\n_cell_volume 377.4021\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8148 0.4692 0.1278 1\n Li Li1 1 0.4750 0.7766 0.4609 1\n Li Li2 1 0.5250 0.2234 0.5391 1\n Li Li3 1 0.1852 0.5308 0.8722 1\n Mn Mn4 1 0.3641 0.5103 0.2561 1\n Mn Mn5 1 0.0127 0.8372 0.5912 1\n Mn Mn6 1 0.6766 0.1553 0.9170 1\n Mn Mn7 1 0.3234 0.8447 0.0830 1\n Mn Mn8 1 0.9873 0.1628 0.4088 1\n Mn Mn9 1 0.6359 0.4897 0.7439 1\n B B10 1 0.2437 0.2913 0.0342 1\n B B11 1 0.9079 0.6174 0.3615 1\n B B12 1 0.5743 0.9521 0.6905 1\n B B13 1 0.4257 0.0479 0.3095 1\n B B14 1 0.0921 0.3826 0.6385 1\n B B15 1 0.7563 0.7087 0.9658 1\n O O16 1 0.4695 0.2201 0.0489 1\n O O17 1 0.1365 0.5519 0.3791 1\n O O18 1 0.7585 0.5392 0.2706 1\n O O19 1 0.4368 0.8993 0.5971 1\n O O20 1 0.1872 0.4382 0.1146 1\n O O21 1 0.8449 0.7648 0.4382 1\n O O22 1 0.5600 0.1364 0.7629 1\n O O23 1 0.7551 0.8356 0.7127 1\n O O24 1 0.9031 0.7615 0.0557 1\n O O25 1 0.0969 0.2385 0.9443 1\n O O26 1 0.2449 0.1644 0.2873 1\n O O27 1 0.4400 0.8636 0.2371 1\n O O28 1 0.1551 0.2352 0.5618 1\n O O29 1 0.8128 0.5618 0.8854 1\n O O30 1 0.5632 0.1007 0.4029 1\n O O31 1 0.2415 0.4608 0.7294 1\n O O32 1 0.8635 0.4481 0.6209 1\n O O33 1 0.5305 0.7799 0.9511 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn6B6O18S\n_chemical_formula_sum \"Li4 Mn6 B6 O18 S1\"\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8148 0.4692 0.1278 1.0000\n Li Li2 1.0000 0.4750 0.7766 0.4609 1.0000\n Li Li3 1.0000 0.5250 0.2234 0.5391 1.0000\n Li Li4 1.0000 0.1852 0.5308 0.8722 1.0000\n Mn Mn1 1.0000 0.3641 0.5103 0.2561 1.0000\n Mn Mn2 1.0000 0.0127 0.8372 0.5912 1.0000\n Mn Mn3 1.0000 0.6766 0.1553 0.9170 1.0000\n Mn Mn4 1.0000 0.3234 0.8447 0.0830 1.0000\n Mn Mn5 1.0000 0.9873 0.1628 0.4088 1.0000\n Mn Mn6 1.0000 0.6359 0.4897 0.7439 1.0000\n B B1 1.0000 0.2437 0.2913 0.0342 1.0000\n B B2 1.0000 0.9079 0.6174 0.3615 1.0000\n B B3 1.0000 0.5743 0.9521 0.6905 1.0000\n B B4 1.0000 0.4257 0.0479 0.3095 1.0000\n B B5 1.0000 0.0921 0.3826 0.6385 1.0000\n B B6 1.0000 0.7563 0.7087 0.9658 1.0000\n O O1 1.0000 0.4695 0.2201 0.0489 1.0000\n O O2 1.0000 0.1365 0.5519 0.3791 1.0000\n O O3 1.0000 0.7585 0.5392 0.2706 1.0000\n O O4 1.0000 0.4368 0.8993 0.5971 1.0000\n O O5 1.0000 0.1872 0.4382 0.1146 1.0000\n O O6 1.0000 0.8449 0.7648 0.4382 1.0000\n O O7 1.0000 0.5600 0.1364 0.7629 1.0000\n O O8 1.0000 0.7551 0.8356 0.7127 1.0000\n O O9 1.0000 0.9031 0.7615 0.0557 1.0000\n O O10 1.0000 0.0969 0.2385 0.9443 1.0000\n O O11 1.0000 0.2449 0.1644 0.2873 1.0000\n O O12 1.0000 0.4400 0.8636 0.2371 1.0000\n O O13 1.0000 0.1551 0.2352 0.5618 1.0000\n O O14 1.0000 0.8128 0.5618 0.8854 1.0000\n O O15 1.0000 0.5632 0.1007 0.4029 1.0000\n O O16 1.0000 0.2415 0.4608 0.7294 1.0000\n O O17 1.0000 0.8635 0.4481 0.6209 1.0000\n O O18 1.0000 0.5305 0.7799 0.9511 1.0000\n S S1 1.0000 0.7799 0.5481 0.5131 1.0000\n" + }, + { + "action_prompt": "Insert Ca between atoms at indices 33 and 18 that are 2.5900 Å from 33 in the cif file.", + "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 444.1245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0030 0.8231 0.4168 1\n Mn Mn1 1 0.9679 0.1665 0.2452 1\n Mn Mn2 1 0.0042 0.8464 0.0843 1\n Mn Mn3 1 0.9949 0.8489 0.7467 1\n Mn Mn4 1 0.9918 0.1830 0.5832 1\n Mn Mn5 1 0.9900 0.1707 0.9047 1\n Mn Mn6 1 0.4898 0.6488 0.5955 1\n Mn Mn7 1 0.4915 0.6727 0.9269 1\n Mn Mn8 1 0.5053 0.6479 0.2570 1\n Mn Mn9 1 0.4929 0.3365 0.0842 1\n Mn Mn10 1 0.4911 0.3493 0.4070 1\n Mn Mn11 1 0.5132 0.3485 0.7470 1\n O O12 1 0.7777 0.1129 0.1338 1\n O O13 1 0.7762 0.1113 0.7959 1\n O O14 1 0.7177 0.3929 0.3089 1\n O O15 1 0.7073 0.3953 0.6427 1\n O O16 1 0.2750 0.6091 0.0366 1\n O O17 1 0.2865 0.6095 0.3573 1\n O O18 1 0.2664 0.6096 0.6966 1\n F F19 1 0.7633 0.8903 0.3072 1\n F F20 1 0.7769 0.8902 0.6378 1\n F F21 1 0.7866 0.8866 0.9744 1\n F F22 1 0.7570 0.1216 0.4684 1\n F F23 1 0.7350 0.6184 0.1500 1\n F F24 1 0.7232 0.6204 0.4880 1\n F F25 1 0.7504 0.6184 0.8159 1\n F F26 1 0.7314 0.3820 0.9805 1\n F F27 1 0.2731 0.3720 0.1905 1\n F F28 1 0.2670 0.3837 0.5144 1\n F F29 1 0.3008 0.3792 0.8566 1\n F F30 1 0.2350 0.8749 0.1962 1\n F F31 1 0.2379 0.8810 0.5317 1\n F F32 1 0.2137 0.1096 0.3562 1\n F F33 1 0.2409 0.1045 0.0187 1\n F F34 1 0.2281 0.8813 0.8529 1\n F F35 1 0.2374 0.1030 0.6904 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O7F17Ca\n_chemical_formula_sum \"Mn12 O7 F17 Ca1\"\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0030 0.8231 0.4168 1.0000\n Mn Mn2 1.0000 0.9679 0.1665 0.2452 1.0000\n Mn Mn3 1.0000 0.0042 0.8464 0.0843 1.0000\n Mn Mn4 1.0000 0.9949 0.8489 0.7467 1.0000\n Mn Mn5 1.0000 0.9918 0.1830 0.5832 1.0000\n Mn Mn6 1.0000 0.9900 0.1707 0.9047 1.0000\n Mn Mn7 1.0000 0.4898 0.6488 0.5955 1.0000\n Mn Mn8 1.0000 0.4915 0.6727 0.9269 1.0000\n Mn Mn9 1.0000 0.5053 0.6479 0.2570 1.0000\n Mn Mn10 1.0000 0.4929 0.3365 0.0842 1.0000\n Mn Mn11 1.0000 0.4911 0.3493 0.4070 1.0000\n Mn Mn12 1.0000 0.5132 0.3485 0.7470 1.0000\n O O1 1.0000 0.7777 0.1129 0.1338 1.0000\n O O2 1.0000 0.7762 0.1113 0.7959 1.0000\n O O3 1.0000 0.7177 0.3929 0.3089 1.0000\n O O4 1.0000 0.7073 0.3953 0.6427 1.0000\n O O5 1.0000 0.2750 0.6091 0.0366 1.0000\n O O6 1.0000 0.2865 0.6095 0.3573 1.0000\n O O7 1.0000 0.2664 0.6096 0.6966 1.0000\n F F1 1.0000 0.7633 0.8903 0.3072 1.0000\n F F2 1.0000 0.7769 0.8902 0.6378 1.0000\n F F3 1.0000 0.7866 0.8866 0.9744 1.0000\n F F4 1.0000 0.7570 0.1216 0.4684 1.0000\n F F5 1.0000 0.7350 0.6184 0.1500 1.0000\n F F6 1.0000 0.7232 0.6204 0.4880 1.0000\n F F7 1.0000 0.7504 0.6184 0.8159 1.0000\n F F8 1.0000 0.7314 0.3820 0.9805 1.0000\n F F9 1.0000 0.2731 0.3720 0.1905 1.0000\n F F10 1.0000 0.2670 0.3837 0.5144 1.0000\n F F11 1.0000 0.3008 0.3792 0.8566 1.0000\n F F12 1.0000 0.2350 0.8749 0.1962 1.0000\n F F13 1.0000 0.2379 0.8810 0.5317 1.0000\n F F14 1.0000 0.2137 0.1096 0.3562 1.0000\n F F15 1.0000 0.2410 0.1045 0.0187 1.0000\n F F16 1.0000 0.2281 0.8813 0.8529 1.0000\n F F17 1.0000 0.2374 0.1030 0.6904 1.0000\n Ca Ca1 1.0000 0.2468 0.2216 0.1759 1.0000\n" + }, + { + "action_prompt": "Insert Si between atoms at indices 35 and 26 that are 2.3300 Å from 35 in the cif file.", + "input": "# generated using pymatgen\ndata_GaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeO3\n_chemical_formula_sum 'Ga8 Fe8 O24'\n_cell_volume 435.6251\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2030 0.3234 0.0341 1\n Ga Ga1 1 0.0010 0.8250 0.1535 1\n Ga Ga2 1 0.6938 0.1856 0.1610 1\n Ga Ga3 1 0.6940 0.6849 0.3384 1\n Ga Ga4 1 0.0011 0.3237 0.3465 1\n Ga Ga5 1 0.5008 0.6747 0.6518 1\n Ga Ga6 1 0.1937 0.3131 0.6606 1\n Ga Ga7 1 0.4997 0.1764 0.8471 1\n Fe Fe8 1 0.4171 0.8122 0.1517 1\n Fe Fe9 1 0.4168 0.3096 0.3465 1\n Fe Fe10 1 0.2030 0.8240 0.4689 1\n Fe Fe11 1 0.7022 0.1753 0.5310 1\n Fe Fe12 1 0.9178 0.6904 0.6514 1\n Fe Fe13 1 0.1926 0.8124 0.8396 1\n Fe Fe14 1 0.9171 0.1910 0.8485 1\n Fe Fe15 1 0.7015 0.6750 0.9695 1\n O O16 1 0.2970 0.6481 0.0017 1\n O O17 1 0.5677 0.9859 0.0107 1\n O O18 1 0.8032 0.8463 0.1606 1\n O O19 1 0.3270 0.1536 0.1691 1\n O O20 1 0.0614 0.4859 0.1686 1\n O O21 1 0.5776 0.5253 0.1765 1\n O O22 1 0.5761 0.0246 0.3211 1\n O O23 1 0.0603 0.9852 0.3316 1\n O O24 1 0.3287 0.6534 0.3294 1\n O O25 1 0.8035 0.3457 0.3392 1\n O O26 1 0.5686 0.4854 0.4877 1\n O O27 1 0.2989 0.1544 0.5023 1\n O O28 1 0.7971 0.8437 0.4978 1\n O O29 1 0.0686 0.5134 0.5110 1\n O O30 1 0.3036 0.6523 0.6587 1\n O O31 1 0.8280 0.3470 0.6700 1\n O O32 1 0.5599 0.0142 0.6693 1\n O O33 1 0.0745 0.9793 0.6743 1\n O O34 1 0.0759 0.4745 0.8222 1\n O O35 1 0.5601 0.5150 0.8303 1\n O O36 1 0.8301 0.8455 0.8316 1\n O O37 1 0.3023 0.1568 0.8416 1\n O O38 1 0.0691 0.0236 0.9924 1\n O O39 1 0.7973 0.3443 0.0022 1\n", + "output": "data_image0\n_chemical_formula_structural Ga8Fe8O24Si\n_chemical_formula_sum \"Ga8 Fe8 O24 Si1\"\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.2030 0.3234 0.0341 1.0000\n Ga Ga2 1.0000 0.0010 0.8250 0.1535 1.0000\n Ga Ga3 1.0000 0.6938 0.1856 0.1610 1.0000\n Ga Ga4 1.0000 0.6940 0.6849 0.3384 1.0000\n Ga Ga5 1.0000 0.0011 0.3237 0.3465 1.0000\n Ga Ga6 1.0000 0.5008 0.6747 0.6518 1.0000\n Ga Ga7 1.0000 0.1937 0.3131 0.6606 1.0000\n Ga Ga8 1.0000 0.4997 0.1764 0.8471 1.0000\n Fe Fe1 1.0000 0.4171 0.8122 0.1517 1.0000\n Fe Fe2 1.0000 0.4168 0.3096 0.3465 1.0000\n Fe Fe3 1.0000 0.2030 0.8240 0.4689 1.0000\n Fe Fe4 1.0000 0.7022 0.1753 0.5310 1.0000\n Fe Fe5 1.0000 0.9178 0.6904 0.6514 1.0000\n Fe Fe6 1.0000 0.1926 0.8124 0.8396 1.0000\n Fe Fe7 1.0000 0.9171 0.1910 0.8485 1.0000\n Fe Fe8 1.0000 0.7015 0.6750 0.9695 1.0000\n O O1 1.0000 0.2970 0.6481 0.0017 1.0000\n O O2 1.0000 0.5677 0.9859 0.0107 1.0000\n O O3 1.0000 0.8032 0.8463 0.1606 1.0000\n O O4 1.0000 0.3270 0.1536 0.1691 1.0000\n O O5 1.0000 0.0614 0.4859 0.1686 1.0000\n O O6 1.0000 0.5776 0.5253 0.1765 1.0000\n O O7 1.0000 0.5761 0.0246 0.3211 1.0000\n O O8 1.0000 0.0603 0.9852 0.3316 1.0000\n O O9 1.0000 0.3287 0.6534 0.3294 1.0000\n O O10 1.0000 0.8035 0.3457 0.3392 1.0000\n O O11 1.0000 0.5686 0.4854 0.4877 1.0000\n O O12 1.0000 0.2989 0.1544 0.5023 1.0000\n O O13 1.0000 0.7971 0.8437 0.4978 1.0000\n O O14 1.0000 0.0686 0.5134 0.5110 1.0000\n O O15 1.0000 0.3036 0.6523 0.6587 1.0000\n O O16 1.0000 0.8280 0.3470 0.6700 1.0000\n O O17 1.0000 0.5599 0.0142 0.6693 1.0000\n O O18 1.0000 0.0745 0.9793 0.6743 1.0000\n O O19 1.0000 0.0759 0.4745 0.8222 1.0000\n O O20 1.0000 0.5601 0.5150 0.8303 1.0000\n O O21 1.0000 0.8301 0.8455 0.8316 1.0000\n O O22 1.0000 0.3023 0.1568 0.8416 1.0000\n O O23 1.0000 0.0691 0.0236 0.9924 1.0000\n O O24 1.0000 0.7973 0.3443 0.0022 1.0000\n Si Si1 1.0000 0.5662 0.4940 0.5869 1.0000\n" + }, + { + "action_prompt": "Insert S between atoms at indices 14 and 57 that are 0.8000 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Li15Cr15SiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li15Cr15SiO32\n_chemical_formula_sum 'Li15 Cr15 Si1 O32'\n_cell_volume 579.9196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8751 0.8746 0.7701 1\n Li Li1 1 0.8752 0.6218 0.5100 1\n Li Li2 1 0.8758 0.1285 0.5158 1\n Li Li3 1 0.6249 0.6230 0.2513 1\n Li Li4 1 0.6228 0.1250 0.2562 1\n Li Li5 1 0.6239 0.3775 0.9836 1\n Li Li6 1 0.6257 0.8731 0.0001 1\n Li Li7 1 0.3731 0.1250 0.5034 1\n Li Li8 1 0.3740 0.6247 0.5020 1\n Li Li9 1 0.3748 0.8738 0.7497 1\n Li Li10 1 0.3749 0.3766 0.7450 1\n Li Li11 1 0.1230 0.8745 0.9961 1\n Li Li12 1 0.1244 0.3763 0.9867 1\n Li Li13 1 0.1256 0.1252 0.2332 1\n Li Li14 1 0.1240 0.6232 0.2490 1\n Cr Cr15 1 0.8746 0.8741 0.2454 1\n Cr Cr16 1 0.8744 0.6222 0.9958 1\n Cr Cr17 1 0.8743 0.3735 0.2473 1\n Cr Cr18 1 0.6281 0.6220 0.7493 1\n Cr Cr19 1 0.6262 0.8748 0.5012 1\n Cr Cr20 1 0.6280 0.1281 0.7525 1\n Cr Cr21 1 0.6264 0.3747 0.5020 1\n Cr Cr22 1 0.3745 0.6247 0.9986 1\n Cr Cr23 1 0.3743 0.8744 0.2507 1\n Cr Cr24 1 0.3763 0.1252 0.0014 1\n Cr Cr25 1 0.3747 0.3749 0.2505 1\n Cr Cr26 1 0.1230 0.8757 0.5015 1\n Cr Cr27 1 0.1213 0.6216 0.7494 1\n Cr Cr28 1 0.1230 0.3738 0.5017 1\n Cr Cr29 1 0.1221 0.1285 0.7547 1\n Si Si30 1 0.8719 0.1345 0.9981 1\n O O31 1 0.8748 0.3707 0.4711 1\n O O32 1 0.8752 0.1194 0.7999 1\n O O33 1 0.8725 0.1232 0.1991 1\n O O34 1 0.8737 0.3582 0.0191 1\n O O35 1 0.8742 0.8841 0.0167 1\n O O36 1 0.8746 0.6233 0.2233 1\n O O37 1 0.8747 0.6345 0.7724 1\n O O38 1 0.8746 0.8797 0.4728 1\n O O39 1 0.6250 0.3729 0.2731 1\n O O40 1 0.6406 0.1261 0.9822 1\n O O41 1 0.6277 0.1248 0.5247 1\n O O42 1 0.6142 0.3744 0.7287 1\n O O43 1 0.6265 0.8764 0.7290 1\n O O44 1 0.6268 0.6249 0.5214 1\n O O45 1 0.6255 0.6238 0.9781 1\n O O46 1 0.6250 0.8753 0.2714 1\n O O47 1 0.3753 0.1228 0.7762 1\n O O48 1 0.3746 0.3739 0.4777 1\n O O49 1 0.3752 0.3734 0.0213 1\n O O50 1 0.3757 0.1245 0.2277 1\n O O51 1 0.3743 0.6248 0.2274 1\n O O52 1 0.3750 0.8763 0.0218 1\n O O53 1 0.3745 0.8758 0.4788 1\n O O54 1 0.3747 0.6275 0.7718 1\n O O55 1 0.1092 0.1263 0.9858 1\n O O56 1 0.1240 0.3715 0.2719 1\n O O57 1 0.1356 0.3744 0.7288 1\n O O58 1 0.1217 0.1248 0.5285 1\n O O59 1 0.1226 0.6249 0.5212 1\n O O60 1 0.1235 0.8762 0.7304 1\n O O61 1 0.1240 0.8770 0.2712 1\n O O62 1 0.1235 0.6233 0.9785 1\n", + "output": "data_image0\n_chemical_formula_structural Li15Cr15SiO32S\n_chemical_formula_sum \"Li15 Cr15 Si1 O32 S1\"\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8751 0.8746 0.7701 1.0000\n Li Li2 1.0000 0.8752 0.6218 0.5100 1.0000\n Li Li3 1.0000 0.8758 0.1285 0.5158 1.0000\n Li Li4 1.0000 0.6249 0.6230 0.2513 1.0000\n Li Li5 1.0000 0.6228 0.1250 0.2562 1.0000\n Li Li6 1.0000 0.6239 0.3775 0.9836 1.0000\n Li Li7 1.0000 0.6257 0.8731 5e-05 1.0000\n Li Li8 1.0000 0.3731 0.1250 0.5034 1.0000\n Li Li9 1.0000 0.3740 0.6247 0.5020 1.0000\n Li Li10 1.0000 0.3748 0.8738 0.7497 1.0000\n Li Li11 1.0000 0.3749 0.3766 0.7450 1.0000\n Li Li12 1.0000 0.1230 0.8745 0.9961 1.0000\n Li Li13 1.0000 0.1244 0.3763 0.9867 1.0000\n Li Li14 1.0000 0.1256 0.1252 0.2332 1.0000\n Li Li15 1.0000 0.1240 0.6232 0.2490 1.0000\n Cr Cr1 1.0000 0.8746 0.8741 0.2454 1.0000\n Cr Cr2 1.0000 0.8744 0.6222 0.9958 1.0000\n Cr Cr3 1.0000 0.8743 0.3735 0.2473 1.0000\n Cr Cr4 1.0000 0.6281 0.6220 0.7493 1.0000\n Cr Cr5 1.0000 0.6262 0.8748 0.5012 1.0000\n Cr Cr6 1.0000 0.6280 0.1281 0.7525 1.0000\n Cr Cr7 1.0000 0.6264 0.3747 0.5020 1.0000\n Cr Cr8 1.0000 0.3745 0.6247 0.9986 1.0000\n Cr Cr9 1.0000 0.3743 0.8744 0.2507 1.0000\n Cr Cr10 1.0000 0.3763 0.1252 0.0014 1.0000\n Cr Cr11 1.0000 0.3747 0.3749 0.2505 1.0000\n Cr Cr12 1.0000 0.1230 0.8757 0.5015 1.0000\n Cr Cr13 1.0000 0.1213 0.6216 0.7494 1.0000\n Cr Cr14 1.0000 0.1230 0.3738 0.5017 1.0000\n Cr Cr15 1.0000 0.1221 0.1285 0.7547 1.0000\n Si Si1 1.0000 0.8719 0.1345 0.9981 1.0000\n O O1 1.0000 0.8748 0.3707 0.4711 1.0000\n O O2 1.0000 0.8752 0.1194 0.7999 1.0000\n O O3 1.0000 0.8725 0.1232 0.1991 1.0000\n O O4 1.0000 0.8737 0.3582 0.0191 1.0000\n O O5 1.0000 0.8742 0.8841 0.0167 1.0000\n O O6 1.0000 0.8746 0.6233 0.2233 1.0000\n O O7 1.0000 0.8747 0.6345 0.7724 1.0000\n O O8 1.0000 0.8746 0.8797 0.4728 1.0000\n O O9 1.0000 0.6250 0.3729 0.2731 1.0000\n O O10 1.0000 0.6406 0.1261 0.9822 1.0000\n O O11 1.0000 0.6277 0.1248 0.5247 1.0000\n O O12 1.0000 0.6142 0.3744 0.7287 1.0000\n O O13 1.0000 0.6265 0.8764 0.7291 1.0000\n O O14 1.0000 0.6268 0.6249 0.5214 1.0000\n O O15 1.0000 0.6255 0.6238 0.9781 1.0000\n O O16 1.0000 0.6250 0.8753 0.2714 1.0000\n O O17 1.0000 0.3753 0.1228 0.7762 1.0000\n O O18 1.0000 0.3746 0.3739 0.4777 1.0000\n O O19 1.0000 0.3752 0.3734 0.0213 1.0000\n O O20 1.0000 0.3757 0.1245 0.2277 1.0000\n O O21 1.0000 0.3743 0.6248 0.2274 1.0000\n O O22 1.0000 0.3750 0.8763 0.0218 1.0000\n O O23 1.0000 0.3745 0.8758 0.4788 1.0000\n O O24 1.0000 0.3747 0.6275 0.7718 1.0000\n O O25 1.0000 0.1092 0.1263 0.9858 1.0000\n O O26 1.0000 0.1240 0.3715 0.2719 1.0000\n O O27 1.0000 0.1356 0.3744 0.7288 1.0000\n O O28 1.0000 0.1217 0.1248 0.5285 1.0000\n O O29 1.0000 0.1226 0.6249 0.5212 1.0000\n O O30 1.0000 0.1235 0.8762 0.7304 1.0000\n O O31 1.0000 0.1240 0.8770 0.2712 1.0000\n O O32 1.0000 0.1235 0.6233 0.9785 1.0000\n S S1 1.0000 0.1260 0.5811 0.3302 1.0000\n" + }, + { + "action_prompt": "Insert Pa between atoms at indices 5 and 8 that are 4.9200 Å from 5 in the cif file.", + "input": "# generated using pymatgen\ndata_RbTaGeS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaGeS5\n_chemical_formula_sum 'Rb2 Ta2 Ge2 S10'\n_cell_volume 416.4575\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5895 0.3625 0.3107 1\n Rb Rb1 1 0.4105 0.6375 0.6893 1\n Ta Ta2 1 0.2393 0.0306 0.0058 1\n Ta Ta3 1 0.7607 0.9694 0.9942 1\n Ge Ge4 1 0.9808 0.7031 0.3753 1\n Ge Ge5 1 0.0192 0.2969 0.6247 1\n S S6 1 0.0696 0.7570 -0.0005 1\n S S7 1 0.4353 0.2279 0.0311 1\n S S8 1 0.6961 0.8739 0.2903 1\n S S9 1 0.2265 0.8620 0.2955 1\n S S10 1 0.0656 0.3861 0.3592 1\n S S11 1 0.9344 0.6139 0.6408 1\n S S12 1 0.7735 0.1380 0.7045 1\n S S13 1 0.3039 0.1261 0.7097 1\n S S14 1 0.5647 0.7721 0.9689 1\n S S15 1 0.9304 0.2430 0.0005 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Ta2Ge2S10Pa\n_chemical_formula_sum \"Rb2 Ta2 Ge2 S10 Pa1\"\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5895 0.3625 0.3107 1.0000\n Rb Rb2 1.0000 0.4105 0.6375 0.6893 1.0000\n Ta Ta1 1.0000 0.2393 0.0306 0.0058 1.0000\n Ta Ta2 1.0000 0.7607 0.9694 0.9942 1.0000\n Ge Ge1 1.0000 0.9808 0.7031 0.3753 1.0000\n Ge Ge2 1.0000 0.0192 0.2969 0.6247 1.0000\n S S1 1.0000 0.0696 0.7570 0.9995 1.0000\n S S2 1.0000 0.4353 0.2279 0.0311 1.0000\n S S3 1.0000 0.6961 0.8739 0.2903 1.0000\n S S4 1.0000 0.2265 0.8620 0.2955 1.0000\n S S5 1.0000 0.0656 0.3861 0.3592 1.0000\n S S6 1.0000 0.9344 0.6139 0.6408 1.0000\n S S7 1.0000 0.7735 0.1380 0.7045 1.0000\n S S8 1.0000 0.3039 0.1261 0.7097 1.0000\n S S9 1.0000 0.5647 0.7721 0.9689 1.0000\n S S10 1.0000 0.9304 0.2430 0.0005 1.0000\n Pa Pa1 1.0000 0.5155 0.7199 0.3795 1.0000\n" + }, + { + "action_prompt": "Insert Rg between atoms at indices 13 and 6 that are 5.6200 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Sn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sn(PO3)4\n_chemical_formula_sum 'Li4 Sn2 P8 O24'\n_cell_volume 540.6699\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4863 0.7986 0.8178 1\n Li Li1 1 0.7986 0.4863 0.3178 1\n Li Li2 1 0.2014 0.5137 0.6822 1\n Li Li3 1 0.5137 0.2014 0.1822 1\n Sn Sn4 1 0.8691 0.1309 0.7500 1\n Sn Sn5 1 0.1309 0.8691 0.2500 1\n P P6 1 0.9263 0.7732 0.6776 1\n P P7 1 0.7732 0.9263 0.1776 1\n P P8 1 0.7821 0.4545 0.8838 1\n P P9 1 0.4545 0.7821 0.3838 1\n P P10 1 0.5455 0.2179 0.6162 1\n P P11 1 0.2179 0.5455 0.1162 1\n P P12 1 0.2268 0.0737 0.8224 1\n P P13 1 0.0737 0.2268 0.3224 1\n O O14 1 0.8416 0.8777 0.6593 1\n O O15 1 0.8777 0.8416 0.1593 1\n O O16 1 0.9342 0.6794 0.5148 1\n O O17 1 0.6794 0.9342 0.0148 1\n O O18 1 0.8389 0.6492 0.8497 1\n O O19 1 0.6492 0.8389 0.3497 1\n O O20 1 0.9197 0.4200 0.8215 1\n O O21 1 0.4200 0.9197 0.3215 1\n O O22 1 0.4089 0.7106 0.5737 1\n O O23 1 0.1162 0.8838 0.7500 1\n O O24 1 0.6260 0.3740 0.7500 1\n O O25 1 0.7106 0.4089 0.0737 1\n O O26 1 0.2894 0.5911 0.9263 1\n O O27 1 0.3740 0.6260 0.2500 1\n O O28 1 0.8838 0.1162 0.2500 1\n O O29 1 0.5911 0.2894 0.4263 1\n O O30 1 0.5800 0.0803 0.6785 1\n O O31 1 0.0803 0.5800 0.1785 1\n O O32 1 0.3508 0.1611 0.6503 1\n O O33 1 0.1611 0.3508 0.1504 1\n O O34 1 0.3206 0.0658 0.9852 1\n O O35 1 0.0658 0.3206 0.4852 1\n O O36 1 0.1223 0.1584 0.8407 1\n O O37 1 0.1584 0.1223 0.3407 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Sn2P8O24Rg\n_chemical_formula_sum \"Li4 Sn2 P8 O24 Rg1\"\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4863 0.7986 0.8178 1.0000\n Li Li2 1.0000 0.7986 0.4863 0.3178 1.0000\n Li Li3 1.0000 0.2014 0.5137 0.6822 1.0000\n Li Li4 1.0000 0.5137 0.2014 0.1822 1.0000\n Sn Sn1 1.0000 0.8691 0.1309 0.7500 1.0000\n Sn Sn2 1.0000 0.1309 0.8691 0.2500 1.0000\n P P1 1.0000 0.9263 0.7732 0.6776 1.0000\n P P2 1.0000 0.7732 0.9263 0.1776 1.0000\n P P3 1.0000 0.7821 0.4545 0.8838 1.0000\n P P4 1.0000 0.4545 0.7821 0.3838 1.0000\n P P5 1.0000 0.5455 0.2179 0.6162 1.0000\n P P6 1.0000 0.2179 0.5455 0.1162 1.0000\n P P7 1.0000 0.2268 0.0737 0.8224 1.0000\n P P8 1.0000 0.0737 0.2268 0.3224 1.0000\n O O1 1.0000 0.8416 0.8777 0.6593 1.0000\n O O2 1.0000 0.8777 0.8416 0.1593 1.0000\n O O3 1.0000 0.9342 0.6794 0.5148 1.0000\n O O4 1.0000 0.6794 0.9342 0.0148 1.0000\n O O5 1.0000 0.8389 0.6492 0.8497 1.0000\n O O6 1.0000 0.6492 0.8389 0.3497 1.0000\n O O7 1.0000 0.9197 0.4200 0.8215 1.0000\n O O8 1.0000 0.4200 0.9197 0.3215 1.0000\n O O9 1.0000 0.4089 0.7106 0.5737 1.0000\n O O10 1.0000 0.1162 0.8838 0.7500 1.0000\n O O11 1.0000 0.6260 0.3740 0.7500 1.0000\n O O12 1.0000 0.7106 0.4089 0.0737 1.0000\n O O13 1.0000 0.2894 0.5911 0.9263 1.0000\n O O14 1.0000 0.3740 0.6260 0.2500 1.0000\n O O15 1.0000 0.8838 0.1162 0.2500 1.0000\n O O16 1.0000 0.5911 0.2894 0.4263 1.0000\n O O17 1.0000 0.5800 0.0803 0.6785 1.0000\n O O18 1.0000 0.0803 0.5800 0.1785 1.0000\n O O19 1.0000 0.3508 0.1611 0.6503 1.0000\n O O20 1.0000 0.1611 0.3508 0.1504 1.0000\n O O21 1.0000 0.3206 0.0658 0.9852 1.0000\n O O22 1.0000 0.0658 0.3206 0.4852 1.0000\n O O23 1.0000 0.1223 0.1584 0.8407 1.0000\n O O24 1.0000 0.1584 0.1223 0.3407 1.0000\n Rg Rg1 1.0000 0.7160 0.6384 0.5900 1.0000\n" + }, + { + "action_prompt": "Insert Yb between atoms at indices 6 and 22 that are 4.9300 Å from 6 in the cif file.", + "input": "# generated using pymatgen\ndata_Li2Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe(SiO3)2\n_chemical_formula_sum 'Li12 Fe6 Si12 O36'\n_cell_volume 811.7668\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9885 0.9885 0.5115 1\n Li Li1 1 0.6505 0.6505 0.8495 1\n Li Li2 1 0.0873 0.4543 0.5434 1\n Li Li3 1 0.7951 0.0705 0.9245 1\n Li Li4 1 0.3255 0.0400 0.4549 1\n Li Li5 1 0.7066 0.3351 0.1627 1\n Li Li6 1 0.7385 0.7385 0.2615 1\n Li Li7 1 0.4005 0.4005 0.5995 1\n Li Li8 1 0.3351 0.7066 0.7957 1\n Li Li9 1 0.0400 0.3255 0.1795 1\n Li Li10 1 0.0705 0.7951 0.2100 1\n Li Li11 1 0.4543 0.0873 0.9150 1\n Fe Fe12 1 0.8687 0.8687 0.6313 1\n Fe Fe13 1 0.9217 0.2254 0.7449 1\n Fe Fe14 1 0.5051 0.1421 0.3283 1\n Fe Fe15 1 0.6187 0.6187 0.3813 1\n Fe Fe16 1 0.1421 0.5051 0.0246 1\n Fe Fe17 1 0.2254 0.9217 0.1079 1\n Si Si18 1 0.1638 0.1638 0.3362 1\n Si Si19 1 0.4860 0.4860 0.0140 1\n Si Si20 1 0.5622 0.9550 0.0536 1\n Si Si21 1 0.2858 0.5797 0.4310 1\n Si Si22 1 0.8190 0.5465 0.9642 1\n Si Si23 1 0.1964 0.8208 0.6878 1\n Si Si24 1 0.9137 0.9137 0.0862 1\n Si Si25 1 0.2360 0.2360 0.7640 1\n Si Si26 1 0.8208 0.1964 0.2950 1\n Si Si27 1 0.5465 0.8190 0.6703 1\n Si Si28 1 0.5797 0.2858 0.7035 1\n Si Si29 1 0.9550 0.5622 0.4292 1\n O O30 1 0.4274 0.9834 0.0862 1\n O O31 1 0.7480 0.2919 0.7765 1\n O O32 1 0.6049 0.0194 0.9238 1\n O O33 1 0.0262 0.8298 0.6070 1\n O O34 1 0.4671 0.4221 0.1599 1\n O O35 1 0.1792 0.0830 0.4516 1\n O O36 1 0.8054 0.6785 0.8909 1\n O O37 1 0.7628 0.5005 0.9259 1\n O O38 1 0.3985 0.1236 0.3045 1\n O O39 1 0.9455 0.0766 0.8515 1\n O O40 1 0.3241 0.4393 0.4872 1\n O O41 1 0.3591 0.6248 0.4446 1\n O O42 1 0.7984 0.9639 0.0708 1\n O O43 1 0.0901 0.2991 0.7829 1\n O O44 1 0.6430 0.7130 0.2238 1\n O O45 1 0.3262 0.7981 0.6451 1\n O O46 1 0.4735 0.0664 0.5020 1\n O O47 1 0.1638 0.7469 0.8226 1\n O O48 1 0.7469 0.1638 0.2666 1\n O O49 1 0.0664 0.4735 0.9581 1\n O O50 1 0.7981 0.3262 0.2306 1\n O O51 1 0.7130 0.6430 0.4202 1\n O O52 1 0.2991 0.0901 0.8279 1\n O O53 1 0.9639 0.7984 0.1670 1\n O O54 1 0.6248 0.3591 0.5715 1\n O O55 1 0.4393 0.3241 0.7495 1\n O O56 1 0.0766 0.9455 0.1264 1\n O O57 1 0.1236 0.3985 0.1734 1\n O O58 1 0.5005 0.7628 0.8107 1\n O O59 1 0.6785 0.8054 0.6252 1\n O O60 1 0.0830 0.1792 0.2861 1\n O O61 1 0.4221 0.4671 0.9509 1\n O O62 1 0.8298 0.0262 0.5370 1\n O O63 1 0.0194 0.6049 0.4519 1\n O O64 1 0.2919 0.7480 0.1836 1\n O O65 1 0.9834 0.4274 0.5031 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe6Si12O36Yb\n_chemical_formula_sum \"Li12 Fe6 Si12 O36 Yb1\"\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9885 0.9885 0.5115 1.0000\n Li Li2 1.0000 0.6505 0.6505 0.8495 1.0000\n Li Li3 1.0000 0.0873 0.4543 0.5434 1.0000\n Li Li4 1.0000 0.7951 0.0705 0.9245 1.0000\n Li Li5 1.0000 0.3255 0.0400 0.4549 1.0000\n Li Li6 1.0000 0.7066 0.3350 0.1627 1.0000\n Li Li7 1.0000 0.7385 0.7385 0.2615 1.0000\n Li Li8 1.0000 0.4005 0.4005 0.5995 1.0000\n Li Li9 1.0000 0.3351 0.7066 0.7957 1.0000\n Li Li10 1.0000 0.0400 0.3255 0.1795 1.0000\n Li Li11 1.0000 0.0705 0.7951 0.2100 1.0000\n Li Li12 1.0000 0.4543 0.0873 0.9150 1.0000\n Fe Fe1 1.0000 0.8687 0.8687 0.6313 1.0000\n Fe Fe2 1.0000 0.9217 0.2254 0.7449 1.0000\n Fe Fe3 1.0000 0.5051 0.1421 0.3283 1.0000\n Fe Fe4 1.0000 0.6187 0.6187 0.3813 1.0000\n Fe Fe5 1.0000 0.1421 0.5051 0.0246 1.0000\n Fe Fe6 1.0000 0.2254 0.9217 0.1079 1.0000\n Si Si1 1.0000 0.1638 0.1637 0.3362 1.0000\n Si Si2 1.0000 0.4860 0.4860 0.0140 1.0000\n Si Si3 1.0000 0.5622 0.9550 0.0536 1.0000\n Si Si4 1.0000 0.2858 0.5797 0.4310 1.0000\n Si Si5 1.0000 0.8190 0.5465 0.9642 1.0000\n Si Si6 1.0000 0.1964 0.8208 0.6878 1.0000\n Si Si7 1.0000 0.9137 0.9137 0.0862 1.0000\n Si Si8 1.0000 0.2360 0.2360 0.7640 1.0000\n Si Si9 1.0000 0.8208 0.1964 0.2950 1.0000\n Si Si10 1.0000 0.5465 0.8190 0.6703 1.0000\n Si Si11 1.0000 0.5797 0.2858 0.7035 1.0000\n Si Si12 1.0000 0.9550 0.5622 0.4292 1.0000\n O O1 1.0000 0.4274 0.9834 0.0862 1.0000\n O O2 1.0000 0.7480 0.2919 0.7765 1.0000\n O O3 1.0000 0.6049 0.0194 0.9238 1.0000\n O O4 1.0000 0.0262 0.8298 0.6070 1.0000\n O O5 1.0000 0.4671 0.4221 0.1599 1.0000\n O O6 1.0000 0.1792 0.0830 0.4516 1.0000\n O O7 1.0000 0.8054 0.6785 0.8909 1.0000\n O O8 1.0000 0.7628 0.5005 0.9259 1.0000\n O O9 1.0000 0.3985 0.1236 0.3045 1.0000\n O O10 1.0000 0.9455 0.0766 0.8515 1.0000\n O O11 1.0000 0.3241 0.4393 0.4872 1.0000\n O O12 1.0000 0.3591 0.6248 0.4446 1.0000\n O O13 1.0000 0.7984 0.9639 0.0708 1.0000\n O O14 1.0000 0.0901 0.2991 0.7829 1.0000\n O O15 1.0000 0.6430 0.7130 0.2238 1.0000\n O O16 1.0000 0.3262 0.7981 0.6451 1.0000\n O O17 1.0000 0.4735 0.0664 0.5020 1.0000\n O O18 1.0000 0.1638 0.7469 0.8226 1.0000\n O O19 1.0000 0.7469 0.1638 0.2666 1.0000\n O O20 1.0000 0.0664 0.4735 0.9581 1.0000\n O O21 1.0000 0.7981 0.3262 0.2306 1.0000\n O O22 1.0000 0.7130 0.6430 0.4202 1.0000\n O O23 1.0000 0.2991 0.0901 0.8279 1.0000\n O O24 1.0000 0.9639 0.7984 0.1670 1.0000\n O O25 1.0000 0.6248 0.3591 0.5715 1.0000\n O O26 1.0000 0.4393 0.3241 0.7495 1.0000\n O O27 1.0000 0.0766 0.9455 0.1264 1.0000\n O O28 1.0000 0.1236 0.3985 0.1734 1.0000\n O O29 1.0000 0.5005 0.7628 0.8107 1.0000\n O O30 1.0000 0.6785 0.8054 0.6252 1.0000\n O O31 1.0000 0.0830 0.1792 0.2861 1.0000\n O O32 1.0000 0.4221 0.4671 0.9509 1.0000\n O O33 1.0000 0.8298 0.0262 0.5370 1.0000\n O O34 1.0000 0.0194 0.6049 0.4519 1.0000\n O O35 1.0000 0.2919 0.7480 0.1836 1.0000\n O O36 1.0000 0.9834 0.4274 0.5031 1.0000\n Yb Yb1 1.0000 0.7845 0.6288 0.6628 1.0000\n" + }, + { + "action_prompt": "Insert Cf between atoms at indices 3 and 2 that are 3.8300 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_KYSiS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYSiS4\n_chemical_formula_sum 'K2 Y2 Si2 S8'\n_cell_volume 347.1961\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9776 0.7307 0.0653 1\n K K1 1 0.4776 0.2693 0.9347 1\n Y Y2 1 0.4993 0.2302 0.4497 1\n Y Y3 1 0.9993 0.7698 0.5503 1\n Si Si4 1 0.4618 0.7796 0.3247 1\n Si Si5 1 0.9618 0.2204 0.6753 1\n S S6 1 0.4630 0.5836 0.1688 1\n S S7 1 0.2300 0.0200 0.2780 1\n S S8 1 0.7265 0.9765 0.2983 1\n S S9 1 0.9088 0.4203 0.4326 1\n S S10 1 0.4088 0.5797 0.5674 1\n S S11 1 0.2265 0.0235 0.7017 1\n S S12 1 0.7300 0.9800 0.7220 1\n S S13 1 0.9630 0.4164 0.8312 1\n", + "output": "data_image0\n_chemical_formula_structural K2Y2Si2S8Cf\n_chemical_formula_sum \"K2 Y2 Si2 S8 Cf1\"\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9776 0.7307 0.0653 1.0000\n K K2 1.0000 0.4776 0.2693 0.9347 1.0000\n Y Y1 1.0000 0.4993 0.2302 0.4497 1.0000\n Y Y2 1.0000 0.9993 0.7698 0.5503 1.0000\n Si Si1 1.0000 0.4618 0.7796 0.3247 1.0000\n Si Si2 1.0000 0.9618 0.2204 0.6753 1.0000\n S S1 1.0000 0.4630 0.5836 0.1688 1.0000\n S S2 1.0000 0.2300 0.0200 0.2780 1.0000\n S S3 1.0000 0.7265 0.9765 0.2983 1.0000\n S S4 1.0000 0.9088 0.4203 0.4326 1.0000\n S S5 1.0000 0.4088 0.5797 0.5674 1.0000\n S S6 1.0000 0.2265 0.0235 0.7017 1.0000\n S S7 1.0000 0.7300 0.9800 0.7220 1.0000\n S S8 1.0000 0.9630 0.4164 0.8312 1.0000\n Cf Cf1 1.0000 0.6197 0.3602 0.4739 1.0000\n" + }, + { + "action_prompt": "Insert Ar between atoms at indices 1 and 12 that are 1.5200 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Dy2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Ni7\n_chemical_formula_sum 'Dy4 Ni14'\n_cell_volume 241.6988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.9483 0.0517 0.1516 1\n Dy Dy1 1 0.8530 0.1470 0.4410 1\n Dy Dy2 1 0.1470 0.8530 0.5591 1\n Dy Dy3 1 0.0517 0.9483 0.8484 1\n Ni Ni4 1 0.5000 -0.0000 -0.0000 1\n Ni Ni5 1 -0.0000 0.5000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 -0.0000 1\n Ni Ni7 1 0.6099 0.3901 0.1644 1\n Ni Ni8 1 0.2771 0.7229 0.1650 1\n Ni Ni9 1 0.3900 0.1085 0.3278 1\n Ni Ni10 1 0.3899 0.6100 0.3277 1\n Ni Ni11 1 0.8915 0.6100 0.3278 1\n Ni Ni12 1 0.5000 0.5000 0.5000 1\n Ni Ni13 1 0.1085 0.3900 0.6722 1\n Ni Ni14 1 0.6100 0.3900 0.6722 1\n Ni Ni15 1 0.6100 0.8915 0.6722 1\n Ni Ni16 1 0.7229 0.2771 0.8350 1\n Ni Ni17 1 0.3901 0.6099 0.8356 1\n", + "output": "data_image0\n_chemical_formula_structural Dy4Ni14Ar\n_chemical_formula_sum \"Dy4 Ni14 Ar1\"\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.9483 0.0517 0.1516 1.0000\n Dy Dy2 1.0000 0.8530 0.1470 0.4410 1.0000\n Dy Dy3 1.0000 0.1470 0.8530 0.5591 1.0000\n Dy Dy4 1.0000 0.0517 0.9483 0.8484 1.0000\n Ni Ni1 1.0000 0.5000 1.0000 1.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 1.0000 1.0000\n Ni Ni4 1.0000 0.6099 0.3901 0.1644 1.0000\n Ni Ni5 1.0000 0.2771 0.7229 0.1650 1.0000\n Ni Ni6 1.0000 0.3900 0.1085 0.3278 1.0000\n Ni Ni7 1.0000 0.3899 0.6100 0.3277 1.0000\n Ni Ni8 1.0000 0.8915 0.6100 0.3278 1.0000\n Ni Ni9 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni10 1.0000 0.1085 0.3900 0.6722 1.0000\n Ni Ni11 1.0000 0.6100 0.3900 0.6722 1.0000\n Ni Ni12 1.0000 0.6100 0.8915 0.6722 1.0000\n Ni Ni13 1.0000 0.7229 0.2771 0.8350 1.0000\n Ni Ni14 1.0000 0.3901 0.6099 0.8356 1.0000\n Ar Ar1 1.0000 0.6673 0.3327 0.4720 1.0000\n" + }, + { + "action_prompt": "Insert Mo between atoms at indices 22 and 23 that are 1.1500 Å from 22 in the cif file.", + "input": "# generated using pymatgen\ndata_BaNaScSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaScSi2O7\n_chemical_formula_sum 'Ba2 Na2 Sc2 Si4 O14'\n_cell_volume 331.3682\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.7943 0.5338 1\n Ba Ba1 1 0.7500 0.2057 0.4662 1\n Na Na2 1 0.7500 0.2306 0.9984 1\n Na Na3 1 0.2500 0.7694 0.0016 1\n Sc Sc4 1 0.7500 0.7984 0.2652 1\n Sc Sc5 1 0.2500 0.2016 0.7348 1\n Si Si6 1 0.7500 0.8602 0.8433 1\n Si Si7 1 0.2500 0.1398 0.1567 1\n Si Si8 1 0.7500 0.5527 0.6807 1\n Si Si9 1 0.2500 0.4473 0.3193 1\n O O10 1 0.7500 0.6150 0.8475 1\n O O11 1 0.2500 0.3850 0.1525 1\n O O12 1 0.9911 0.9657 0.7489 1\n O O13 1 0.4911 0.0343 0.2511 1\n O O14 1 0.0089 0.0343 0.2511 1\n O O15 1 0.5089 0.9657 0.7489 1\n O O16 1 0.7500 0.8635 0.0243 1\n O O17 1 0.2500 0.1365 0.9757 1\n O O18 1 0.7500 0.7618 0.5237 1\n O O19 1 0.2500 0.2382 0.4763 1\n O O20 1 0.5133 0.4189 0.6868 1\n O O21 1 0.0133 0.5811 0.3132 1\n O O22 1 0.4867 0.5811 0.3132 1\n O O23 1 0.9867 0.4189 0.6868 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Na2Sc2Si4O14Mo\n_chemical_formula_sum \"Ba2 Na2 Sc2 Si4 O14 Mo1\"\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.7943 0.5338 1.0000\n Ba Ba2 1.0000 0.7500 0.2057 0.4662 1.0000\n Na Na1 1.0000 0.7500 0.2306 0.9984 1.0000\n Na Na2 1.0000 0.2500 0.7694 0.0016 1.0000\n Sc Sc1 1.0000 0.7500 0.7984 0.2652 1.0000\n Sc Sc2 1.0000 0.2500 0.2016 0.7348 1.0000\n Si Si1 1.0000 0.7500 0.8602 0.8433 1.0000\n Si Si2 1.0000 0.2500 0.1398 0.1567 1.0000\n Si Si3 1.0000 0.7500 0.5527 0.6807 1.0000\n Si Si4 1.0000 0.2500 0.4473 0.3193 1.0000\n O O1 1.0000 0.7500 0.6150 0.8475 1.0000\n O O2 1.0000 0.2500 0.3850 0.1525 1.0000\n O O3 1.0000 0.9911 0.9657 0.7489 1.0000\n O O4 1.0000 0.4911 0.0343 0.2511 1.0000\n O O5 1.0000 0.0089 0.0343 0.2511 1.0000\n O O6 1.0000 0.5089 0.9657 0.7489 1.0000\n O O7 1.0000 0.7500 0.8635 0.0243 1.0000\n O O8 1.0000 0.2500 0.1365 0.9757 1.0000\n O O9 1.0000 0.7500 0.7618 0.5237 1.0000\n O O10 1.0000 0.2500 0.2382 0.4763 1.0000\n O O11 1.0000 0.5133 0.4189 0.6868 1.0000\n O O12 1.0000 0.0133 0.5811 0.3132 1.0000\n O O13 1.0000 0.4867 0.5811 0.3132 1.0000\n O O14 1.0000 0.9867 0.4189 0.6868 1.0000\n Mo Mo1 1.0000 0.6221 0.5372 0.4144 1.0000\n" + }, + { + "action_prompt": "Insert Es between atoms at indices 8 and 0 that are 2.4600 Å from 8 in the cif file.", + "input": "# generated using pymatgen\ndata_Ca2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SnS4\n_chemical_formula_sum 'Ca8 Sn4 S16'\n_cell_volume 727.7564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2470 0.7959 0.0236 1\n Ca Ca1 1 0.7470 0.2041 0.4764 1\n Ca Ca2 1 0.7530 0.2041 0.9764 1\n Ca Ca3 1 0.2530 0.7959 0.5236 1\n Ca Ca4 1 0.3310 0.7407 0.2827 1\n Ca Ca5 1 0.8310 0.2593 0.2173 1\n Ca Ca6 1 0.6690 0.2593 0.7173 1\n Ca Ca7 1 0.1690 0.7407 0.7827 1\n Sn Sn8 1 0.2646 0.2567 0.0945 1\n Sn Sn9 1 0.7646 0.7433 0.4055 1\n Sn Sn10 1 0.7354 0.7433 0.9055 1\n Sn Sn11 1 0.2354 0.2567 0.5945 1\n S S12 1 0.0086 0.0123 0.1203 1\n S S13 1 0.5086 0.9877 0.3797 1\n S S14 1 0.9914 0.9877 0.8797 1\n S S15 1 0.4914 0.0123 0.6203 1\n S S16 1 0.0141 0.9922 0.3721 1\n S S17 1 0.5141 0.0078 0.1279 1\n S S18 1 0.9859 0.0078 0.6279 1\n S S19 1 0.4859 0.9922 0.8721 1\n S S20 1 0.1856 0.4744 0.1867 1\n S S21 1 0.6856 0.5256 0.3133 1\n S S22 1 0.8144 0.5256 0.8133 1\n S S23 1 0.3144 0.4744 0.6867 1\n S S24 1 0.2166 0.4665 0.4439 1\n S S25 1 0.7166 0.5335 0.0561 1\n S S26 1 0.7834 0.5335 0.5561 1\n S S27 1 0.2834 0.4665 0.9439 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Sn4S16Es\n_chemical_formula_sum \"Ca8 Sn4 S16 Es1\"\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2470 0.7959 0.0236 1.0000\n Ca Ca2 1.0000 0.7470 0.2041 0.4764 1.0000\n Ca Ca3 1.0000 0.7530 0.2041 0.9764 1.0000\n Ca Ca4 1.0000 0.2530 0.7959 0.5236 1.0000\n Ca Ca5 1.0000 0.3310 0.7407 0.2827 1.0000\n Ca Ca6 1.0000 0.8310 0.2593 0.2173 1.0000\n Ca Ca7 1.0000 0.6690 0.2593 0.7173 1.0000\n Ca Ca8 1.0000 0.1690 0.7407 0.7827 1.0000\n Sn Sn1 1.0000 0.2646 0.2567 0.0945 1.0000\n Sn Sn2 1.0000 0.7646 0.7433 0.4055 1.0000\n Sn Sn3 1.0000 0.7354 0.7433 0.9055 1.0000\n Sn Sn4 1.0000 0.2354 0.2567 0.5945 1.0000\n S S1 1.0000 0.0086 0.0123 0.1203 1.0000\n S S2 1.0000 0.5086 0.9877 0.3797 1.0000\n S S3 1.0000 0.9914 0.9877 0.8797 1.0000\n S S4 1.0000 0.4914 0.0123 0.6203 1.0000\n S S5 1.0000 0.0141 0.9922 0.3721 1.0000\n S S6 1.0000 0.5141 0.0078 0.1279 1.0000\n S S7 1.0000 0.9859 0.0078 0.6279 1.0000\n S S8 1.0000 0.4859 0.9922 0.8721 1.0000\n S S9 1.0000 0.1856 0.4744 0.1867 1.0000\n S S10 1.0000 0.6856 0.5256 0.3133 1.0000\n S S11 1.0000 0.8144 0.5256 0.8133 1.0000\n S S12 1.0000 0.3144 0.4744 0.6867 1.0000\n S S13 1.0000 0.2166 0.4665 0.4439 1.0000\n S S14 1.0000 0.7166 0.5335 0.0561 1.0000\n S S15 1.0000 0.7834 0.5335 0.5561 1.0000\n S S16 1.0000 0.2834 0.4665 0.9439 1.0000\n Es Es1 1.0000 0.2523 0.6338 0.0449 1.0000\n" + }, + { + "action_prompt": "Insert Pb between atoms at indices 0 and 30 that are 0.8900 Å from 0 in the cif file.", + "input": "# generated using pymatgen\ndata_LiNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi(PO3)4\n_chemical_formula_sum 'Li2 Ni2 P8 O24'\n_cell_volume 485.8930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0094 0.4065 0.1303 1\n Li Li1 1 0.5094 0.5935 0.8697 1\n Ni Ni2 1 0.2368 0.4888 0.5087 1\n Ni Ni3 1 0.7368 0.5112 0.4913 1\n P P4 1 0.0965 0.9798 0.5469 1\n P P5 1 0.3764 0.9980 0.4628 1\n P P6 1 0.6715 0.8525 0.1006 1\n P P7 1 0.3215 0.7732 0.1162 1\n P P8 1 0.8215 0.2268 0.8838 1\n P P9 1 0.1715 0.1475 0.8994 1\n P P10 1 0.8764 0.0020 0.5372 1\n P P11 1 0.5965 0.0202 0.4531 1\n O O12 1 0.2625 0.9538 0.9522 1\n O O13 1 0.1039 0.9709 0.7745 1\n O O14 1 0.8649 0.0006 0.7625 1\n O O15 1 0.6141 0.8024 0.9308 1\n O O16 1 0.4886 0.8993 0.5030 1\n O O17 1 0.6674 0.8170 0.5510 1\n O O18 1 0.3129 0.7856 0.5728 1\n O O19 1 0.1032 0.7051 0.4920 1\n O O20 1 0.8673 0.7261 0.4847 1\n O O21 1 0.2491 0.6006 0.2388 1\n O O22 1 0.7107 0.6078 0.2243 1\n O O23 1 0.4026 0.6441 0.0220 1\n O O24 1 0.9026 0.3559 0.9780 1\n O O25 1 0.2107 0.3922 0.7757 1\n O O26 1 0.7491 0.3994 0.7612 1\n O O27 1 0.3673 0.2739 0.5153 1\n O O28 1 0.6032 0.2949 0.5080 1\n O O29 1 0.8129 0.2144 0.4272 1\n O O30 1 0.1674 0.1830 0.4490 1\n O O31 1 0.9886 0.1007 0.4970 1\n O O32 1 0.1141 0.1976 0.0692 1\n O O33 1 0.3649 0.9994 0.2375 1\n O O34 1 0.6039 0.0291 0.2255 1\n O O35 1 0.7625 0.0462 0.0478 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ni2P8O24Pb\n_chemical_formula_sum \"Li2 Ni2 P8 O24 Pb1\"\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0094 0.4065 0.1303 1.0000\n Li Li2 1.0000 0.5094 0.5935 0.8697 1.0000\n Ni Ni1 1.0000 0.2368 0.4888 0.5087 1.0000\n Ni Ni2 1.0000 0.7368 0.5112 0.4913 1.0000\n P P1 1.0000 0.0965 0.9798 0.5469 1.0000\n P P2 1.0000 0.3764 0.9980 0.4628 1.0000\n P P3 1.0000 0.6715 0.8525 0.1006 1.0000\n P P4 1.0000 0.3215 0.7732 0.1162 1.0000\n P P5 1.0000 0.8215 0.2268 0.8838 1.0000\n P P6 1.0000 0.1715 0.1475 0.8994 1.0000\n P P7 1.0000 0.8764 0.0020 0.5372 1.0000\n P P8 1.0000 0.5965 0.0202 0.4531 1.0000\n O O1 1.0000 0.2625 0.9538 0.9522 1.0000\n O O2 1.0000 0.1039 0.9709 0.7745 1.0000\n O O3 1.0000 0.8649 0.0006 0.7625 1.0000\n O O4 1.0000 0.6141 0.8024 0.9308 1.0000\n O O5 1.0000 0.4886 0.8993 0.5030 1.0000\n O O6 1.0000 0.6674 0.8170 0.5510 1.0000\n O O7 1.0000 0.3129 0.7856 0.5728 1.0000\n O O8 1.0000 0.1032 0.7051 0.4920 1.0000\n O O9 1.0000 0.8673 0.7261 0.4847 1.0000\n O O10 1.0000 0.2491 0.6006 0.2388 1.0000\n O O11 1.0000 0.7107 0.6078 0.2243 1.0000\n O O12 1.0000 0.4026 0.6441 0.0220 1.0000\n O O13 1.0000 0.9026 0.3559 0.9780 1.0000\n O O14 1.0000 0.2107 0.3922 0.7757 1.0000\n O O15 1.0000 0.7491 0.3994 0.7612 1.0000\n O O16 1.0000 0.3673 0.2739 0.5153 1.0000\n O O17 1.0000 0.6032 0.2949 0.5080 1.0000\n O O18 1.0000 0.8129 0.2144 0.4272 1.0000\n O O19 1.0000 0.1674 0.1830 0.4490 1.0000\n O O20 1.0000 0.9886 0.1007 0.4970 1.0000\n O O21 1.0000 0.1141 0.1976 0.0692 1.0000\n O O22 1.0000 0.3649 0.9994 0.2375 1.0000\n O O23 1.0000 0.6039 0.0291 0.2255 1.0000\n O O24 1.0000 0.7625 0.0462 0.0478 1.0000\n Pb Pb1 1.0000 0.0532 0.3446 0.2185 1.0000\n" + }, + { + "action_prompt": "Insert Rf between atoms at indices 19 and 17 that are 1.5900 Å from 19 in the cif file.", + "input": "# generated using pymatgen\ndata_Li4Fe3(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3(CoO4)3\n_chemical_formula_sum 'Li4 Fe3 Co3 O12'\n_cell_volume 209.6964\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1785 0.1525 0.6524 1\n Li Li1 1 0.8215 0.8475 0.3476 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.0000 0.5000 0.0000 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.6642 0.6684 0.6645 1\n Fe Fe6 1 0.3358 0.3316 0.3355 1\n Co Co7 1 0.5000 0.0000 0.0000 1\n Co Co8 1 0.1670 0.6669 0.6623 1\n Co Co9 1 0.8330 0.3331 0.3377 1\n O O10 1 0.4174 0.8906 0.6893 1\n O O11 1 0.9194 0.8886 0.6720 1\n O O12 1 0.5826 0.1094 0.3107 1\n O O13 1 0.2537 0.7602 0.9706 1\n O O14 1 0.0806 0.1114 0.3280 1\n O O15 1 0.7398 0.7593 0.9819 1\n O O16 1 0.5897 0.5596 0.3534 1\n O O17 1 0.2602 0.2407 0.0181 1\n O O18 1 0.0818 0.5526 0.3469 1\n O O19 1 0.7463 0.2398 0.0294 1\n O O20 1 0.4103 0.4404 0.6466 1\n O O21 1 0.9182 0.4474 0.6531 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe3Co3O12Rf\n_chemical_formula_sum \"Li4 Fe3 Co3 O12 Rf1\"\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1785 0.1525 0.6524 1.0000\n Li Li2 1.0000 0.8215 0.8475 0.3476 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.6642 0.6684 0.6645 1.0000\n Fe Fe3 1.0000 0.3358 0.3316 0.3355 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.1670 0.6669 0.6623 1.0000\n Co Co3 1.0000 0.8330 0.3331 0.3377 1.0000\n O O1 1.0000 0.4174 0.8906 0.6893 1.0000\n O O2 1.0000 0.9194 0.8886 0.6720 1.0000\n O O3 1.0000 0.5826 0.1094 0.3107 1.0000\n O O4 1.0000 0.2537 0.7602 0.9706 1.0000\n O O5 1.0000 0.0806 0.1114 0.3280 1.0000\n O O6 1.0000 0.7398 0.7593 0.9819 1.0000\n O O7 1.0000 0.5897 0.5596 0.3534 1.0000\n O O8 1.0000 0.2602 0.2407 0.0181 1.0000\n O O9 1.0000 0.0818 0.5526 0.3469 1.0000\n O O10 1.0000 0.7463 0.2398 0.0294 1.0000\n O O11 1.0000 0.4103 0.4404 0.6466 1.0000\n O O12 1.0000 0.9182 0.4474 0.6531 1.0000\n Rf Rf1 1.0000 0.4664 0.2404 0.0229 1.0000\n" + }, + { + "action_prompt": "Insert Sm between atoms at indices 17 and 47 that are 1.1000 Å from 17 in the cif file.", + "input": "# generated using pymatgen\ndata_Th2Ta6O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ta6O19\n_chemical_formula_sum 'Th4 Ta12 O38'\n_cell_volume 725.1556\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3333 0.6667 0.5000 1\n Th Th1 1 0.6667 0.3333 0.0000 1\n Th Th2 1 0.6667 0.3333 0.5000 1\n Th Th3 1 0.3333 0.6667 0.0000 1\n Ta Ta4 1 0.6530 0.6530 0.8437 1\n Ta Ta5 1 0.3471 0.0000 0.8437 1\n Ta Ta6 1 0.0000 0.3471 0.8437 1\n Ta Ta7 1 0.0000 0.6530 0.3437 1\n Ta Ta8 1 0.3471 0.0000 0.6563 1\n Ta Ta9 1 0.3471 0.3471 0.3437 1\n Ta Ta10 1 0.6530 0.0000 0.3437 1\n Ta Ta11 1 0.3471 0.3471 0.1563 1\n Ta Ta12 1 0.0000 0.6530 0.1563 1\n Ta Ta13 1 0.0000 0.3471 0.6563 1\n Ta Ta14 1 0.6530 0.6530 0.6563 1\n Ta Ta15 1 0.6530 0.0000 0.1563 1\n O O16 1 0.6667 0.3333 0.1460 1\n O O17 1 0.3333 0.6667 0.6460 1\n O O18 1 0.3333 0.6667 0.3540 1\n O O19 1 0.6667 0.3333 0.8540 1\n O O20 1 0.3333 0.6667 0.8540 1\n O O21 1 0.6667 0.3333 0.3540 1\n O O22 1 0.6667 0.3333 0.6460 1\n O O23 1 0.3333 0.6667 0.1460 1\n O O24 1 0.6192 0.6192 0.9428 1\n O O25 1 0.3808 0.0000 0.9428 1\n O O26 1 0.0000 0.3808 0.9428 1\n O O27 1 0.0000 0.6192 0.4428 1\n O O28 1 0.3808 0.0000 0.5572 1\n O O29 1 0.3808 0.3808 0.4428 1\n O O30 1 0.6192 0.0000 0.4428 1\n O O31 1 0.3808 0.3808 0.0572 1\n O O32 1 0.2364 0.0000 0.1565 1\n O O33 1 0.2364 0.2364 0.6565 1\n O O34 1 0.0000 0.7636 0.6565 1\n O O35 1 0.0000 0.2364 0.1565 1\n O O36 1 0.7636 0.7636 0.1565 1\n O O37 1 0.2364 0.0000 0.3435 1\n O O38 1 0.7636 0.7636 0.3435 1\n O O39 1 0.7636 0.0000 0.6565 1\n O O40 1 0.0000 0.2364 0.3435 1\n O O41 1 0.0000 0.7636 0.8435 1\n O O42 1 0.7636 0.0000 0.8435 1\n O O43 1 0.2364 0.2364 0.8435 1\n O O44 1 0.5970 0.0000 0.2500 1\n O O45 1 0.5970 0.5970 0.7500 1\n O O46 1 0.0000 0.4030 0.7500 1\n O O47 1 0.0000 0.5970 0.2500 1\n O O48 1 0.4030 0.4030 0.2500 1\n O O49 1 0.4030 0.0000 0.7500 1\n O O50 1 0.6192 0.0000 0.0572 1\n O O51 1 0.6192 0.6192 0.5572 1\n O O52 1 0.0000 0.3808 0.5572 1\n O O53 1 0.0000 0.6192 0.0572 1\n", + "output": "data_image0\n_chemical_formula_structural Th4Ta12O38Sm\n_chemical_formula_sum \"Th4 Ta12 O38 Sm1\"\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3333 0.6667 0.5000 1.0000\n Th Th2 1.0000 0.6667 0.3333 0.0000 1.0000\n Th Th3 1.0000 0.6667 0.3333 0.5000 1.0000\n Th Th4 1.0000 0.3333 0.6667 0.0000 1.0000\n Ta Ta1 1.0000 0.6530 0.6530 0.8437 1.0000\n Ta Ta2 1.0000 0.3471 0.0000 0.8437 1.0000\n Ta Ta3 1.0000 0.0000 0.3471 0.8437 1.0000\n Ta Ta4 1.0000 0.0000 0.6530 0.3437 1.0000\n Ta Ta5 1.0000 0.3471 0.0000 0.6563 1.0000\n Ta Ta6 1.0000 0.3471 0.3471 0.3437 1.0000\n Ta Ta7 1.0000 0.6530 0.0000 0.3437 1.0000\n Ta Ta8 1.0000 0.3471 0.3471 0.1563 1.0000\n Ta Ta9 1.0000 0.0000 0.6530 0.1563 1.0000\n Ta Ta10 1.0000 0.0000 0.3471 0.6563 1.0000\n Ta Ta11 1.0000 0.6530 0.6530 0.6563 1.0000\n Ta Ta12 1.0000 0.6530 0.0000 0.1563 1.0000\n O O1 1.0000 0.6667 0.3333 0.1460 1.0000\n O O2 1.0000 0.3333 0.6667 0.6460 1.0000\n O O3 1.0000 0.3333 0.6667 0.3540 1.0000\n O O4 1.0000 0.6667 0.3333 0.8540 1.0000\n O O5 1.0000 0.3333 0.6667 0.8540 1.0000\n O O6 1.0000 0.6667 0.3333 0.3540 1.0000\n O O7 1.0000 0.6667 0.3333 0.6460 1.0000\n O O8 1.0000 0.3333 0.6667 0.1460 1.0000\n O O9 1.0000 0.6192 0.6192 0.9428 1.0000\n O O10 1.0000 0.3808 0.0000 0.9428 1.0000\n O O11 1.0000 0.0000 0.3808 0.9428 1.0000\n O O12 1.0000 0.0000 0.6192 0.4428 1.0000\n O O13 1.0000 0.3808 0.0000 0.5572 1.0000\n O O14 1.0000 0.3808 0.3808 0.4428 1.0000\n O O15 1.0000 0.6192 0.0000 0.4428 1.0000\n O O16 1.0000 0.3808 0.3808 0.0572 1.0000\n O O17 1.0000 0.2364 0.0000 0.1565 1.0000\n O O18 1.0000 0.2364 0.2364 0.6565 1.0000\n O O19 1.0000 0.0000 0.7636 0.6565 1.0000\n O O20 1.0000 1.0000 0.2364 0.1565 1.0000\n O O21 1.0000 0.7636 0.7636 0.1565 1.0000\n O O22 1.0000 0.2364 0.0000 0.3435 1.0000\n O O23 1.0000 0.7636 0.7636 0.3435 1.0000\n O O24 1.0000 0.7636 0.0000 0.6565 1.0000\n O O25 1.0000 1.0000 0.2364 0.3435 1.0000\n O O26 1.0000 0.0000 0.7636 0.8435 1.0000\n O O27 1.0000 0.7636 0.0000 0.8435 1.0000\n O O28 1.0000 0.2364 0.2364 0.8435 1.0000\n O O29 1.0000 0.5970 0.0000 0.2500 1.0000\n O O30 1.0000 0.5970 0.5970 0.7500 1.0000\n O O31 1.0000 0.0000 0.4030 0.7500 1.0000\n O O32 1.0000 0.0000 0.5970 0.2500 1.0000\n O O33 1.0000 0.4030 0.4030 0.2500 1.0000\n O O34 1.0000 0.4030 0.0000 0.7500 1.0000\n O O35 1.0000 0.6192 0.0000 0.0572 1.0000\n O O36 1.0000 0.6192 0.6192 0.5572 1.0000\n O O37 1.0000 0.0000 0.3808 0.5572 1.0000\n O O38 1.0000 0.0000 0.6192 0.0572 1.0000\n Sm Sm1 1.0000 0.2890 0.6574 0.5933 1.0000\n" + }, + { + "action_prompt": "Insert Hs between atoms at indices 11 and 2 that are 1.9700 Å from 11 in the cif file.", + "input": "# generated using pymatgen\ndata_Ba3MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3MnN3\n_chemical_formula_sum 'Ba6 Mn2 N6'\n_cell_volume 322.4333\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6371 0.7217 0.7500 1\n Ba Ba1 1 0.9154 0.6371 0.2500 1\n Ba Ba2 1 0.7217 0.0846 0.2500 1\n Ba Ba3 1 0.2783 0.9154 0.7500 1\n Ba Ba4 1 0.0846 0.3629 0.7500 1\n Ba Ba5 1 0.3629 0.2783 0.2500 1\n Mn Mn6 1 0.3333 0.6667 0.2500 1\n Mn Mn7 1 0.6667 0.3333 0.7500 1\n N N8 1 0.8677 0.5509 0.7500 1\n N N9 1 0.3168 0.8677 0.2500 1\n N N10 1 0.5508 0.6832 0.2500 1\n N N11 1 0.4492 0.3168 0.7500 1\n N N12 1 0.6832 0.1322 0.7500 1\n N N13 1 0.1323 0.4492 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6Mn2N6Hs\n_chemical_formula_sum \"Ba6 Mn2 N6 Hs1\"\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6371 0.7217 0.7500 1.0000\n Ba Ba2 1.0000 0.9154 0.6371 0.2500 1.0000\n Ba Ba3 1.0000 0.7217 0.0846 0.2500 1.0000\n Ba Ba4 1.0000 0.2783 0.9154 0.7500 1.0000\n Ba Ba5 1.0000 0.0846 0.3629 0.7500 1.0000\n Ba Ba6 1.0000 0.3629 0.2783 0.2500 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2500 1.0000\n Mn Mn2 1.0000 0.6667 0.3333 0.7500 1.0000\n N N1 1.0000 0.8677 0.5509 0.7500 1.0000\n N N2 1.0000 0.3168 0.8677 0.2500 1.0000\n N N3 1.0000 0.5508 0.6832 0.2500 1.0000\n N N4 1.0000 0.4492 0.3168 0.7500 1.0000\n N N5 1.0000 0.6832 0.1322 0.7500 1.0000\n N N6 1.0000 0.1323 0.4492 0.2500 1.0000\n Hs Hs1 1.0000 0.5677 0.2158 0.5325 1.0000\n" + }, + { + "action_prompt": "Insert Pu between atoms at indices 10 and 13 that are 3.0900 Å from 10 in the cif file.", + "input": "# generated using pymatgen\ndata_LiSnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnP2O7\n_chemical_formula_sum 'Li2 Sn2 P4 O14'\n_cell_volume 289.8729\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0597 0.2475 0.0409 1\n Li Li1 1 0.9403 0.7525 0.9591 1\n Sn Sn2 1 0.1475 0.4486 0.3363 1\n Sn Sn3 1 0.8525 0.5514 0.6637 1\n P P4 1 0.2894 0.9142 0.3787 1\n P P5 1 0.5026 0.5553 0.1406 1\n P P6 1 0.4974 0.4447 0.8594 1\n P P7 1 0.7106 0.0858 0.6213 1\n O O8 1 0.0843 0.9932 0.4057 1\n O O9 1 0.1467 0.8665 0.2753 1\n O O10 1 0.2911 0.5781 0.0242 1\n O O11 1 0.4399 0.6492 0.5254 1\n O O12 1 0.1876 0.3323 0.8824 1\n O O13 1 0.5910 0.3114 0.8222 1\n O O14 1 0.5253 0.1976 0.2958 1\n O O15 1 0.4747 0.8024 0.7042 1\n O O16 1 0.4090 0.6886 0.1778 1\n O O17 1 0.8124 0.6677 0.1176 1\n O O18 1 0.5601 0.3508 0.4746 1\n O O19 1 0.7089 0.4219 0.9758 1\n O O20 1 0.8533 0.1335 0.7247 1\n O O21 1 0.9157 0.0068 0.5943 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Sn2P4O14Pu\n_chemical_formula_sum \"Li2 Sn2 P4 O14 Pu1\"\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0597 0.2475 0.0409 1.0000\n Li Li2 1.0000 0.9403 0.7525 0.9591 1.0000\n Sn Sn1 1.0000 0.1475 0.4486 0.3363 1.0000\n Sn Sn2 1.0000 0.8525 0.5514 0.6637 1.0000\n P P1 1.0000 0.2894 0.9142 0.3787 1.0000\n P P2 1.0000 0.5026 0.5553 0.1406 1.0000\n P P3 1.0000 0.4974 0.4447 0.8594 1.0000\n P P4 1.0000 0.7106 0.0858 0.6213 1.0000\n O O1 1.0000 0.0843 0.9932 0.4057 1.0000\n O O2 1.0000 0.1467 0.8665 0.2753 1.0000\n O O3 1.0000 0.2911 0.5781 0.0242 1.0000\n O O4 1.0000 0.4399 0.6492 0.5254 1.0000\n O O5 1.0000 0.1876 0.3323 0.8824 1.0000\n O O6 1.0000 0.5910 0.3114 0.8222 1.0000\n O O7 1.0000 0.5253 0.1976 0.2958 1.0000\n O O8 1.0000 0.4747 0.8024 0.7042 1.0000\n O O9 1.0000 0.4090 0.6886 0.1778 1.0000\n O O10 1.0000 0.8124 0.6677 0.1176 1.0000\n O O11 1.0000 0.5601 0.3508 0.4746 1.0000\n O O12 1.0000 0.7089 0.4219 0.9758 1.0000\n O O13 1.0000 0.8533 0.1335 0.7247 1.0000\n O O14 1.0000 0.9157 0.0068 0.5943 1.0000\n Pu Pu1 1.0000 0.3977 0.4833 0.3078 1.0000\n" + }, + { + "action_prompt": "Insert Rn between atoms at indices 12 and 0 that are 5.3700 Å from 12 in the cif file.", + "input": "# generated using pymatgen\ndata_Cr(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)3\n_chemical_formula_sum 'Cr6 P18 O54'\n_cell_volume 982.9787\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0211 0.8591 0.2725 1\n Cr Cr1 1 0.8591 0.0211 0.7725 1\n Cr Cr2 1 0.1686 0.6716 0.8024 1\n Cr Cr3 1 0.6716 0.1686 0.3024 1\n Cr Cr4 1 0.5294 0.3543 0.7695 1\n Cr Cr5 1 0.3543 0.5294 0.2695 1\n P P6 1 0.7778 0.8434 0.5864 1\n P P7 1 0.8434 0.7778 0.0864 1\n P P8 1 0.0967 0.4885 0.6160 1\n P P9 1 0.4885 0.0967 0.1160 1\n P P10 1 0.1521 0.4240 0.1190 1\n P P11 1 0.4240 0.1521 0.6190 1\n P P12 1 0.2198 0.1836 0.5054 1\n P P13 1 0.1836 0.2198 0.0054 1\n P P14 1 0.8775 0.5045 0.5182 1\n P P15 1 0.5045 0.8775 0.0182 1\n P P16 1 0.6111 0.5613 0.9316 1\n P P17 1 0.5613 0.6111 0.4316 1\n P P18 1 0.8138 0.5214 0.0554 1\n P P19 1 0.5214 0.8138 0.5554 1\n P P20 1 0.8709 0.2637 0.4655 1\n P P21 1 0.2637 0.8709 0.9655 1\n P P22 1 0.2029 0.9292 0.4643 1\n P P23 1 0.9292 0.2029 0.9643 1\n O O24 1 0.8190 0.6234 0.1334 1\n O O25 1 0.6234 0.8190 0.6334 1\n O O26 1 0.9136 0.6453 0.3848 1\n O O27 1 0.6453 0.9136 0.8848 1\n O O28 1 0.0764 0.8520 0.4524 1\n O O29 1 0.8520 0.0764 0.9524 1\n O O30 1 0.9568 0.5883 0.8970 1\n O O31 1 0.5883 0.9568 0.3970 1\n O O32 1 0.6009 0.1871 0.1385 1\n O O33 1 0.1871 0.6009 0.6385 1\n O O34 1 0.5218 0.4524 0.9044 1\n O O35 1 0.4524 0.5218 0.4044 1\n O O36 1 0.7013 0.5088 0.9953 1\n O O37 1 0.5088 0.7013 0.4953 1\n O O38 1 0.9709 0.8669 0.0893 1\n O O39 1 0.8669 0.9709 0.5893 1\n O O40 1 0.7482 0.3773 0.2114 1\n O O41 1 0.3773 0.7482 0.7114 1\n O O42 1 0.0025 0.5389 0.5587 1\n O O43 1 0.5389 0.0025 0.0587 1\n O O44 1 0.5306 0.2589 0.6324 1\n O O45 1 0.2589 0.5306 0.1324 1\n O O46 1 0.3243 0.2834 0.8449 1\n O O47 1 0.2834 0.3243 0.3449 1\n O O48 1 0.7391 0.7024 0.7456 1\n O O49 1 0.7024 0.7391 0.2456 1\n O O50 1 0.7355 0.4118 0.6889 1\n O O51 1 0.4118 0.7355 0.1889 1\n O O52 1 0.8953 0.4188 0.4190 1\n O O53 1 0.4188 0.8953 0.9190 1\n O O54 1 0.3023 0.0129 0.8082 1\n O O55 1 0.0129 0.3023 0.3082 1\n O O56 1 0.3454 0.9737 0.3012 1\n O O57 1 0.9737 0.3454 0.8012 1\n O O58 1 0.4558 0.1747 0.9906 1\n O O59 1 0.1747 0.4558 0.4906 1\n O O60 1 0.5984 0.5340 0.5517 1\n O O61 1 0.5340 0.5984 0.0517 1\n O O62 1 0.1725 0.7449 0.9625 1\n O O63 1 0.7449 0.1725 0.4625 1\n O O64 1 0.8414 0.8440 0.4202 1\n O O65 1 0.8440 0.8414 0.9202 1\n O O66 1 0.1996 0.8699 0.1319 1\n O O67 1 0.8699 0.1996 0.6319 1\n O O68 1 0.2005 0.8527 0.6278 1\n O O69 1 0.8527 0.2005 0.1278 1\n O O70 1 0.4841 0.1110 0.4924 1\n O O71 1 0.1110 0.4841 0.9924 1\n O O72 1 0.3282 0.2070 0.5737 1\n O O73 1 0.2070 0.3282 0.0737 1\n O O74 1 0.2290 0.0816 0.4314 1\n O O75 1 0.0816 0.2290 0.9314 1\n O O76 1 0.1150 0.0734 0.1584 1\n O O77 1 0.0734 0.1150 0.6584 1\n", + "output": "data_image0\n_chemical_formula_structural Cr6P18O54Rn\n_chemical_formula_sum \"Cr6 P18 O54 Rn1\"\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0211 0.8591 0.2725 1.0000\n Cr Cr2 1.0000 0.8591 0.0211 0.7725 1.0000\n Cr Cr3 1.0000 0.1686 0.6716 0.8024 1.0000\n Cr Cr4 1.0000 0.6716 0.1686 0.3024 1.0000\n Cr Cr5 1.0000 0.5294 0.3543 0.7695 1.0000\n Cr Cr6 1.0000 0.3543 0.5294 0.2695 1.0000\n P P1 1.0000 0.7778 0.8434 0.5864 1.0000\n P P2 1.0000 0.8434 0.7778 0.0864 1.0000\n P P3 1.0000 0.0967 0.4885 0.6160 1.0000\n P P4 1.0000 0.4885 0.0967 0.1160 1.0000\n P P5 1.0000 0.1521 0.4240 0.1190 1.0000\n P P6 1.0000 0.4240 0.1521 0.6190 1.0000\n P P7 1.0000 0.2198 0.1836 0.5054 1.0000\n P P8 1.0000 0.1836 0.2198 0.0054 1.0000\n P P9 1.0000 0.8775 0.5045 0.5182 1.0000\n P P10 1.0000 0.5045 0.8775 0.0182 1.0000\n P P11 1.0000 0.6111 0.5613 0.9316 1.0000\n P P12 1.0000 0.5613 0.6111 0.4316 1.0000\n P P13 1.0000 0.8138 0.5214 0.0554 1.0000\n P P14 1.0000 0.5214 0.8138 0.5554 1.0000\n P P15 1.0000 0.8709 0.2637 0.4655 1.0000\n P P16 1.0000 0.2637 0.8709 0.9655 1.0000\n P P17 1.0000 0.2029 0.9292 0.4643 1.0000\n P P18 1.0000 0.9292 0.2029 0.9643 1.0000\n O O1 1.0000 0.8190 0.6234 0.1334 1.0000\n O O2 1.0000 0.6234 0.8190 0.6334 1.0000\n O O3 1.0000 0.9136 0.6453 0.3848 1.0000\n O O4 1.0000 0.6453 0.9136 0.8848 1.0000\n O O5 1.0000 0.0764 0.8520 0.4524 1.0000\n O O6 1.0000 0.8520 0.0764 0.9524 1.0000\n O O7 1.0000 0.9568 0.5883 0.8970 1.0000\n O O8 1.0000 0.5883 0.9568 0.3970 1.0000\n O O9 1.0000 0.6009 0.1871 0.1385 1.0000\n O O10 1.0000 0.1871 0.6009 0.6385 1.0000\n O O11 1.0000 0.5218 0.4524 0.9044 1.0000\n O O12 1.0000 0.4524 0.5218 0.4044 1.0000\n O O13 1.0000 0.7013 0.5088 0.9953 1.0000\n O O14 1.0000 0.5088 0.7013 0.4953 1.0000\n O O15 1.0000 0.9709 0.8669 0.0893 1.0000\n O O16 1.0000 0.8669 0.9709 0.5893 1.0000\n O O17 1.0000 0.7482 0.3773 0.2114 1.0000\n O O18 1.0000 0.3773 0.7482 0.7114 1.0000\n O O19 1.0000 0.0025 0.5389 0.5587 1.0000\n O O20 1.0000 0.5389 0.0025 0.0587 1.0000\n O O21 1.0000 0.5306 0.2589 0.6324 1.0000\n O O22 1.0000 0.2589 0.5306 0.1324 1.0000\n O O23 1.0000 0.3243 0.2834 0.8449 1.0000\n O O24 1.0000 0.2834 0.3243 0.3449 1.0000\n O O25 1.0000 0.7391 0.7024 0.7456 1.0000\n O O26 1.0000 0.7024 0.7391 0.2456 1.0000\n O O27 1.0000 0.7355 0.4118 0.6889 1.0000\n O O28 1.0000 0.4118 0.7355 0.1889 1.0000\n O O29 1.0000 0.8953 0.4188 0.4190 1.0000\n O O30 1.0000 0.4188 0.8953 0.9190 1.0000\n O O31 1.0000 0.3023 0.0129 0.8082 1.0000\n O O32 1.0000 0.0129 0.3023 0.3082 1.0000\n O O33 1.0000 0.3454 0.9737 0.3012 1.0000\n O O34 1.0000 0.9737 0.3454 0.8012 1.0000\n O O35 1.0000 0.4558 0.1747 0.9906 1.0000\n O O36 1.0000 0.1747 0.4558 0.4906 1.0000\n O O37 1.0000 0.5984 0.5340 0.5517 1.0000\n O O38 1.0000 0.5340 0.5984 0.0517 1.0000\n O O39 1.0000 0.1725 0.7449 0.9625 1.0000\n O O40 1.0000 0.7449 0.1725 0.4625 1.0000\n O O41 1.0000 0.8414 0.8440 0.4202 1.0000\n O O42 1.0000 0.8440 0.8414 0.9202 1.0000\n O O43 1.0000 0.1996 0.8699 0.1319 1.0000\n O O44 1.0000 0.8699 0.1996 0.6319 1.0000\n O O45 1.0000 0.2005 0.8527 0.6278 1.0000\n O O46 1.0000 0.8527 0.2005 0.1278 1.0000\n O O47 1.0000 0.4841 0.1110 0.4924 1.0000\n O O48 1.0000 0.1110 0.4841 0.9924 1.0000\n O O49 1.0000 0.3282 0.2070 0.5737 1.0000\n O O50 1.0000 0.2070 0.3282 0.0737 1.0000\n O O51 1.0000 0.2290 0.0816 0.4314 1.0000\n O O52 1.0000 0.0816 0.2290 0.9314 1.0000\n O O53 1.0000 0.1150 0.0734 0.1584 1.0000\n O O54 1.0000 0.0734 0.1150 0.6584 1.0000\n Rn Rn1 1.0000 0.0992 0.5935 0.3641 1.0000\n" + }, + { + "action_prompt": "Insert Tl between atoms at indices 3 and 7 that are 1.5400 Å from 3 in the cif file.", + "input": "# generated using pymatgen\ndata_Sm(CuO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(CuO2)2\n_chemical_formula_sum 'Sm2 Cu4 O8'\n_cell_volume 158.2713\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8746 0.1246 0.7493 1\n Sm Sm1 1 0.1254 0.8754 0.2507 1\n Cu Cu2 1 0.5000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.0000 1\n Cu Cu4 1 -0.0000 0.5000 0.5000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7130 0.5275 0.8551 1\n O O7 1 0.1422 0.8276 0.8551 1\n O O8 1 0.2870 0.4725 0.1449 1\n O O9 1 0.8578 0.1724 0.1449 1\n O O10 1 0.5374 0.1405 0.3487 1\n O O11 1 0.8112 0.7082 0.3486 1\n O O12 1 0.1888 0.2918 0.6514 1\n O O13 1 0.4626 0.8595 0.6513 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2Cu4O8Tl\n_chemical_formula_sum \"Sm2 Cu4 O8 Tl1\"\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8746 0.1246 0.7493 1.0000\n Sm Sm2 1.0000 0.1254 0.8754 0.2507 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 1.0000 0.5000 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7130 0.5275 0.8551 1.0000\n O O2 1.0000 0.1422 0.8276 0.8551 1.0000\n O O3 1.0000 0.2870 0.4725 0.1449 1.0000\n O O4 1.0000 0.8578 0.1724 0.1449 1.0000\n O O5 1.0000 0.5374 0.1405 0.3487 1.0000\n O O6 1.0000 0.8112 0.7082 0.3486 1.0000\n O O7 1.0000 0.1888 0.2918 0.6514 1.0000\n O O8 1.0000 0.4626 0.8595 0.6513 1.0000\n Tl Tl1 1.0000 0.4096 0.5827 0.2160 1.0000\n" + }, + { + "action_prompt": "Insert Cu between atoms at indices 14 and 2 that are 2.6100 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_Tc7B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc7B3\n_chemical_formula_sum 'Tc14 B6'\n_cell_volume 233.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5456 0.4544 0.0484 1\n Tc Tc1 1 0.4544 0.5456 0.5484 1\n Tc Tc2 1 0.5456 0.0913 0.0484 1\n Tc Tc3 1 0.9087 0.4544 0.0484 1\n Tc Tc4 1 0.0913 0.5456 0.5484 1\n Tc Tc5 1 0.4544 0.9087 0.5484 1\n Tc Tc6 1 0.1237 0.8763 0.2549 1\n Tc Tc7 1 0.8763 0.1237 0.7549 1\n Tc Tc8 1 0.1237 0.2474 0.2549 1\n Tc Tc9 1 0.7526 0.8763 0.2549 1\n Tc Tc10 1 0.2474 0.1237 0.7549 1\n Tc Tc11 1 0.8763 0.7526 0.7549 1\n Tc Tc12 1 0.3333 0.6667 0.0819 1\n Tc Tc13 1 0.6667 0.3333 0.5819 1\n B B14 1 0.8107 0.6215 0.3401 1\n B B15 1 0.1893 0.8107 0.8401 1\n B B16 1 0.8107 0.1893 0.3401 1\n B B17 1 0.3785 0.1893 0.3401 1\n B B18 1 0.6215 0.8107 0.8401 1\n B B19 1 0.1893 0.3785 0.8401 1\n", + "output": "data_image0\n_chemical_formula_structural Tc14B6Cu\n_chemical_formula_sum \"Tc14 B6 Cu1\"\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0000 0.5456 0.4544 0.0484 1.0000\n Tc Tc2 1.0000 0.4544 0.5456 0.5484 1.0000\n Tc Tc3 1.0000 0.5456 0.0913 0.0484 1.0000\n Tc Tc4 1.0000 0.9087 0.4544 0.0484 1.0000\n Tc Tc5 1.0000 0.0913 0.5456 0.5484 1.0000\n Tc Tc6 1.0000 0.4544 0.9087 0.5484 1.0000\n Tc Tc7 1.0000 0.1237 0.8763 0.2549 1.0000\n Tc Tc8 1.0000 0.8763 0.1237 0.7549 1.0000\n Tc Tc9 1.0000 0.1237 0.2474 0.2549 1.0000\n Tc Tc10 1.0000 0.7526 0.8763 0.2549 1.0000\n Tc Tc11 1.0000 0.2474 0.1237 0.7549 1.0000\n Tc Tc12 1.0000 0.8763 0.7526 0.7549 1.0000\n Tc Tc13 1.0000 0.3333 0.6667 0.0819 1.0000\n Tc Tc14 1.0000 0.6667 0.3333 0.5819 1.0000\n B B1 1.0000 0.8107 0.6215 0.3401 1.0000\n B B2 1.0000 0.1893 0.8107 0.8401 1.0000\n B B3 1.0000 0.8107 0.1893 0.3401 1.0000\n B B4 1.0000 0.3785 0.1893 0.3401 1.0000\n B B5 1.0000 0.6215 0.8107 0.8401 1.0000\n B B6 1.0000 0.1893 0.3785 0.8401 1.0000\n Cu Cu1 1.0000 0.6243 0.2487 0.1350 1.0000\n" + }, + { + "action_prompt": "Insert Ga between atoms at indices 13 and 17 that are 1.6200 Å from 13 in the cif file.", + "input": "# generated using pymatgen\ndata_Te6RhCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6RhCl3\n_chemical_formula_sum 'Te12 Rh2 Cl6'\n_cell_volume 606.4810\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.8109 0.8270 0.0798 1\n Te Te1 1 0.0798 0.8109 0.8270 1\n Te Te2 1 0.8270 0.0798 0.8109 1\n Te Te3 1 0.6730 0.6891 0.4202 1\n Te Te4 1 0.6891 0.4202 0.6730 1\n Te Te5 1 0.4202 0.6730 0.6891 1\n Te Te6 1 0.1891 0.1730 0.9202 1\n Te Te7 1 0.9202 0.1891 0.1730 1\n Te Te8 1 0.1730 0.9202 0.1891 1\n Te Te9 1 0.3270 0.3109 0.5798 1\n Te Te10 1 0.3109 0.5798 0.3270 1\n Te Te11 1 0.5798 0.3270 0.3109 1\n Rh Rh12 1 0.7500 0.7500 0.7500 1\n Rh Rh13 1 0.2500 0.2500 0.2500 1\n Cl Cl14 1 0.0143 0.7500 0.4857 1\n Cl Cl15 1 0.7500 0.4857 0.0143 1\n Cl Cl16 1 0.4857 0.0143 0.7500 1\n Cl Cl17 1 0.9857 0.2500 0.5143 1\n Cl Cl18 1 0.2500 0.5143 0.9857 1\n Cl Cl19 1 0.5143 0.9857 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Te12Rh2Cl6Ga\n_chemical_formula_sum \"Te12 Rh2 Cl6 Ga1\"\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.8109 0.8270 0.0798 1.0000\n Te Te2 1.0000 0.0798 0.8109 0.8270 1.0000\n Te Te3 1.0000 0.8270 0.0798 0.8109 1.0000\n Te Te4 1.0000 0.6730 0.6891 0.4202 1.0000\n Te Te5 1.0000 0.6891 0.4202 0.6730 1.0000\n Te Te6 1.0000 0.4202 0.6730 0.6891 1.0000\n Te Te7 1.0000 0.1891 0.1730 0.9202 1.0000\n Te Te8 1.0000 0.9202 0.1891 0.1730 1.0000\n Te Te9 1.0000 0.1730 0.9202 0.1891 1.0000\n Te Te10 1.0000 0.3270 0.3109 0.5798 1.0000\n Te Te11 1.0000 0.3109 0.5798 0.3270 1.0000\n Te Te12 1.0000 0.5798 0.3270 0.3109 1.0000\n Rh Rh1 1.0000 0.7500 0.7500 0.7500 1.0000\n Rh Rh2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cl Cl1 1.0000 0.0143 0.7500 0.4857 1.0000\n Cl Cl2 1.0000 0.7500 0.4857 0.0143 1.0000\n Cl Cl3 1.0000 0.4857 0.0143 0.7500 1.0000\n Cl Cl4 1.0000 0.9857 0.2500 0.5143 1.0000\n Cl Cl5 1.0000 0.2500 0.5143 0.9857 1.0000\n Cl Cl6 1.0000 0.5143 0.9857 0.2500 1.0000\n Ga Ga1 1.0000 0.4377 0.2500 0.3174 1.0000\n" + }, + { + "action_prompt": "Insert Nb between atoms at indices 25 and 9 that are 8.4500 Å from 25 in the cif file.", + "input": "# generated using pymatgen\ndata_Np3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Np3S5\n_chemical_formula_sum 'Np12 S20'\n_cell_volume 715.1725\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0216 0.0024 0.6764 1\n Np Np1 1 0.5216 0.9976 0.8236 1\n Np Np2 1 0.4784 0.4976 0.1764 1\n Np Np3 1 0.9784 0.5024 0.3236 1\n Np Np4 1 0.9784 0.9976 0.3236 1\n Np Np5 1 0.4784 0.0024 0.1764 1\n Np Np6 1 0.5216 0.5024 0.8236 1\n Np Np7 1 0.0216 0.4976 0.6764 1\n Np Np8 1 0.5606 0.2500 0.5052 1\n Np Np9 1 0.0606 0.7500 0.9948 1\n Np Np10 1 0.9394 0.2500 0.0052 1\n Np Np11 1 0.4394 0.7500 0.4948 1\n S S12 1 0.3338 0.2500 0.6881 1\n S S13 1 0.8338 0.7500 0.8119 1\n S S14 1 0.1662 0.2500 0.1881 1\n S S15 1 0.6662 0.7500 0.3119 1\n S S16 1 0.9567 0.2500 0.5012 1\n S S17 1 0.4567 0.7500 -0.0012 1\n S S18 1 0.5433 0.2500 0.0012 1\n S S19 1 0.0433 0.7500 0.4988 1\n S S20 1 0.6663 0.5376 0.5969 1\n S S21 1 0.1663 0.4624 0.9031 1\n S S22 1 0.8337 0.9624 0.0969 1\n S S23 1 0.3337 0.0376 0.4031 1\n S S24 1 0.3337 0.4624 0.4031 1\n S S25 1 0.8337 0.5376 0.0969 1\n S S26 1 0.1663 0.0376 0.9031 1\n S S27 1 0.6663 0.9624 0.5969 1\n S S28 1 0.8074 0.2500 0.7875 1\n S S29 1 0.3074 0.7500 0.7125 1\n S S30 1 0.6926 0.2500 0.2875 1\n S S31 1 0.1926 0.7500 0.2125 1\n", + "output": "data_image0\n_chemical_formula_structural Np12S20Nb\n_chemical_formula_sum \"Np12 S20 Nb1\"\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.0216 0.0024 0.6764 1.0000\n Np Np2 1.0000 0.5216 0.9976 0.8236 1.0000\n Np Np3 1.0000 0.4784 0.4976 0.1764 1.0000\n Np Np4 1.0000 0.9784 0.5024 0.3236 1.0000\n Np Np5 1.0000 0.9784 0.9976 0.3236 1.0000\n Np Np6 1.0000 0.4784 0.0024 0.1764 1.0000\n Np Np7 1.0000 0.5216 0.5024 0.8236 1.0000\n Np Np8 1.0000 0.0216 0.4976 0.6764 1.0000\n Np Np9 1.0000 0.5606 0.2500 0.5052 1.0000\n Np Np10 1.0000 0.0606 0.7500 0.9948 1.0000\n Np Np11 1.0000 0.9394 0.2500 0.0052 1.0000\n Np Np12 1.0000 0.4394 0.7500 0.4948 1.0000\n S S1 1.0000 0.3338 0.2500 0.6881 1.0000\n S S2 1.0000 0.8338 0.7500 0.8119 1.0000\n S S3 1.0000 0.1662 0.2500 0.1881 1.0000\n S S4 1.0000 0.6662 0.7500 0.3119 1.0000\n S S5 1.0000 0.9567 0.2500 0.5012 1.0000\n S S6 1.0000 0.4567 0.7500 0.9988 1.0000\n S S7 1.0000 0.5433 0.2500 0.0012 1.0000\n S S8 1.0000 0.0433 0.7500 0.4988 1.0000\n S S9 1.0000 0.6663 0.5376 0.5969 1.0000\n S S10 1.0000 0.1663 0.4624 0.9031 1.0000\n S S11 1.0000 0.8337 0.9624 0.0969 1.0000\n S S12 1.0000 0.3337 0.0376 0.4031 1.0000\n S S13 1.0000 0.3337 0.4624 0.4031 1.0000\n S S14 1.0000 0.8337 0.5376 0.0969 1.0000\n S S15 1.0000 0.1663 0.0376 0.9031 1.0000\n S S16 1.0000 0.6663 0.9624 0.5969 1.0000\n S S17 1.0000 0.8074 0.2500 0.7875 1.0000\n S S18 1.0000 0.3074 0.7500 0.7125 1.0000\n S S19 1.0000 0.6926 0.2500 0.2875 1.0000\n S S20 1.0000 0.1926 0.7500 0.2125 1.0000\n Nb Nb1 1.0000 0.2991 0.6845 0.7178 1.0000\n" + }, + { + "action_prompt": "Insert Br between atoms at indices 1 and 10 that are 4.3800 Å from 1 in the cif file.", + "input": "# generated using pymatgen\ndata_Er2Ga8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Co\n_chemical_formula_sum 'Er2 Ga8 Co1'\n_cell_volume 190.7417\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 1.0000 0.0000 0.3057 1\n Er Er1 1 -0.0000 -0.0000 0.6943 1\n Ga Ga2 1 0.5000 -0.0000 0.1159 1\n Ga Ga3 1 -0.0000 0.5000 0.1159 1\n Ga Ga4 1 0.5000 0.5000 0.3050 1\n Ga Ga5 1 0.5000 -0.0000 0.5000 1\n Ga Ga6 1 0.0000 0.5000 0.5000 1\n Ga Ga7 1 0.5000 0.5000 0.6950 1\n Ga Ga8 1 0.5000 0.0000 0.8841 1\n Ga Ga9 1 0.0000 0.5000 0.8841 1\n Co Co10 1 0.0000 0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er2Ga8CoBr\n_chemical_formula_sum \"Er2 Ga8 Co1 Br1\"\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 1.0000 1e-06 0.3057 1.0000\n Er Er2 1.0000 0.0000 0.0000 0.6943 1.0000\n Ga Ga1 1.0000 0.5000 0.0000 0.1159 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.1159 1.0000\n Ga Ga3 1.0000 0.5000 0.5000 0.3050 1.0000\n Ga Ga4 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga5 1.0000 1e-06 0.5000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6950 1.0000\n Ga Ga7 1.0000 0.5000 0.0000 0.8841 1.0000\n Ga Ga8 1.0000 0.0000 0.5000 0.8841 1.0000\n Co Co1 1.0000 1e-06 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.0000 0.0000 0.2950 1.0000\n" + }, + { + "action_prompt": "Insert As between atoms at indices 7 and 14 that are 2.6200 Å from 7 in the cif file.", + "input": "# generated using pymatgen\ndata_Pr7O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr7O12\n_chemical_formula_sum 'Pr7 O12'\n_cell_volume 400.6033\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.8612 0.6081 0.3072 1\n Pr Pr2 1 0.6991 0.1388 0.5307 1\n Pr Pr3 1 0.3919 0.3009 0.1621 1\n Pr Pr4 1 0.1388 0.3919 0.6928 1\n Pr Pr5 1 0.3009 0.8612 0.4693 1\n Pr Pr6 1 0.6081 0.6991 0.8379 1\n O O7 1 0.9338 0.6744 0.7349 1\n O O8 1 0.0605 0.0662 0.3918 1\n O O9 1 0.3256 0.9395 0.8733 1\n O O10 1 0.0662 0.3256 0.2651 1\n O O11 1 0.9395 0.9338 0.6082 1\n O O12 1 0.6744 0.0605 0.1267 1\n O O13 1 0.5809 0.8210 0.2593 1\n O O14 1 0.4383 0.4191 0.5981 1\n O O15 1 0.1790 0.5617 0.1426 1\n O O16 1 0.4191 0.1790 0.7407 1\n O O17 1 0.5617 0.5809 0.4019 1\n O O18 1 0.8210 0.4383 0.8574 1\n", + "output": "data_image0\n_chemical_formula_structural Pr7O12As\n_chemical_formula_sum \"Pr7 O12 As1\"\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr2 1.0000 0.8612 0.6081 0.3072 1.0000\n Pr Pr3 1.0000 0.6991 0.1388 0.5307 1.0000\n Pr Pr4 1.0000 0.3919 0.3009 0.1621 1.0000\n Pr Pr5 1.0000 0.1388 0.3919 0.6928 1.0000\n Pr Pr6 1.0000 0.3009 0.8612 0.4693 1.0000\n Pr Pr7 1.0000 0.6081 0.6991 0.8379 1.0000\n O O1 1.0000 0.9338 0.6744 0.7349 1.0000\n O O2 1.0000 0.0605 0.0662 0.3918 1.0000\n O O3 1.0000 0.3256 0.9395 0.8733 1.0000\n O O4 1.0000 0.0662 0.3256 0.2651 1.0000\n O O5 1.0000 0.9395 0.9338 0.6082 1.0000\n O O6 1.0000 0.6744 0.0605 0.1267 1.0000\n O O7 1.0000 0.5809 0.8210 0.2593 1.0000\n O O8 1.0000 0.4383 0.4191 0.5981 1.0000\n O O9 1.0000 0.1790 0.5617 0.1426 1.0000\n O O10 1.0000 0.4191 0.1790 0.7407 1.0000\n O O11 1.0000 0.5617 0.5809 0.4019 1.0000\n O O12 1.0000 0.8210 0.4383 0.8574 1.0000\n As As1 1.0000 0.5732 0.4886 0.6354 1.0000\n" + }, + { + "action_prompt": "Insert Al between atoms at indices 27 and 11 that are 4.0100 Å from 27 in the cif file.", + "input": "# generated using pymatgen\ndata_La8Al7GaO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La8Al7GaO24\n_chemical_formula_sum 'La8 Al7 Ga1 O24'\n_cell_volume 448.0743\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2502 0.2502 0.2502 1\n La La1 1 0.2502 0.2502 0.7498 1\n La La2 1 0.2502 0.7498 0.2502 1\n La La3 1 0.2502 0.7498 0.7498 1\n La La4 1 0.7498 0.2502 0.2502 1\n La La5 1 0.7498 0.2502 0.7498 1\n La La6 1 0.7498 0.7498 0.2502 1\n La La7 1 0.7498 0.7498 0.7498 1\n Al Al8 1 0.0000 0.0000 0.5000 1\n Al Al9 1 0.0000 0.5000 0.0000 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.5000 0.0000 0.0000 1\n Al Al12 1 0.5000 0.0000 0.5000 1\n Al Al13 1 0.5000 0.5000 0.0000 1\n Al Al14 1 0.5000 0.5000 0.5000 1\n Ga Ga15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.0000 0.2557 0.0000 1\n O O17 1 0.0000 0.2504 0.5000 1\n O O18 1 0.0000 0.7443 0.0000 1\n O O19 1 0.0000 0.7496 0.5000 1\n O O20 1 0.5000 0.2504 0.0000 1\n O O21 1 0.5000 0.2501 0.5000 1\n O O22 1 0.5000 0.7496 0.0000 1\n O O23 1 0.5000 0.7499 0.5000 1\n O O24 1 0.0000 0.0000 0.2557 1\n O O25 1 0.0000 0.0000 0.7443 1\n O O26 1 0.0000 0.5000 0.2504 1\n O O27 1 0.0000 0.5000 0.7496 1\n O O28 1 0.5000 0.0000 0.2504 1\n O O29 1 0.5000 0.0000 0.7496 1\n O O30 1 0.5000 0.5000 0.2501 1\n O O31 1 0.5000 0.5000 0.7499 1\n O O32 1 0.2557 0.0000 0.0000 1\n O O33 1 0.2504 0.0000 0.5000 1\n O O34 1 0.2504 0.5000 0.0000 1\n O O35 1 0.2501 0.5000 0.5000 1\n O O36 1 0.7443 0.0000 0.0000 1\n O O37 1 0.7496 0.0000 0.5000 1\n O O38 1 0.7496 0.5000 0.0000 1\n O O39 1 0.7499 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural La8Al7GaO24Al\n_chemical_formula_sum \"La8 Al8 Ga1 O24\"\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2502 0.2502 0.2502 1.0000\n La La2 1.0000 0.2502 0.2502 0.7498 1.0000\n La La3 1.0000 0.2502 0.7498 0.2502 1.0000\n La La4 1.0000 0.2502 0.7498 0.7498 1.0000\n La La5 1.0000 0.7498 0.2502 0.2502 1.0000\n La La6 1.0000 0.7498 0.2502 0.7498 1.0000\n La La7 1.0000 0.7498 0.7498 0.2502 1.0000\n La La8 1.0000 0.7498 0.7498 0.7498 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.0000 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2504 0.5000 1.0000\n O O3 1.0000 0.0000 0.7443 0.0000 1.0000\n O O4 1.0000 0.0000 0.7496 0.5000 1.0000\n O O5 1.0000 0.5000 0.2504 0.0000 1.0000\n O O6 1.0000 0.5000 0.2501 0.5000 1.0000\n O O7 1.0000 0.5000 0.7496 0.0000 1.0000\n O O8 1.0000 0.5000 0.7499 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.2557 1.0000\n O O10 1.0000 0.0000 0.0000 0.7443 1.0000\n O O11 1.0000 0.0000 0.5000 0.2504 1.0000\n O O12 1.0000 0.0000 0.5000 0.7496 1.0000\n O O13 1.0000 0.5000 0.0000 0.2504 1.0000\n O O14 1.0000 0.5000 0.0000 0.7496 1.0000\n O O15 1.0000 0.5000 0.5000 0.2501 1.0000\n O O16 1.0000 0.5000 0.5000 0.7499 1.0000\n O O17 1.0000 0.2557 0.0000 0.0000 1.0000\n O O18 1.0000 0.2504 0.0000 0.5000 1.0000\n O O19 1.0000 0.2504 0.5000 0.0000 1.0000\n O O20 1.0000 0.2501 0.5000 0.5000 1.0000\n O O21 1.0000 0.7443 0.0000 0.0000 1.0000\n O O22 1.0000 0.7496 0.0000 0.5000 1.0000\n O O23 1.0000 0.7496 0.5000 0.0000 1.0000\n O O24 1.0000 0.7499 0.5000 0.5000 1.0000\n Al Al8 1.0000 0.2544 0.2456 0.3682 1.0000\n" + }, + { + "action_prompt": "Insert Ds between atoms at indices 14 and 7 that are 1.6300 Å from 14 in the cif file.", + "input": "# generated using pymatgen\ndata_TlGeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeBr3\n_chemical_formula_sum 'Tl4 Ge4 Br12'\n_cell_volume 617.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.7500 0.0790 0.6686 1\n Tl Tl1 1 0.2500 0.9210 0.3314 1\n Tl Tl2 1 0.7500 0.5790 0.8314 1\n Tl Tl3 1 0.2500 0.4210 0.1686 1\n Ge Ge4 1 0.2500 0.1618 0.9361 1\n Ge Ge5 1 0.7500 0.8382 0.0639 1\n Ge Ge6 1 0.2500 0.6618 0.5639 1\n Ge Ge7 1 0.7500 0.3382 0.4361 1\n Br Br8 1 0.7500 0.3328 0.0036 1\n Br Br9 1 0.2500 0.6672 0.9964 1\n Br Br10 1 0.7500 0.8328 0.4964 1\n Br Br11 1 0.2500 0.1672 0.5036 1\n Br Br12 1 0.2500 0.0176 0.1199 1\n Br Br13 1 0.7500 0.9824 0.8801 1\n Br Br14 1 0.2500 0.5176 0.3801 1\n Br Br15 1 0.7500 0.4824 0.6199 1\n Br Br16 1 0.2500 0.2966 0.7927 1\n Br Br17 1 0.7500 0.7034 0.2073 1\n Br Br18 1 0.2500 0.7966 0.7073 1\n Br Br19 1 0.7500 0.2034 0.2927 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4Ge4Br12Ds\n_chemical_formula_sum \"Tl4 Ge4 Br12 Ds1\"\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.7500 0.0790 0.6686 1.0000\n Tl Tl2 1.0000 0.2500 0.9210 0.3314 1.0000\n Tl Tl3 1.0000 0.7500 0.5790 0.8314 1.0000\n Tl Tl4 1.0000 0.2500 0.4210 0.1686 1.0000\n Ge Ge1 1.0000 0.2500 0.1618 0.9361 1.0000\n Ge Ge2 1.0000 0.7500 0.8382 0.0639 1.0000\n Ge Ge3 1.0000 0.2500 0.6618 0.5639 1.0000\n Ge Ge4 1.0000 0.7500 0.3382 0.4361 1.0000\n Br Br1 1.0000 0.7500 0.3328 0.0036 1.0000\n Br Br2 1.0000 0.2500 0.6672 0.9964 1.0000\n Br Br3 1.0000 0.7500 0.8328 0.4964 1.0000\n Br Br4 1.0000 0.2500 0.1672 0.5036 1.0000\n Br Br5 1.0000 0.2500 0.0176 0.1199 1.0000\n Br Br6 1.0000 0.7500 0.9824 0.8801 1.0000\n Br Br7 1.0000 0.2500 0.5176 0.3801 1.0000\n Br Br8 1.0000 0.7500 0.4824 0.6199 1.0000\n Br Br9 1.0000 0.2500 0.2966 0.7927 1.0000\n Br Br10 1.0000 0.7500 0.7034 0.2073 1.0000\n Br Br11 1.0000 0.2500 0.7966 0.7073 1.0000\n Br Br12 1.0000 0.7500 0.2034 0.2927 1.0000\n Ds Ds1 1.0000 0.5378 0.4144 0.4124 1.0000\n" + } +] \ No newline at end of file